 vasp.6.2.1 16May21 (build Oct 21 2023 21:03:18) complex                        
  
 executed on             LinuxIFC date 2024.06.20  04:08:09
 running on    2 total cores
 distrk:  each k-point on    2 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    2 groups


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


 INCAR:
   ENCUT = 600
   EDIFF = 1e-06
   EDIFFG = 1e-05
   ALGO = normal
   IALGO = 48
   MAXMIX = 40
   IBRION = 0
   NBLOCK = 1
   KBLOCK = 10
   POTIM = 1
   ISYM = 0
   ISIF = 2
   SMASS = 2
   MDALGO = 2
   NSW = 500
   TEBEG = 300
   PSTRESS = 0.0001
   LREAL = False
   PREC = normal
   ISTART = 0
   ISMEAR = 2
   SIGMA = 0.2
   NPAR = 13
   NCORE = 1
   NSIM = 4
   NELMIN = 4
   NWRITE = 0
   LCHARG = False
   LPLANE = True
   LWAVE = False
   IWAVPR = 11
   LVDW = True
   IVDW = 12

 POTCAR:    PAW_PBE C 08Apr2002                   
 -----------------------------------------------------------------------------
|                                                                             |
|           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   !!!           |
|                                                                             |
|     The value NPAR = 13 specified in the INCAR file was overwritten,        |
|     because it was not compatible with the 2 processes available:           |
|     NPAR = 2                                                                |
|     was used instead, please check that this makes sense for your           |
|     machine.                                                                |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE C 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
 
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0057 (will be added to EATOM!!)
 
 
 POSCAR:  C
  positions in direct lattice
  No initial velocities read in
 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  0.154  0.162  0.502-   4 1.31   6 1.73   2 1.95
   2  0.341  0.340  0.500-   3 1.31   5 1.69   1 1.95
   3  0.190  0.649  0.500-   2 1.31   4 1.77   8 1.97
   4  0.324  0.854  0.499-   1 1.31   3 1.77   7 1.87
   5  0.664  0.151  0.501-   8 1.32   2 1.69   6 1.87
   6  0.828  0.341  0.497-   7 1.38   1 1.73   5 1.87
   7  0.677  0.666  0.500-   6 1.38   8 1.67   4 1.87
   8  0.819  0.841  0.499-   5 1.32   7 1.67   3 1.97
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.


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

                                     Primitive cell                                     

  volume of cell :     560.3487

  direct lattice vectors                    reciprocal lattice vectors
     6.524185868  0.000000000  0.000000000     0.153275829 -0.117696809  0.000000000
     3.262092934  4.248203535  0.000000000     0.000000000  0.235393618  0.000000000
     0.000000000  0.000000000 20.217467936     0.000000000  0.000000000  0.049462178

  length of vectors
     6.524185868  5.356163140 20.217467936     0.193251180  0.235393618  0.049462178

  position of ions in fractional coordinates (direct lattice)
     0.153963754  0.162112228  0.502047145
     0.340594939  0.339748577  0.500228585
     0.190425926  0.648967023  0.499906028
     0.323519055  0.854220297  0.499443234
     0.663873676  0.150803619  0.501146804
     0.827685396  0.340916752  0.496990997
     0.677459299  0.665791386  0.499963977
     0.819355316  0.840929079  0.498505398

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    2    2    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.076637915 -0.058848404  0.000000000     0.500000000  0.000000000  0.000000000
     0.000000000  0.117696809  0.000000000     0.000000000  0.500000000  0.000000000
     0.000000000  0.000000000  0.049462178     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.096625590  0.117696809  0.049462178

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.500000000  0.500000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.000000      2.000000
  0.250000  0.000000  0.000000      2.000000
 -0.250000  0.250000  0.000000      2.000000
 -0.250000  0.500000  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.038319  0.029424  0.000000      2.000000
  0.038319 -0.029424  0.000000      2.000000
 -0.038319  0.088273  0.000000      2.000000
 -0.038319  0.147121  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=     22
   number of dos      NEDOS =    301   number of ions     NIONS =      8
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 161280
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   3596
   dimension x,y,z NGX =    40 NGY =   32 NGZ =  126
   dimension x,y,z NGXF=    80 NGYF=   64 NGZF=  252
   support grid    NGXF=    80 NGYF=   64 NGZF=  252
   ions per type =               8
   NGX,Y,Z   is equivalent  to a cutoff of  10.19,  9.93, 10.36 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.39, 19.86, 20.72 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C                                      

 Startparameter for this run:
   NWRITE =      0    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  600.0 eV  44.10 Ry    6.64 a.u.  13.03 10.70 40.38*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  4; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =    500    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     10    inner block; outer block 
   IBRION =      0    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 1.0000    time-step for ionic-motion
   TEIN   =  300.0    initial temperature
   TEBEG  =  300.0;   TEEND  = 300.0 temperature during run
   SMASS  =   2.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.12E+14 period in steps = 0.53E+03 mass=   0.648E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      32.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     2;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX=  40

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.11E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      70.04       472.68
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.630433  1.191345  5.407572  0.397445
  Thomas-Fermi vector in A             =   1.693063
 
 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     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     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
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 molecular dynamics for ions
   using nose mass (canonical ensemble)
   using selective dynamics as specified on POSCAR
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            6
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 2 SIGMA  =   0.20


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


  energy-cutoff  :      600.00
  volume of cell :      560.35
      direct lattice vectors                 reciprocal lattice vectors
     6.524185868  0.000000000  0.000000000     0.153275829 -0.117696809  0.000000000
     3.262092934  4.248203535  0.000000000     0.000000000  0.235393618  0.000000000
     0.000000000  0.000000000 20.217467936     0.000000000  0.000000000  0.049462178

  length of vectors
     6.524185868  5.356163140 20.217467936     0.193251180  0.235393618  0.049462178


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.03831896  0.02942420  0.00000000       0.250
   0.03831896 -0.02942420  0.00000000       0.250
  -0.03831896  0.08827261  0.00000000       0.250
  -0.03831896  0.14712101  0.00000000       0.250
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.25000000  0.25000000  0.00000000       0.250
   0.25000000  0.00000000  0.00000000       0.250
  -0.25000000  0.25000000  0.00000000       0.250
  -0.25000000  0.50000000  0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.15396375  0.16211223  0.50204715
   0.34059494  0.33974858  0.50022858
   0.19042593  0.64896702  0.49990603
   0.32351906  0.85422030  0.49944323
   0.66387368  0.15080362  0.50114680
   0.82768540  0.34091675  0.49699100
   0.67745930  0.66579139  0.49996398
   0.81935532  0.84092908  0.49850540
 
 position of ions in cartesian coordinates  (Angst):
   1.53331330  0.68868574 10.15012207
   3.33039612  1.44332110 10.11335537
   3.35936488  2.75694400 10.10683409
   4.89724444  3.62890168 10.09747756
   4.82317068  0.64064447 10.13191944
   6.51207549  1.44828375 10.04789955
   6.59174376  2.82841732 10.10800567
   8.08881518  3.57243788 10.07851689
 


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


 k-point   1 :   0.2500 0.2500 0.0000  plane waves:   18729
 k-point   2 :   0.2500 0.0000 0.0000  plane waves:   18729
 k-point   3 :  -0.2500 0.2500 0.0000  plane waves:   18707
 k-point   4 :  -0.2500 0.5000 0.0000  plane waves:   18707

 maximum and minimum number of plane-waves per node :     18729    18707

 maximum number of plane-waves:     18729
 maximum index in each direction: 
   IXMAX=   13   IYMAX=   10   IZMAX=   40
   IXMIN=  -13   IYMIN=  -11   IZMIN=  -40


 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   110491. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       7192. kBytes
   fftplans  :      22444. kBytes
   grid      :      37601. kBytes
   one-center:         24. kBytes
   wavefun   :      13230. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 27   NGY = 21   NGZ = 81
  (NGX  = 80   NGY  = 64   NGZ  =252)
  gives a total of  45927 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      32.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1658 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.215
 Maximum number of real-space cells 4x 5x 1
 Maximum number of reciprocal cells 2x 2x 6

    FEWALD:  cpu time    0.0006: real time    0.0006


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


    POTLOK:  cpu time    0.1622: real time    0.1622
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6162: real time    0.6162
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.7807: real time    0.7807

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.2757767E+03  (-0.1120569E+04)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.38235316
  Ewald energy   TEWEN  =      3789.32085558
  -Hartree energ DENC   =     -4686.39533734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        99.45102524
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00382205
  eigenvalues    EBANDS =      -108.62538752
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       275.77674266 eV

  energy without entropy =      275.78056471  energy(sigma->0) =      275.77769817


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




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


     EDDAV:  cpu time    0.9003: real time    0.9004
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9005: real time    0.9005

 eigenvalue-minimisations  :   282
 total energy-change (2. order) :-0.2838705E+03  (-0.2761884E+03)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.38235316
  Ewald energy   TEWEN  =      3789.32085558
  -Hartree energ DENC   =     -4686.39533734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        99.45102524
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =         0.00550109
  eigenvalues    EBANDS =      -392.50518022
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.09372690 eV

  energy without entropy =       -8.09922799  energy(sigma->0) =       -8.09510217


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




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


     EDDAV:  cpu time    0.7358: real time    0.7358
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7359: real time    0.7360

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.5405410E+02  (-0.5347852E+02)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.38235316
  Ewald energy   TEWEN  =      3789.32085558
  -Hartree energ DENC   =     -4686.39533734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        99.45102524
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =         0.00596129
  eigenvalues    EBANDS =      -446.55974347
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -62.14782995 eV

  energy without entropy =      -62.15379124  energy(sigma->0) =      -62.14932027


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




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


     EDDAV:  cpu time    0.7242: real time    0.7242
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7243: real time    0.7243

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.2317707E+01  (-0.2283605E+01)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.38235316
  Ewald energy   TEWEN  =      3789.32085558
  -Hartree energ DENC   =     -4686.39533734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        99.45102524
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =         0.00550720
  eigenvalues    EBANDS =      -448.87699642
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -64.46553700 eV

  energy without entropy =      -64.47104419  energy(sigma->0) =      -64.46691380


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




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


     EDDAV:  cpu time    0.8332: real time    0.8332
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0578: real time    0.0578
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8976: real time    0.8976

 eigenvalue-minimisations  :   258
 total energy-change (2. order) :-0.1036806E+00  (-0.1032947E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6291993 magnetization 

 Broyden mixing:
  rms(total) = 0.10422E+01    rms(broyden)= 0.10422E+01
  rms(prec ) = 0.11102E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.38235316
  Ewald energy   TEWEN  =      3789.32085558
  -Hartree energ DENC   =     -4686.39533734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        99.45102524
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =         0.00553567
  eigenvalues    EBANDS =      -448.98070547
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -64.56921757 eV

  energy without entropy =      -64.57475324  energy(sigma->0) =      -64.57060149


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




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


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.7441: real time    0.7441
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0573: real time    0.0574
    MIXING:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    0.9662: real time    0.9662

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.2367144E+01  (-0.2534177E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6030186 magnetization 

 Broyden mixing:
  rms(total) = 0.58558E+00    rms(broyden)= 0.58558E+00
  rms(prec ) = 0.61728E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1217
  2.1217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.38235316
  Ewald energy   TEWEN  =      3789.32085558
  -Hartree energ DENC   =     -4714.53346518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       100.84871234
  PAW double counting   =      1311.16945689    -1316.07744024
  entropy T*S    EENTRO =         0.00552752
  eigenvalues    EBANDS =      -419.52037554
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -62.20207339 eV

  energy without entropy =      -62.20760091  energy(sigma->0) =      -62.20345527


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




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


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7430: real time    0.7430
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.9664: real time    0.9664

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.6914995E+00  (-0.3074318E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5702220 magnetization 

 Broyden mixing:
  rms(total) = 0.13993E+00    rms(broyden)= 0.13991E+00
  rms(prec ) = 0.14612E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9469
  1.9469  1.9469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.38235316
  Ewald energy   TEWEN  =      3789.32085558
  -Hartree energ DENC   =     -4748.33314825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.51828981
  PAW double counting   =      2036.63342587    -2041.83372711
  entropy T*S    EENTRO =         0.00551976
  eigenvalues    EBANDS =      -386.40644474
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -61.51057386 eV

  energy without entropy =      -61.51609362  energy(sigma->0) =      -61.51195380


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




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


    POTLOK:  cpu time    0.1582: real time    0.1582
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7461: real time    0.7461
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0571: real time    0.0571
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    0.9691: real time    0.9691

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.3326360E-02  (-0.2798813E-01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5659270 magnetization 

 Broyden mixing:
  rms(total) = 0.40791E-01    rms(broyden)= 0.40790E-01
  rms(prec ) = 0.46733E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6906
  1.0099  2.1886  1.8734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.38235316
  Ewald energy   TEWEN  =      3789.32085558
  -Hartree energ DENC   =     -4749.96488645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.46022522
  PAW double counting   =      2161.89961870    -2166.99732728
  entropy T*S    EENTRO =         0.00552735
  eigenvalues    EBANDS =      -384.82256857
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -61.51390022 eV

  energy without entropy =      -61.51942758  energy(sigma->0) =      -61.51528206


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




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


    POTLOK:  cpu time    0.1591: real time    0.1591
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8606: real time    0.8606
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0569: real time    0.0569
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    1.0844: real time    1.0844

 eigenvalue-minimisations  :   272
 total energy-change (2. order) : 0.3600766E-02  (-0.1413469E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5656743 magnetization 

 Broyden mixing:
  rms(total) = 0.17789E-01    rms(broyden)= 0.17789E-01
  rms(prec ) = 0.24342E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5963
  2.1817  0.9144  1.6445  1.6445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.38235316
  Ewald energy   TEWEN  =      3789.32085558
  -Hartree energ DENC   =     -4752.72274252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.52721906
  PAW double counting   =      2200.84178730    -2205.91993118
  entropy T*S    EENTRO =         0.00552449
  eigenvalues    EBANDS =      -382.14766741
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -61.51029946 eV

  energy without entropy =      -61.51582395  energy(sigma->0) =      -61.51168058


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




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


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7646: real time    0.7646
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.9893: real time    0.9894

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.1447983E-02  (-0.2135211E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5652842 magnetization 

 Broyden mixing:
  rms(total) = 0.10008E-01    rms(broyden)= 0.10008E-01
  rms(prec ) = 0.16480E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6544
  2.3363  2.3363  1.5732  1.1583  0.8677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.38235316
  Ewald energy   TEWEN  =      3789.32085558
  -Hartree energ DENC   =     -4754.90298287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.57099699
  PAW double counting   =      2196.21371651    -2201.28714197
  entropy T*S    EENTRO =         0.00552309
  eigenvalues    EBANDS =      -380.01447403
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -61.50885148 eV

  energy without entropy =      -61.51437456  energy(sigma->0) =      -61.51023225


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




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


    POTLOK:  cpu time    0.1615: real time    0.1615
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7379: real time    0.7379
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.9644: real time    0.9644

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.6164664E-03  (-0.8930307E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5651523 magnetization 

 Broyden mixing:
  rms(total) = 0.47160E-02    rms(broyden)= 0.47159E-02
  rms(prec ) = 0.10245E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6127
  2.4325  2.4325  1.6706  1.2240  0.9584  0.9584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.38235316
  Ewald energy   TEWEN  =      3789.32085558
  -Hartree energ DENC   =     -4757.47973186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.60426766
  PAW double counting   =      2193.22222550    -2198.28461601
  entropy T*S    EENTRO =         0.00552377
  eigenvalues    EBANDS =      -377.48141487
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -61.50823501 eV

  energy without entropy =      -61.51375878  energy(sigma->0) =      -61.50961595


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




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


    POTLOK:  cpu time    0.1571: real time    0.1571
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7399: real time    0.7399
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.9622: real time    0.9622

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.3190675E-03  (-0.4399872E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5648955 magnetization 

 Broyden mixing:
  rms(total) = 0.35626E-02    rms(broyden)= 0.35625E-02
  rms(prec ) = 0.74901E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7763
  3.4280  2.3882  1.7878  1.7878  0.9916  1.0252  1.0252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.38235316
  Ewald energy   TEWEN  =      3789.32085558
  -Hartree energ DENC   =     -4759.29760080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.62841155
  PAW double counting   =      2191.56495054    -2196.62649455
  entropy T*S    EENTRO =         0.00552369
  eigenvalues    EBANDS =      -375.68885531
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -61.50855408 eV

  energy without entropy =      -61.51407776  energy(sigma->0) =      -61.50993500


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




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


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7210: real time    0.7210
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0574: real time    0.0574
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    0.9467: real time    0.9468

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.1534606E-02  (-0.4869649E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5646540 magnetization 

 Broyden mixing:
  rms(total) = 0.20262E-02    rms(broyden)= 0.20260E-02
  rms(prec ) = 0.35071E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8922
  4.4160  2.4957  2.0391  2.0391  1.1341  1.1341  0.9396  0.9396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.38235316
  Ewald energy   TEWEN  =      3789.32085558
  -Hartree energ DENC   =     -4762.11877601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.65237676
  PAW double counting   =      2187.84783487    -2192.90829579
  entropy T*S    EENTRO =         0.00552355
  eigenvalues    EBANDS =      -372.89426287
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -61.51008868 eV

  energy without entropy =      -61.51561223  energy(sigma->0) =      -61.51146957


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




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


    POTLOK:  cpu time    0.1588: real time    0.1588
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7306: real time    0.7306
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0099: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time    0.9586: real time    0.9586

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.7852564E-03  (-0.1013635E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5645533 magnetization 

 Broyden mixing:
  rms(total) = 0.10693E-02    rms(broyden)= 0.10692E-02
  rms(prec ) = 0.18534E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0906
  6.3504  2.6165  2.2883  1.7392  1.7392  1.1121  1.1121  0.9289  0.9289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.38235316
  Ewald energy   TEWEN  =      3789.32085558
  -Hartree energ DENC   =     -4763.14955096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.65634959
  PAW double counting   =      2188.29125123    -2193.35242826
  entropy T*S    EENTRO =         0.00552356
  eigenvalues    EBANDS =      -371.86752990
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -61.51087394 eV

  energy without entropy =      -61.51639750  energy(sigma->0) =      -61.51225483


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




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


    POTLOK:  cpu time    0.1634: real time    0.1634
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7432: real time    0.7432
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    0.9707: real time    0.9707

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.6870494E-03  (-0.2463328E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5645034 magnetization 

 Broyden mixing:
  rms(total) = 0.62580E-03    rms(broyden)= 0.62573E-03
  rms(prec ) = 0.10289E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2049
  7.3039  3.0874  2.3536  2.2686  1.8708  1.1267  1.1267  1.0254  0.9428  0.9428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.38235316
  Ewald energy   TEWEN  =      3789.32085558
  -Hartree energ DENC   =     -4763.63444784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.65738450
  PAW double counting   =      2188.47101457    -2193.53251503
  entropy T*S    EENTRO =         0.00552352
  eigenvalues    EBANDS =      -371.38403151
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -61.51156099 eV

  energy without entropy =      -61.51708451  energy(sigma->0) =      -61.51294187


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




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


    POTLOK:  cpu time    0.1651: real time    0.1651
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6883: real time    0.6884
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    0.9173: real time    0.9173

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.5998762E-03  (-0.4211766E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5645035 magnetization 

 Broyden mixing:
  rms(total) = 0.31728E-03    rms(broyden)= 0.31723E-03
  rms(prec ) = 0.47712E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2420
  7.8145  3.6298  2.4495  2.2490  1.7440  1.7440  1.1240  1.1240  0.9406  0.9406
  0.9024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.38235316
  Ewald energy   TEWEN  =      3789.32085558
  -Hartree energ DENC   =     -4763.77403292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.65559184
  PAW double counting   =      2188.83897076    -2193.90014593
  entropy T*S    EENTRO =         0.00552355
  eigenvalues    EBANDS =      -371.24357895
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -61.51216086 eV

  energy without entropy =      -61.51768441  energy(sigma->0) =      -61.51354175


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




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


    POTLOK:  cpu time    0.1738: real time    0.1738
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6615: real time    0.6616
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0082: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    0.8993: real time    0.8994

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.1955705E-03  (-0.1306173E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5645078 magnetization 

 Broyden mixing:
  rms(total) = 0.18608E-03    rms(broyden)= 0.18607E-03
  rms(prec ) = 0.26516E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3463
  8.4403  4.4338  2.6370  2.4032  2.2313  1.8523  1.1213  1.1213  1.0735  0.9496
  0.9496  0.9423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.38235316
  Ewald energy   TEWEN  =      3789.32085558
  -Hartree energ DENC   =     -4763.80346158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.65475111
  PAW double counting   =      2188.91959489    -2193.98061601
  entropy T*S    EENTRO =         0.00552355
  eigenvalues    EBANDS =      -371.21365920
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -61.51235643 eV

  energy without entropy =      -61.51787999  energy(sigma->0) =      -61.51373732


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




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


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7027: real time    0.7033
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0086: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    0.9267: real time    0.9273

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.8483227E-04  (-0.6071975E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5645060 magnetization 

 Broyden mixing:
  rms(total) = 0.67446E-04    rms(broyden)= 0.67443E-04
  rms(prec ) = 0.12169E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3462
  8.5155  4.9218  2.7094  2.5105  1.9681  1.9681  1.7559  1.1186  1.1186  0.9389
  0.9389  0.9333  1.1038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.38235316
  Ewald energy   TEWEN  =      3789.32085558
  -Hartree energ DENC   =     -4763.82704563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.65462181
  PAW double counting   =      2188.75486814    -2193.81589309
  entropy T*S    EENTRO =         0.00552355
  eigenvalues    EBANDS =      -371.19002686
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -61.51244127 eV

  energy without entropy =      -61.51796482  energy(sigma->0) =      -61.51382216


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




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


    POTLOK:  cpu time    0.1584: real time    0.1585
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5943: real time    0.5944
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0089: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    0.8175: real time    0.8177

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1603687E-04  (-0.4107810E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5645046 magnetization 

 Broyden mixing:
  rms(total) = 0.37627E-04    rms(broyden)= 0.37625E-04
  rms(prec ) = 0.80884E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3361
  8.6119  5.1854  2.8544  2.5835  2.2199  2.2199  1.8272  1.1199  1.1199  1.1253
  0.9495  0.9495  0.9694  0.9694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.38235316
  Ewald energy   TEWEN  =      3789.32085558
  -Hartree energ DENC   =     -4763.84196605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.65465302
  PAW double counting   =      2188.69402870    -2193.75508232
  entropy T*S    EENTRO =         0.00552355
  eigenvalues    EBANDS =      -371.17512501
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -61.51245730 eV

  energy without entropy =      -61.51798085  energy(sigma->0) =      -61.51383819


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




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


    POTLOK:  cpu time    0.1650: real time    0.1650
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6510: real time    0.6510
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0092: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time    0.8809: real time    0.8809

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.1126750E-04  (-0.7307750E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5645030 magnetization 

 Broyden mixing:
  rms(total) = 0.23572E-04    rms(broyden)= 0.23563E-04
  rms(prec ) = 0.52132E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3220
  8.6125  5.3915  3.2382  2.5187  2.3785  1.9686  1.7930  1.7930  1.1214  1.1214
  0.9509  0.9509  0.9595  1.0160  1.0160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.38235316
  Ewald energy   TEWEN  =      3789.32085558
  -Hartree energ DENC   =     -4763.85260266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.65463093
  PAW double counting   =      2188.70370031    -2193.76479196
  entropy T*S    EENTRO =         0.00552355
  eigenvalues    EBANDS =      -371.16443955
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -61.51246857 eV

  energy without entropy =      -61.51799212  energy(sigma->0) =      -61.51384946


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




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


    POTLOK:  cpu time    0.1567: real time    0.1567
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5745: real time    0.5746
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0096: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time    0.7971: real time    0.7971

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5495896E-05  (-0.1438566E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5645031 magnetization 

 Broyden mixing:
  rms(total) = 0.17806E-04    rms(broyden)= 0.17801E-04
  rms(prec ) = 0.31493E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3273
  8.5900  5.6342  3.6762  2.6972  2.2783  2.2783  2.0221  1.8430  1.1224  1.1224
  1.1038  1.1038  0.9485  0.9485  0.9340  0.9340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.38235316
  Ewald energy   TEWEN  =      3789.32085558
  -Hartree energ DENC   =     -4763.86126429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.65460584
  PAW double counting   =      2188.70819400    -2193.76927627
  entropy T*S    EENTRO =         0.00552355
  eigenvalues    EBANDS =      -371.15576770
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -61.51247407 eV

  energy without entropy =      -61.51799762  energy(sigma->0) =      -61.51385496


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




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


    POTLOK:  cpu time    0.1566: real time    0.1566
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5693: real time    0.5693
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0574: real time    0.0574
    MIXING:  cpu time    0.0103: real time    0.0103
    --------------------------------------------
      LOOP:  cpu time    0.7956: real time    0.7956

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2540969E-05  (-0.3993775E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5645029 magnetization 

 Broyden mixing:
  rms(total) = 0.11248E-04    rms(broyden)= 0.11244E-04
  rms(prec ) = 0.17485E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3624
  8.6011  5.9803  4.3000  2.7612  2.3937  2.3937  1.8772  1.8772  1.8264  1.1174
  1.1174  0.9474  0.9474  1.0572  1.0165  1.0165  0.9307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.38235316
  Ewald energy   TEWEN  =      3789.32085558
  -Hartree energ DENC   =     -4763.86930000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.65462411
  PAW double counting   =      2188.70010057    -2193.76117748
  entropy T*S    EENTRO =         0.00552355
  eigenvalues    EBANDS =      -371.14775816
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -61.51247661 eV

  energy without entropy =      -61.51800016  energy(sigma->0) =      -61.51385750


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




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


    POTLOK:  cpu time    0.1618: real time    0.1618
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5760: real time    0.5778
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0105: real time    0.0105
    --------------------------------------------
      LOOP:  cpu time    0.8066: real time    0.8084

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1713681E-05  (-0.8654591E-09)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5645028 magnetization 

 Broyden mixing:
  rms(total) = 0.53060E-05    rms(broyden)= 0.52978E-05
  rms(prec ) = 0.73214E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4443
  8.5500  7.1598  4.9641  3.1626  2.4342  2.4342  2.0610  2.0610  1.7693  1.1166
  1.1166  1.2195  1.0832  1.0832  0.9455  0.9455  0.9452  0.9452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.38235316
  Ewald energy   TEWEN  =      3789.32085558
  -Hartree energ DENC   =     -4763.87268655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.65461809
  PAW double counting   =      2188.69849970    -2193.75957320
  entropy T*S    EENTRO =         0.00552355
  eigenvalues    EBANDS =      -371.14437071
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -61.51247832 eV

  energy without entropy =      -61.51800187  energy(sigma->0) =      -61.51385921


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




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


    POTLOK:  cpu time    0.1601: real time    0.1601
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.5435: real time    0.5435
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7056: real time    0.7056

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.5558527E-06  (-0.3311285E-09)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5645028 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.38235316
  Ewald energy   TEWEN  =      3789.32085558
  -Hartree energ DENC   =     -4763.87380247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.65461432
  PAW double counting   =      2188.70399869    -2193.76507087
  entropy T*S    EENTRO =         0.00552355
  eigenvalues    EBANDS =      -371.14325290
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -61.51247888 eV

  energy without entropy =      -61.51800243  energy(sigma->0) =      -61.51385977


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -59.8339       2 -59.7802       3 -59.8197       4 -59.8238       5 -59.9118
       6 -59.9604       7 -59.9320       8 -59.8395
 
 
 
 E-fermi :  -4.7691     XC(G=0):  -1.9935     alpha+bet : -1.4309

 Fermi energy:        -4.7691312093

 k-point     1 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.4822      2.00000
      2     -18.9646      2.00000
      3     -18.1753      2.00000
      4     -17.1234      2.00000
      5     -13.7281      2.00000
      6     -13.3955      2.00000
      7     -12.7926      2.00000
      8     -10.7296      2.00000
      9      -8.9968      2.00000
     10      -8.8303      2.00000
     11      -8.4405      2.00000
     12      -7.6257      2.00000
     13      -7.2928      2.00000
     14      -6.4399      2.00000
     15      -6.2227      2.00000
     16      -4.9003      2.01585
     17      -3.2166      0.00000
     18      -2.1684      0.00000
     19      -1.3971      0.00000
     20      -1.0384      0.00000
     21      -0.4095      0.00000
     22      -0.0968      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4832      2.00000
      2     -18.9690      2.00000
      3     -18.1634      2.00000
      4     -17.1223      2.00000
      5     -13.8889      2.00000
      6     -13.1578      2.00000
      7     -12.8681      2.00000
      8     -10.7544      2.00000
      9      -8.9975      2.00000
     10      -8.6959      2.00000
     11      -8.5297      2.00000
     12      -7.7004      2.00000
     13      -7.2915      2.00000
     14      -6.4262      2.00000
     15      -6.1766      2.00000
     16      -4.8915      1.98415
     17      -3.2234      0.00000
     18      -2.2168      0.00000
     19      -1.3071      0.00000
     20      -1.1036      0.00000
     21      -0.4077      0.00000
     22      -0.0199      0.00000

 k-point     3 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.8516      2.00000
      2     -19.4602      2.00000
      3     -18.5592      2.00000
      4     -17.7133      2.00000
      5     -13.1341      2.00000
      6     -11.8739      2.00000
      7     -11.3563      2.00000
      8     -10.7174      2.00000
      9     -10.4122      2.00000
     10      -9.1465      2.00000
     11      -8.7689      2.00000
     12      -8.2327      2.00000
     13      -7.8522      2.00000
     14      -7.3214      2.00000
     15      -6.7348      2.00000
     16      -5.8745      2.00000
     17      -2.4389      0.00000
     18      -1.6067      0.00000
     19      -1.5142      0.00000
     20      -0.2580      0.00000
     21       0.0939      0.00000
     22       0.9271      0.00000

 k-point     4 :      -0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.8463      2.00000
      2     -19.4623      2.00000
      3     -18.5677      2.00000
      4     -17.7119      2.00000
      5     -13.0713      2.00000
      6     -11.9637      2.00000
      7     -11.3374      2.00000
      8     -10.7798      2.00000
      9     -10.3520      2.00000
     10      -9.1226      2.00000
     11      -8.7487      2.00000
     12      -8.2226      2.00000
     13      -7.8640      2.00000
     14      -7.3631      2.00000
     15      -6.7292      2.00000
     16      -5.8777      2.00000
     17      -2.4314      0.00000
     18      -1.6644      0.00000
     19      -1.4250      0.00000
     20      -0.3109      0.00000
     21       0.0585      0.00000
     22       0.9682      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.306  13.708  -0.000  -0.001   0.000   0.005   0.002  -0.000
 13.708  18.231  -0.000  -0.001   0.000   0.006   0.003  -0.000
 -0.000  -0.000  -4.446  -0.000   0.000   8.707  -0.000   0.001
 -0.001  -0.001  -0.000  -4.434  -0.000  -0.000   8.688   0.000
  0.000   0.000   0.000  -0.000  -4.441   0.001   0.000   8.702
  0.005   0.006   8.707  -0.000   0.001 -19.193   0.001  -0.003
  0.002   0.003  -0.000   8.688   0.000   0.001 -19.167  -0.000
 -0.000  -0.000   0.001   0.000   8.702  -0.003  -0.000 -19.197
 total augmentation occupancy for first ion, spin component:           1
  5.597  -2.169  -0.943  -0.067  -0.078  -0.136  -0.010  -0.011
 -2.169   0.943   0.534   0.056   0.045   0.067   0.005   0.005
 -0.943   0.534   1.717   0.026  -0.107   0.139   0.002  -0.015
 -0.067   0.056   0.026   1.157   0.001   0.002   0.053   0.001
 -0.078   0.045  -0.107   0.001   1.096  -0.014   0.001   0.083
 -0.136   0.067   0.139   0.002  -0.014   0.013   0.000  -0.002
 -0.010   0.005   0.002   0.053   0.001   0.000   0.003   0.000
 -0.011   0.005  -0.015   0.001   0.083  -0.002   0.000   0.007


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


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1623: real time    0.1623
    STRESS:  cpu time    0.4404: real time    0.4404
    FORCOR:  cpu time    0.1637: real time    0.1637
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0104: real time    0.0104
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.58403

 E6    (eV) :    -0.3999
 E8    (eV) :    -0.1842
 % E8        : 31.53
    FORVDW:  cpu time    0.0062: real time    0.0062

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4576.94373  4841.34934 -5628.97265    -0.61657    10.09431     0.74437
  Hartree  4665.42061  4707.00675 -4608.55346     0.05256     1.78666     0.18024
  E(xc)    -111.67390  -111.56793  -115.72812     0.00115     0.03307     0.00305
  Local   -9604.20301 -9870.88095  9839.11897     0.38649   -10.41612    -0.85672
  n-local    -7.70627   -18.43760   -17.91606     0.03204    -0.32911     0.00293
  augment    -2.08507    -2.12696    -1.90050     0.00068    -0.00564     0.00000
  Kinetic   413.73687   446.52457   524.35359    -0.21116    -0.95606    -0.08151
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.19917    -0.46186    -0.00130    -0.00461    -0.00447    -0.00055
  -------------------------------------------------------------------------------------
  Total     -60.38386     0.78771    -0.21718    -0.35942     0.20264    -0.00818
  in kB    -172.65258     2.25225    -0.62097    -1.02767     0.57941    -0.02339
  external pressure =      -57.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.59 kB
  total pressure  =    -56.42 kB
  Total+kin.  -171.869       2.723      -0.101      -0.671       0.373      -0.128

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      560.35
      direct lattice vectors                 reciprocal lattice vectors
     6.524185868  0.000000000  0.000000000     0.153275829 -0.117696809  0.000000000
     3.262092934  4.248203535  0.000000000     0.000000000  0.235393618  0.000000000
     0.000000000  0.000000000 20.217467936     0.000000000  0.000000000  0.049462178

  length of vectors
     6.524185868  5.356163140 20.217467936     0.193251180  0.235393618  0.049462178


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.776E+01 -.684E+02 -.172E+02   0.770E+01 0.702E+02 0.180E+02   0.240E+00 0.241E+00 -.135E+01   -.559E-05 0.749E-05 -.222E-05
   0.205E+02 0.611E+02 -.151E+01   -.212E+02 -.627E+02 0.124E+01   0.802E+00 -.219E+00 0.461E+00   0.134E-05 -.134E-04 -.156E-05
   0.130E+02 -.694E+02 -.307E-01   -.128E+02 0.714E+02 0.261E+00   -.338E+00 0.735E+00 -.404E+00   0.927E-05 0.173E-05 -.195E-05
   -.122E+02 0.658E+02 0.557E+01   0.127E+02 -.677E+02 -.625E+01   -.597E+00 -.131E+01 0.817E+00   0.895E-06 -.606E-05 -.203E-05
   -.176E+02 -.631E+02 -.122E+02   0.178E+02 0.645E+02 0.128E+02   0.266E+00 0.139E+01 -.109E+01   -.970E-05 0.206E-04 -.211E-05
   0.157E+02 0.548E+02 0.200E+02   -.163E+02 -.543E+02 -.208E+02   0.115E+01 0.345E-01 0.182E+01   0.111E-04 0.149E-04 -.981E-06
   0.127E+02 -.485E+02 -.526E+01   -.132E+02 0.479E+02 0.598E+01   -.180E+00 -.696E-01 -.109E+01   0.172E-05 -.704E-05 -.192E-05
   -.244E+02 0.672E+02 0.106E+02   0.254E+02 -.692E+02 -.112E+02   -.123E+01 -.364E+00 0.962E+00   -.139E-04 -.237E-04 -.223E-05
 -----------------------------------------------------------------------------------------------
   -.104E+00 -.443E+00 -.123E+00   0.711E-14 0.284E-13 -.355E-14   0.105E+00 0.442E+00 0.123E+00   -.486E-05 -.548E-05 -.150E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.53331      0.68869     10.15012         0.146130      1.970751     -0.609290
      3.33040      1.44332     10.11336         0.130006     -1.779747      0.184917
      3.35936      2.75694     10.10683        -0.114589      2.659590     -0.172989
      4.89724      3.62890     10.09748        -0.186533     -3.158473      0.134962
      4.82317      0.64064     10.13192         0.383672      2.787784     -0.431745
      6.51208      1.44828     10.04790         0.553295      0.583996      0.959145
      6.59174      2.82842     10.10801        -0.680647     -0.723164     -0.372455
      8.08882      3.57244     10.07852        -0.230903     -2.341476      0.307732
 -----------------------------------------------------------------------------------
    total drift:                                0.000431     -0.000739      0.000277


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.09650395 eV

  energy  without entropy=      -62.10202750  energy(sigma->0) =      -62.09788483
  enthalpy is  TOTEN    =       -62.09646897 eV   P V=        0.00003497



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


    POTLOK:  cpu time    0.1596: real time    0.1596


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


           RANDOM_SEED =         533289179                0                0

  MD-specific parameters
                MDALGO =   2
             HILLS_BIN =         500
               HILLS_H =  0.00100000
               HILLS_W =  0.00100000
       HILLS_MAXSTRIDE =      1
          HILLS_STRIDE =  1.50000000
      HILLS_VARIABLE_W =           F
           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0004: real time    0.0004

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.096469  see above
  kinetic energy EKIN   =         0.313856
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -61.782613 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.0368: real time    0.0368
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time   22.4949: real time   22.4981


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


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6224: real time    0.6224
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    0.8450: real time    0.8450

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1614907E-01  (-0.1172820E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5632892 magnetization 

  free energy =  -0.615286273962E+02  energy without entropy=  -0.615342741545E+02


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




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


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7857: real time    0.7858
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0112: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time    1.0124: real time    1.0124

 eigenvalue-minimisations  :   240
 total energy-change (2. order) : 0.5756051E-04  (-0.2331543E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5634843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4410
  8.6494  8.6494  5.2162  3.2798  2.4883  2.4883  2.1009  2.1009  1.6989  1.6357
  1.1176  1.1176  1.2031  1.2031  0.9268  0.9550  0.9550  0.9655  0.9655  1.1025

  free energy =  -0.615285698357E+02  energy without entropy=  -0.615342125286E+02


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




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


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7622: real time    0.7623
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0120: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time    0.9912: real time    0.9913

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.5799743E-03  (-0.1812456E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5634726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4058
  8.6525  8.6525  5.2169  3.2829  2.4890  2.4890  2.1011  2.1011  1.7347  1.7347
  1.4666  1.1185  1.1185  1.2417  1.2417  0.9269  0.9529  0.9529  0.9756  0.9756
  1.0969

  free energy =  -0.615291498101E+02  energy without entropy=  -0.615347912291E+02


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




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


    POTLOK:  cpu time    0.1570: real time    0.1570
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7926: real time    0.7927
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0125: real time    0.0125
    --------------------------------------------
      LOOP:  cpu time    1.0185: real time    1.0185

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.5276205E-03  (-0.2966303E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5634180 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3818
  8.6767  8.6767  5.2253  3.3081  2.5767  2.4784  2.4784  2.0934  2.0934  1.7058
  1.5468  1.2052  1.2052  1.1200  1.1200  0.9268  0.9557  0.9557  0.9662  0.9662
  1.0593  1.0593

  free energy =  -0.615296774306E+02  energy without entropy=  -0.615353191965E+02


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




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


    POTLOK:  cpu time    0.1533: real time    0.1533
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7591: real time    0.7591
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0131: real time    0.0131
    --------------------------------------------
      LOOP:  cpu time    0.9839: real time    0.9839

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1026946E-03  (-0.6399535E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5634168 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3226
  8.6767  8.6767  5.2251  3.3071  2.4743  2.4743  2.4668  2.1017  2.1017  1.7500
  1.3688  1.2669  1.2669  1.1483  1.1483  1.1113  1.1113  0.9495  0.9495  0.9748
  0.9748  0.9548  0.9404

  free energy =  -0.615297801252E+02  energy without entropy=  -0.615354188302E+02


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




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


    POTLOK:  cpu time    0.1554: real time    0.1554
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7397: real time    0.7397
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0134: real time    0.0134
    --------------------------------------------
      LOOP:  cpu time    0.9666: real time    0.9667

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.2543222E-04  (-0.1895688E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5634280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2876
  8.6879  8.6879  5.2275  3.3112  2.5050  2.5050  2.4380  2.1078  2.1078  1.7624
  1.5518  1.5518  1.1199  1.1199  1.2453  1.1942  1.1942  0.9279  0.9576  0.9576
  0.9577  0.9577  0.9130  0.9130

  free energy =  -0.615298055574E+02  energy without entropy=  -0.615354448486E+02


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




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


    POTLOK:  cpu time    0.1568: real time    0.1568
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5853: real time    0.5854
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0143: real time    0.0143
    --------------------------------------------
      LOOP:  cpu time    0.8149: real time    0.8149

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4742314E-05  (-0.1473751E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5634309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2623
  8.6909  8.6909  5.2276  3.3168  2.5577  2.5149  2.5149  2.1300  2.1300  2.0119
  1.7158  1.5211  1.2095  1.2095  1.1200  1.1200  1.0021  1.0021  1.1605  0.9589
  0.9589  0.9584  0.9584  0.9277  0.9493

  free energy =  -0.615298102997E+02  energy without entropy=  -0.615354498848E+02


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




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


    POTLOK:  cpu time    0.1563: real time    0.1563
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5837: real time    0.5838
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0567: real time    0.0567
    MIXING:  cpu time    0.0151: real time    0.0151
    --------------------------------------------
      LOOP:  cpu time    0.8141: real time    0.8141

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4860518E-05  (-0.1093744E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5634342 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2500
  8.8405  8.8405  5.2599  3.4700  2.7516  2.5176  2.5012  2.1487  2.1487  2.0274
  1.7859  1.4275  1.4275  1.2831  1.1013  1.1013  0.9781  0.9781  1.0817  1.0817
  0.9503  0.9503  0.9762  0.9762  0.9348  0.9589

  free energy =  -0.615298151603E+02  energy without entropy=  -0.615354547858E+02


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




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


    POTLOK:  cpu time    0.1569: real time    0.1569
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5799: real time    0.5799
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0157: real time    0.0157
    --------------------------------------------
      LOOP:  cpu time    0.8106: real time    0.8106

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.7172026E-05  (-0.3498010E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5634349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2349
  8.8459  8.8459  5.2567  3.4709  2.6705  2.6177  2.4886  2.3704  2.0921  2.0921
  1.8627  1.5971  1.5428  1.2084  1.2084  1.2711  1.1055  1.1055  0.9349  0.9480
  0.9480  1.0007  1.0007  0.9711  0.9711  0.9576  0.9576

  free energy =  -0.615298223323E+02  energy without entropy=  -0.615354619202E+02


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




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


    POTLOK:  cpu time    0.1611: real time    0.1611
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5294: real time    0.5294
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0165: real time    0.0165
    --------------------------------------------
      LOOP:  cpu time    0.7631: real time    0.7631

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1234383E-05  (-0.8916913E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5634353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2223
  9.0074  8.7532  5.2669  3.5877  2.9040  2.5985  2.4856  2.4856  2.0704  2.0704
  1.8024  1.5824  1.5824  1.5445  1.2143  1.2143  1.1031  1.1031  0.9996  0.9996
  1.0694  1.0694  0.9630  0.9630  0.9504  0.9504  0.9312  0.9534

  free energy =  -0.615298235667E+02  energy without entropy=  -0.615354631527E+02


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




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


    POTLOK:  cpu time    0.1607: real time    0.1607
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5500: real time    0.5500
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7128: real time    0.7128

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.3591645E-06  (-0.2867784E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5634353 magnetization 

  free energy =  -0.615298239258E+02  energy without entropy=  -0.615354635184E+02


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




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


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1625: real time    0.1625
    STRESS:  cpu time    0.4500: real time    0.4500
    FORCOR:  cpu time    0.1655: real time    0.1655
    FORHAR:  cpu time    0.0431: real time    0.0431
    MIXING:  cpu time    0.0200: real time    0.0200
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58289

 E6    (eV) :    -0.3991
 E8    (eV) :    -0.1838
 % E8        : 31.53
    FORVDW:  cpu time    0.0096: real time    0.0096

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4578.58415  4839.58704 -5629.52270     3.64803     8.53483     0.44367
  Hartree  4665.69571  4706.51260 -4608.91488     1.02853     1.52086     0.11253
  E(xc)    -111.62754  -111.53369  -115.69182     0.01899     0.02775     0.00195
  Local   -9606.00422 -9869.02444  9840.13158    -4.55860    -8.81203    -0.51524
  n-local    -7.65841   -18.39343   -17.88393     0.04972    -0.27543     0.00508
  augment    -2.07995    -2.11830    -1.89595     0.00099    -0.00488    -0.00003
  Kinetic   413.23481   446.35837   524.20290    -0.87895    -0.79106    -0.05845
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.21225    -0.46612    -0.00135    -0.00755    -0.00355    -0.00014
  -------------------------------------------------------------------------------------
  Total     -60.68534     0.30438    -0.19380    -0.69884     0.19649    -0.01064
  in kB    -173.51457     0.87031    -0.55413    -1.99817     0.56181    -0.03042
  external pressure =      -57.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.61 kB
  total pressure  =    -57.12 kB
  Total+kin.  -172.852       1.564      -0.084      -2.071       0.540      -0.379


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.11270923 eV

  energy  without entropy=      -62.11834883  energy(sigma->0) =      -62.11411913
  enthalpy is  TOTEN    =       -62.11267426 eV   P V=        0.00003497

 d Force = 0.1627424E-01[ 0.566E-02, 0.269E-01]  d Energy = 0.1620529E-01 0.690E-04
 d Force = 0.6719706E+00[ 0.649E+00, 0.695E+00]  d Ewald  = 0.6719144E+00 0.562E-04


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


    POTLOK:  cpu time    0.1674: real time    0.1675


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.112674  see above
  kinetic energy EKIN   =         0.326346
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.59 K)
  nose potential ES     =         0.000001
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786328 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.0360: real time    0.0360
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0378: real time    0.0378
     LOOP+:  cpu time   10.8963: real time   10.8968


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


    POTLOK:  cpu time    0.1604: real time    0.1604
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6258: real time    0.6258
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0567: real time    0.0567
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    0.8509: real time    0.8509

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2611957E-01  (-0.1254488E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5611438 magnetization 

  free energy =  -0.615559431401E+02  energy without entropy=  -0.615617561530E+02


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




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


    POTLOK:  cpu time    0.1552: real time    0.1552
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7894: real time    0.7895
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0182: real time    0.0182
    --------------------------------------------
      LOOP:  cpu time    1.0202: real time    1.0203

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1104247E-02  (-0.2184592E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5613286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1632
  9.0318  8.7440  5.2680  3.6065  2.9923  2.8077  2.5116  2.5116  2.1189  2.1189
  1.9915  1.7645  1.5257  1.5257  1.4313  1.1775  1.1775  1.1050  1.1050  0.9712
  0.9712  0.9439  0.9439  0.9712  0.9712  1.0343  1.0343  0.9417  0.9523  0.6460

  free energy =  -0.615570473875E+02  energy without entropy=  -0.615628555881E+02


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




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


    POTLOK:  cpu time    0.1534: real time    0.1534
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7172: real time    0.7172
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0219: real time    0.0219
    --------------------------------------------
      LOOP:  cpu time    0.9509: real time    0.9509

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.1061638E-03  (-0.1331573E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5613068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1341
  9.0674  8.7438  5.2735  3.6383  3.0071  2.7731  2.5146  2.5146  2.1236  2.1236
  1.9465  1.7528  1.5416  0.9481  0.9481  1.3778  1.3778  1.2215  1.2215  1.1059
  1.1059  0.9931  0.9931  1.1363  0.9685  0.9685  0.9436  0.9436  0.9387  0.9714
  0.9714

  free energy =  -0.615571535512E+02  energy without entropy=  -0.615629616748E+02


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




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


    POTLOK:  cpu time    0.1539: real time    0.1539
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.9062: real time    0.9063
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    1.1380: real time    1.1380

 eigenvalue-minimisations  :   288
 total energy-change (2. order) :-0.1808470E-04  (-0.1178604E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5613249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1386
  9.0560  8.7519  5.2748  3.6436  3.0049  2.7822  2.5537  2.4535  2.0923  2.0923
  1.9781  1.9781  1.7392  1.5374  1.5374  1.4467  1.2760  1.2760  0.9497  0.9497
  1.1345  1.1345  1.0905  1.0905  0.9459  0.9459  0.9832  0.9832  0.9423  0.9773
  0.9773  0.8550

  free energy =  -0.615571716359E+02  energy without entropy=  -0.615629812306E+02


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




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


    POTLOK:  cpu time    0.1538: real time    0.1538
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7880: real time    0.7881
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0212: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    1.0202: real time    1.0202

 eigenvalue-minimisations  :   240
 total energy-change (2. order) : 0.9403089E-05  (-0.7385299E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5613171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1107
  9.1371  8.7240  5.2770  3.6432  2.9810  2.7952  2.5686  2.4379  2.4379  2.1304
  2.1304  1.9463  1.7730  1.4318  1.4318  1.3881  0.9897  0.9897  1.1771  1.1771
  1.0984  1.0984  1.1517  1.1239  1.0235  1.0235  0.9511  0.9511  0.9391  0.9521
  0.9521  0.9101  0.9101

  free energy =  -0.615571622329E+02  energy without entropy=  -0.615629715091E+02


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




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


    POTLOK:  cpu time    0.1548: real time    0.1548
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7487: real time    0.7487
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0229: real time    0.0229
    --------------------------------------------
      LOOP:  cpu time    0.9843: real time    0.9843

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.2675631E-04  (-0.1614357E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5613216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0978
  9.2089  8.7288  5.2887  3.6520  3.1019  2.7639  2.6255  2.4355  2.4355  2.1451
  2.1451  1.9830  1.8029  1.6228  1.6228  1.3330  1.3330  1.2143  1.2143  1.0839
  1.0839  1.1187  1.1187  0.8927  0.8927  1.0094  1.0094  0.9446  0.9446  0.9939
  0.9392  0.9553  0.9553  0.7265

  free energy =  -0.615571889892E+02  energy without entropy=  -0.615629991639E+02


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




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


    POTLOK:  cpu time    0.1566: real time    0.1566
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7296: real time    0.7298
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.9691: real time    0.9693

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.2235624E-04  (-0.2986994E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5613300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0790
  9.2849  8.7125  5.2939  3.6488  2.9589  2.9589  2.6159  2.5182  2.4398  2.1995
  2.1995  1.9516  1.7724  1.6774  1.6774  1.3580  1.3580  1.3023  1.1645  1.1645
  1.0992  1.0992  0.8641  0.8641  1.1185  0.9979  0.9979  0.9401  0.9635  0.9635
  0.9439  0.9439  0.9494  0.9494  0.8122

  free energy =  -0.615572113454E+02  energy without entropy=  -0.615630216047E+02


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




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


    POTLOK:  cpu time    0.1617: real time    0.1618
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5933: real time    0.5933
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0253: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    0.8381: real time    0.8382

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3762136E-05  (-0.4915879E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5613303 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0769
  9.2867  8.7129  5.2940  3.6516  2.9895  2.9895  2.6049  2.4864  2.4864  2.2691
  2.2691  1.9379  1.8850  1.8850  1.7594  1.3878  1.3878  1.3489  1.0604  1.0604
  1.1332  1.1332  1.0453  1.0453  0.7876  0.9956  0.9956  1.0847  1.0281  1.0281
  0.9448  0.9448  0.9817  0.9817  0.9359  0.9505

  free energy =  -0.615572151075E+02  energy without entropy=  -0.615630251914E+02


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




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


    POTLOK:  cpu time    0.1588: real time    0.1588
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6077: real time    0.6077
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.8508: real time    0.8508

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3021553E-05  (-0.7979323E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5613302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0583
  9.2960  8.7095  5.2945  3.6447  3.0776  2.8156  2.6931  2.5943  2.4901  2.1890
  2.1890  2.0803  2.0803  1.7813  1.7813  1.4025  1.4025  1.1360  1.1360  1.3615
  1.1210  1.1210  1.0055  1.0055  1.1182  1.1182  1.1311  0.9901  0.9901  0.9466
  0.9553  0.9553  0.9428  0.9428  0.9325  0.9325  0.7940

  free energy =  -0.615572181291E+02  energy without entropy=  -0.615630281179E+02


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




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


    POTLOK:  cpu time    0.1577: real time    0.1577
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5878: real time    0.5878
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7475: real time    0.7475

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.9569053E-06  (-0.2391700E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5613302 magnetization 

  free energy =  -0.615572190860E+02  energy without entropy=  -0.615630290453E+02


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




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


    CHARGE:  cpu time    0.0559: real time    0.0559
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1654: real time    0.1654
    STRESS:  cpu time    0.4392: real time    0.4392
    FORCOR:  cpu time    0.1637: real time    0.1637
    FORHAR:  cpu time    0.0465: real time    0.0465
    MIXING:  cpu time    0.0280: real time    0.0280
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58155

 E6    (eV) :    -0.3982
 E8    (eV) :    -0.1834
 % E8        : 31.53
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4581.42884  4835.92268 -5630.00633     7.85561     6.81333     0.18565
  Hartree  4665.87311  4705.54469 -4609.28513     1.98144     1.22923     0.05300
  E(xc)    -111.54220  -111.47050  -115.62218     0.03635     0.02202     0.00096
  Local   -9608.73813 -9865.31150  9841.24074    -9.41514    -7.05300    -0.21939
  n-local    -7.57400   -18.30691   -17.79383     0.06698    -0.21789     0.00640
  augment    -2.07022    -2.10096    -1.88789     0.00112    -0.00392    -0.00008
  Kinetic   412.34588   446.14743   523.79992    -1.53330    -0.60988    -0.03549
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.23236    -0.47273    -0.00139    -0.00983    -0.00260     0.00016
  -------------------------------------------------------------------------------------
  Total     -61.12672    -0.66546    -0.17374    -1.01677     0.17728    -0.00878
  in kB    -174.77658    -1.90272    -0.49677    -2.90720     0.50690    -0.02509
  external pressure =      -59.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.65 kB
  total pressure  =    -58.41 kB
  Total+kin.  -174.151      -1.109       0.034      -2.941       0.363      -0.398


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.13876663 eV

  energy  without entropy=      -62.14457659  energy(sigma->0) =      -62.14021912
  enthalpy is  TOTEN    =       -62.13873166 eV   P V=        0.00003497

 d Force = 0.2617159E-01[ 0.149E-01, 0.374E-01]  d Energy = 0.2605740E-01 0.114E-03
 d Force = 0.1303416E+01[ 0.128E+01, 0.132E+01]  d Ewald  = 0.1303314E+01 0.102E-03


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


    POTLOK:  cpu time    0.1590: real time    0.1590


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.138732  see above
  kinetic energy EKIN   =         0.352099
  kin. lattice  EKIN_LAT=         0.000000  (temperature  340.49 K)
  nose potential ES     =         0.000004
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786628 eV

  maximum distance moved by ions :      0.32E-02

    WAVPRE:  cpu time    0.0369: real time    0.0369
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0378: real time    0.0378
     LOOP+:  cpu time   10.5218: real time   10.5224


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


    POTLOK:  cpu time    0.1565: real time    0.1565
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6286: real time    0.6286
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8490: real time    0.8490

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3050232E-01  (-0.1374242E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5582219 magnetization 

  free energy =  -0.615877204459E+02  energy without entropy=  -0.615937027255E+02


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




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


    POTLOK:  cpu time    0.1606: real time    0.1606
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7799: real time    0.7799
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    1.0266: real time    1.0266

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1276639E-02  (-0.2400691E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5583066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0389
  9.3780  8.7317  5.3088  3.7510  3.1351  2.9151  2.5542  2.5542  2.5156  2.3440
  2.3440  2.3223  1.9669  1.9669  2.0039  1.7718  1.4584  1.4584  1.0764  1.0764
  1.2152  1.1250  1.1250  1.0346  1.0346  1.1035  1.1035  0.9396  0.9396  0.9910
  0.9910  0.9439  0.9439  0.9944  0.9459  0.9459  0.8339  0.8339  0.8394

  free energy =  -0.615889970848E+02  energy without entropy=  -0.615949803971E+02


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




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


    POTLOK:  cpu time    0.1610: real time    0.1610
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7905: real time    0.7908
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    1.0374: real time    1.0377

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.1431452E-03  (-0.1246260E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5583633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1387
  9.3805  8.6923  5.3048  3.6927  3.0001  2.7708  2.5864  2.5864  2.5843  2.5199
  2.1685  2.0947  2.0947  1.8939  1.8209  1.8209  1.4958  1.4958  1.0704  1.0704
  0.8699  0.8699  1.2900  1.2900  0.9900  0.9900  0.7972  0.8999  0.8999  1.0303
  1.0303  0.9610  0.9610  0.9159  0.9159

  free energy =  -0.615891402299E+02  energy without entropy=  -0.615951237034E+02


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




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


    POTLOK:  cpu time    0.1742: real time    0.1743
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.8706: real time    0.8707
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    1.1262: real time    1.1264

 eigenvalue-minimisations  :   280
 total energy-change (2. order) : 0.5164503E-05  (-0.6004707E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5583708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1273
  9.3968  8.6864  5.3057  3.6725  2.9592  2.9592  2.5108  2.5108  2.5749  2.5369
  1.2622  1.2622  2.2889  2.1255  2.1255  1.9091  1.9091  1.4856  1.4856  1.6955
  1.1155  1.1155  1.2880  1.2880  0.9871  0.9871  0.7549  0.7946  0.9032  0.9032
  1.0102  1.0102  0.9666  0.9666  0.9154  0.9154

  free energy =  -0.615891350654E+02  energy without entropy=  -0.615951187166E+02


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




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


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7086: real time    0.7087
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    0.9501: real time    0.9502

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.8219949E-05  (-0.3799344E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5583704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1226
  9.4426  8.6916  5.3066  3.7321  3.0885  2.7804  2.6130  2.5452  2.5089  2.5089
  2.2961  2.2111  1.4789  1.4789  1.9854  1.9854  1.9503  1.9503  1.8738  1.0729
  1.0729  1.3016  1.3016  1.2300  1.0076  1.0076  0.8307  0.8307  0.8159  0.9138
  0.9138  0.9973  0.9973  0.9739  0.9739  0.9323  0.9323

  free energy =  -0.615891432854E+02  energy without entropy=  -0.615951270804E+02


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




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


    POTLOK:  cpu time    0.1582: real time    0.1582
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6484: real time    0.6485
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.8902: real time    0.8903

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.9032839E-05  (-0.2390716E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5583750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1014
  9.5451  8.6732  5.3166  3.7434  3.0936  2.7973  2.5641  2.5641  2.6110  2.4738
  2.2825  2.2264  2.2264  1.8708  1.8708  1.9484  1.9484  1.7763  1.1382  1.1382
  1.3155  1.3155  0.9017  0.9017  1.2509  1.0591  1.0591  0.8852  0.8852  0.7711
  0.8214  1.1072  0.9823  0.9823  0.9751  0.9751  0.9282  0.9282

  free energy =  -0.615891523182E+02  energy without entropy=  -0.615951360765E+02


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




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


    POTLOK:  cpu time    0.1604: real time    0.1604
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5682: real time    0.5682
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7306: real time    0.7306

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.2204342E-06  (-0.2725270E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5583750 magnetization 

  free energy =  -0.615891520978E+02  energy without entropy=  -0.615951358226E+02


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




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


    CHARGE:  cpu time    0.0540: real time    0.0540
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1633: real time    0.1633
    STRESS:  cpu time    0.4457: real time    0.4457
    FORCOR:  cpu time    0.1629: real time    0.1629
    FORHAR:  cpu time    0.0421: real time    0.0421
    MIXING:  cpu time    0.0285: real time    0.0285
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58013

 E6    (eV) :    -0.3972
 E8    (eV) :    -0.1829
 % E8        : 31.53
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4585.25054  4830.65129 -5630.39508    11.96282     4.99408    -0.02683
  Hartree  4665.94858  4704.17239 -4609.64495     2.89708     0.91788     0.00277
  E(xc)    -111.42458  -111.38354  -115.52481     0.05303     0.01597     0.00010
  Local   -9612.20385 -9860.01409  9842.37542   -14.12617    -5.19059     0.02616
  n-local    -7.45932   -18.18622   -17.65505     0.08262    -0.15775     0.00681
  augment    -2.05668    -2.07659    -1.87703     0.00111    -0.00289    -0.00009
  Kinetic   411.13622   445.91393   523.18172    -2.16699    -0.42096    -0.01209
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25791    -0.48102    -0.00142    -0.01145    -0.00168     0.00037
  -------------------------------------------------------------------------------------
  Total     -61.68464    -2.02150    -0.15885    -1.30796     0.15406    -0.00281
  in kB    -176.37184    -5.77996    -0.45418    -3.73980     0.44049    -0.00804
  external pressure =      -60.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.71 kB
  total pressure  =    -60.16 kB
  Total+kin.  -175.782      -4.835       0.128      -3.736       0.188      -0.393


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.16927918 eV

  energy  without entropy=      -62.17526290  energy(sigma->0) =      -62.17077511
  enthalpy is  TOTEN    =       -62.16924420 eV   P V=        0.00003497

 d Force = 0.3064511E-01[ 0.179E-01, 0.434E-01]  d Energy = 0.3051254E-01 0.133E-03
 d Force = 0.1838547E+01[ 0.181E+01, 0.186E+01]  d Ewald  = 0.1838426E+01 0.121E-03


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


    POTLOK:  cpu time    0.1577: real time    0.1577


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.169244  see above
  kinetic energy EKIN   =         0.382106
  kin. lattice  EKIN_LAT=         0.000000  (temperature  369.51 K)
  nose potential ES     =         0.000014
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787122 eV

  maximum distance moved by ions :      0.32E-02

    WAVPRE:  cpu time    0.0364: real time    0.0364
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    7.7576: real time    7.7582


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


    POTLOK:  cpu time    0.1579: real time    0.1580
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6125: real time    0.6125
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8353: real time    0.8353

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2622808E-01  (-0.1502054E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5547297 magnetization 

  free energy =  -0.616153804020E+02  energy without entropy=  -0.616215138734E+02


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




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


    POTLOK:  cpu time    0.1654: real time    0.1658
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7939: real time    0.7940
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0440: real time    1.0446

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1464300E-02  (-0.2760986E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5547661 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9952
  9.4276  5.4870  3.7377  3.2263  2.6683  2.5909  2.5909  2.4443  2.3630  2.3630
  2.1719  2.1719  2.0761  2.0761  1.9612  1.6509  1.6509  1.7942  1.2296  1.2296
  1.3292  1.3292  1.2465  1.1053  1.1053  0.8577  0.8577  0.7015  0.9284  0.9284
  0.7993  0.9208  0.9208  0.9027  0.9870

  free energy =  -0.616168447015E+02  energy without entropy=  -0.616229809690E+02


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




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


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.7462: real time    0.7462
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0253: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    0.9893: real time    0.9893

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.1479482E-03  (-0.1197077E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5548636 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9576
  9.4289  5.4875  3.7368  3.2583  2.6713  2.5993  2.5993  2.4469  2.3670  2.3670
  2.0988  2.0988  2.1588  2.1588  1.8562  1.7997  1.6479  1.6479  1.2410  1.2410
  1.3268  1.3268  0.7389  0.7389  0.8386  0.8386  1.2195  1.0981  1.0981  0.7422
  0.9181  0.9181  0.9171  0.9171  0.9185  1.0055

  free energy =  -0.616169926497E+02  energy without entropy=  -0.616231285036E+02


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




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


    POTLOK:  cpu time    0.1597: real time    0.1597
    SETDIJ:  cpu time    0.0059: real time    0.0059
     EDDAV:  cpu time    0.8803: real time    0.8803
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0299: real time    0.0300
    --------------------------------------------
      LOOP:  cpu time    1.1313: real time    1.1314

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.6799276E-05  (-0.5739842E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5548431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9237
  9.4458  5.4942  3.7432  3.2568  2.6718  2.5940  2.5940  2.4597  2.3320  2.3320
  2.1758  2.1758  2.1143  2.1143  1.7083  1.7083  1.8145  1.7260  1.2286  1.2286
  0.8107  0.8107  1.3174  1.3174  0.6768  0.6768  1.0922  1.0922  0.8480  0.8480
  1.1982  0.9191  0.9191  0.8893  0.8893  0.9173  1.0345

  free energy =  -0.616169994490E+02  energy without entropy=  -0.616231354976E+02


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




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


    POTLOK:  cpu time    0.1609: real time    0.1609
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6040: real time    0.6040
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0579: real time    0.0579
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    0.8529: real time    0.8529

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1813581E-05  (-0.9103471E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5548412 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9299
  9.4462  5.5197  3.7482  3.2091  2.6694  2.6198  2.6198  2.4825  2.4033  2.0545
  2.0545  2.3130  2.1962  2.1962  1.9863  1.3766  1.3766  1.8515  1.6045  1.6045
  1.1736  1.1736  1.2426  1.2426  1.3218  0.9066  0.9066  1.1239  1.1239  0.7253
  0.7253  1.0376  0.9202  0.9202  0.8391  0.8391  0.8918  0.8918

  free energy =  -0.616170012626E+02  energy without entropy=  -0.616231372895E+02


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




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


    POTLOK:  cpu time    0.1578: real time    0.1578
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.5753: real time    0.5753
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7356: real time    0.7356

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4558606E-06  (-0.3816688E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5548412 magnetization 

  free energy =  -0.616170017185E+02  energy without entropy=  -0.616231377277E+02


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




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


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0127: real time    0.0127
    FORNL :  cpu time    0.1627: real time    0.1627
    STRESS:  cpu time    0.4409: real time    0.4409
    FORCOR:  cpu time    0.1622: real time    0.1622
    FORHAR:  cpu time    0.0420: real time    0.0420
    MIXING:  cpu time    0.0294: real time    0.0294
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.57874

 E6    (eV) :    -0.3963
 E8    (eV) :    -0.1824
 % E8        : 31.52
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4589.74608  4824.20922 -5630.66713    15.92114     3.13874    -0.19284
  Hartree  4665.93583  4702.50120 -4609.97457     3.76264     0.59258    -0.03757
  E(xc)    -111.28459  -111.28048  -115.40818     0.06884     0.00975    -0.00062
  Local   -9616.15451 -9853.53707  9843.45839   -18.63504    -3.27294     0.21877
  n-local    -7.32330   -18.04169   -17.48090     0.09560    -0.09585     0.00617
  augment    -2.04044    -2.04739    -1.86427     0.00099    -0.00192    -0.00007
  Kinetic   409.70307   445.68844   522.40769    -2.77387    -0.23361     0.01213
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.28601    -0.48995    -0.00144    -0.01258    -0.00085     0.00048
  -------------------------------------------------------------------------------------
  Total     -62.32153    -3.61537    -0.14805    -1.57226     0.13590     0.00644
  in kB    -178.19285   -10.33725    -0.42332    -4.49550     0.38857     0.01841
  external pressure =      -62.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.76 kB
  total pressure  =    -62.22 kB
  Total+kin.  -177.634      -9.229       0.196      -4.456       0.055      -0.366


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.19573913 eV

  energy  without entropy=      -62.20187514  energy(sigma->0) =      -62.19727313
  enthalpy is  TOTEN    =       -62.19570416 eV   P V=        0.00003497

 d Force = 0.2660160E-01[ 0.119E-01, 0.413E-01]  d Energy = 0.2645996E-01 0.142E-03
 d Force = 0.2218726E+01[ 0.219E+01, 0.225E+01]  d Ewald  = 0.2218594E+01 0.132E-03


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


    POTLOK:  cpu time    0.1588: real time    0.1588


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.195704  see above
  kinetic energy EKIN   =         0.408017
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.57 K)
  nose potential ES     =         0.000034
  nose kinetic   EPS    =         0.000008
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787645 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0370: real time    0.0370
     LOOP+:  cpu time    6.7337: real time    6.7344


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


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6306: real time    0.6308
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8551: real time    0.8553

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1298482E-01  (-0.1597310E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5509190 magnetization 

  free energy =  -0.616299860853E+02  energy without entropy=  -0.616362413871E+02


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




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


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.7810: real time    0.7811
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0568: real time    0.0568
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    1.0254: real time    1.0255

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1602454E-02  (-0.3039923E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5509591 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7827
  7.0521  3.3452  3.1448  2.5321  2.5321  2.6374  2.5530  2.5530  2.3570  2.0552
  2.0552  2.2316  2.1654  1.8305  1.8305  1.7809  1.1343  1.1343  1.5430  1.5430
  1.1081  1.1081  1.2188  1.2188  0.7991  0.7991  1.0771  0.9992  0.9992  0.8385
  0.8385  0.7655  0.8665  0.8665  0.8790

  free energy =  -0.616315885390E+02  energy without entropy=  -0.616378450641E+02


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




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


    POTLOK:  cpu time    0.1592: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7248: real time    0.7249
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.9683: real time    0.9684

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.1434630E-03  (-0.1351599E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5510477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7661
  7.0514  3.3495  3.1532  2.6407  2.5201  2.5201  2.5633  2.5633  2.0681  2.0681
  2.3563  2.2300  2.1632  1.8367  1.8367  1.1035  1.1035  1.7739  1.5544  1.5544
  0.8640  0.8640  1.1428  1.1428  1.3084  1.3084  0.7599  0.7599  1.0937  0.9957
  0.9957  0.8993  0.8993  0.8086  0.8569  0.8704

  free energy =  -0.616317320020E+02  energy without entropy=  -0.616379881244E+02


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




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


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8609: real time    0.8687
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    1.1034: real time    1.1112

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.9472933E-05  (-0.6448413E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5510216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7469
  7.0581  3.3684  3.2210  2.5055  2.5055  2.6422  2.5629  2.5629  1.1184  1.1184
  2.3398  2.3398  2.0544  2.0544  2.1118  1.8113  1.8113  1.7945  1.5961  1.5961
  1.1550  1.1550  0.9050  0.9050  1.3060  1.3060  0.5731  0.9281  0.9281  1.0591
  0.8891  0.8891  0.9894  0.9894  0.7728  0.8557  0.8557

  free energy =  -0.616317414750E+02  energy without entropy=  -0.616379976108E+02


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




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


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5971: real time    0.5972
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0305: real time    0.0305
    --------------------------------------------
      LOOP:  cpu time    0.8440: real time    0.8442

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1046545E-05  (-0.7732723E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5510220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7673
  7.1113  3.4391  3.2214  2.6511  2.6354  2.5034  2.5034  2.5327  2.3408  2.3408
  2.3216  2.0392  2.0392  2.1436  1.8141  1.8141  1.2442  1.2442  1.7555  1.6871
  1.2152  1.2152  1.5280  0.9133  0.9133  0.6974  0.6974  1.0849  1.0849  0.7814
  0.9346  0.9346  1.0627  1.0050  1.0050  0.8750  0.9128  0.9128

  free energy =  -0.616317425215E+02  energy without entropy=  -0.616379986940E+02


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




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


    POTLOK:  cpu time    0.1586: real time    0.1586
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5857: real time    0.5857
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7463: real time    0.7463

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3372229E-06  (-0.3810482E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5510220 magnetization 

  free energy =  -0.616317428587E+02  energy without entropy=  -0.616379990495E+02


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




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


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0135: real time    0.0135
    FORNL :  cpu time    0.1704: real time    0.1704
    STRESS:  cpu time    0.4392: real time    0.4392
    FORCOR:  cpu time    0.1638: real time    0.1638
    FORHAR:  cpu time    0.0530: real time    0.0530
    MIXING:  cpu time    0.0348: real time    0.0348
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.57747

 E6    (eV) :    -0.3955
 E8    (eV) :    -0.1820
 % E8        : 31.52
    FORVDW:  cpu time    0.0049: real time    0.0050

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4594.56838  4817.11991 -5630.80860    19.68100     1.29900    -0.31306
  Hartree  4665.85693  4700.65242 -4610.25101     4.56909     0.25905    -0.06767
  E(xc)    -111.13402  -111.17038  -115.28233     0.08365     0.00342    -0.00119
  Local   -9620.31650 -9846.36179  9844.40742   -22.89235    -1.34179     0.35727
  n-local    -7.17564   -17.88417   -17.28570     0.10549    -0.03286     0.00425
  augment    -2.02285    -2.01591    -1.85059     0.00088    -0.00113    -0.00005
  Kinetic   408.16042   445.50276   521.54517    -3.34952    -0.05646     0.03769
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.31356    -0.49848    -0.00144    -0.01349    -0.00013     0.00053
  -------------------------------------------------------------------------------------
  Total     -62.99448    -5.27329    -0.14472    -1.81525     0.12910     0.01779
  in kB    -180.11698   -15.07766    -0.41380    -5.19025     0.36914     0.05085
  external pressure =      -65.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.80 kB
  total pressure  =    -64.40 kB
  Total+kin.  -179.584     -13.846       0.228      -5.115      -0.010      -0.322


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.20920838 eV

  energy  without entropy=      -62.21546457  energy(sigma->0) =      -62.21077243
  enthalpy is  TOTEN    =       -62.20917341 eV   P V=        0.00003497

 d Force = 0.1362264E-01[-0.273E-02, 0.300E-01]  d Energy = 0.1346925E-01 0.153E-03
 d Force = 0.2408622E+01[ 0.237E+01, 0.245E+01]  d Ewald  = 0.2408476E+01 0.146E-03


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


    POTLOK:  cpu time    0.1596: real time    0.1596


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.209173  see above
  kinetic energy EKIN   =         0.421126
  kin. lattice  EKIN_LAT=         0.000000  (temperature  407.24 K)
  nose potential ES     =         0.000069
  nose kinetic   EPS    =         0.000020
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787958 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0370: real time    0.0370
     LOOP+:  cpu time    6.7159: real time    6.7242


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


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6234: real time    0.6235
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0580: real time    0.0580
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.8499: real time    0.8500

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.5884120E-02  (-0.1623225E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5471186 magnetization 

  free energy =  -0.616258584011E+02  energy without entropy=  -0.616321894940E+02


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




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


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7948: real time    0.7948
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0273: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.0390: real time    1.0390

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1614781E-02  (-0.3113863E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5471586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6224
  3.2855  2.7248  2.7248  2.6824  2.6824  2.4798  2.4798  2.3535  2.3535  2.1810
  2.0874  2.0874  1.9541  1.9541  1.6978  1.6978  1.1084  1.1084  1.5603  1.5603
  1.1666  1.1666  0.9281  0.9281  1.0494  1.0494  0.7662  0.7662  0.6556  0.7089
  1.1491  1.0482  0.8798  0.8798  0.8773

  free energy =  -0.616274731820E+02  energy without entropy=  -0.616338039396E+02


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




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


    POTLOK:  cpu time    0.1634: real time    0.1634
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7559: real time    0.7560
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    1.0023: real time    1.0023

 eigenvalue-minimisations  :   234
 total energy-change (2. order) :-0.1632530E-03  (-0.1516577E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5472463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6057
  3.2616  2.7503  2.7503  2.6772  2.6772  2.4789  2.4789  2.3935  2.2940  2.2940
  2.0637  2.0637  2.0098  2.0098  1.6826  1.6826  1.1153  1.1153  1.5757  1.5757
  0.7702  0.7702  1.1623  1.1623  0.9485  0.9485  0.6268  1.0650  1.0650  0.7539
  0.7539  1.1392  1.0490  0.8910  0.8910  0.8580

  free energy =  -0.616276364349E+02  energy without entropy=  -0.616339670387E+02


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




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


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8609: real time    0.8609
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.1062: real time    1.1062

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.9540518E-05  (-0.6607244E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5472263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5994
  3.2591  2.8145  2.7200  2.7200  2.6704  2.4963  2.4963  2.4116  2.3188  2.2258
  2.0325  2.0325  2.0189  2.0189  1.7463  1.7463  1.1194  1.1194  1.5885  1.5885
  1.1940  1.1940  0.9063  0.9063  0.5932  0.5932  1.1241  1.1241  0.7579  0.7579
  1.0073  1.0073  0.8621  0.8621  1.1539  0.9515  1.0393

  free energy =  -0.616276459754E+02  energy without entropy=  -0.616339766151E+02


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




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


    POTLOK:  cpu time    0.1600: real time    0.1600
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5891: real time    0.5891
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0568: real time    0.0568
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.8357: real time    0.8357

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.5595057E-05  (-0.1001867E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5472262 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6231
  3.2450  3.0122  2.8754  2.6650  2.5908  2.5268  2.5268  2.4125  2.4125  2.4175
  2.1618  2.1618  2.1376  1.9649  1.9649  1.7933  1.7933  1.1116  1.1116  1.4836
  1.3295  1.3295  0.9165  0.9165  0.6366  0.6366  1.2447  1.0968  1.0968  0.9654
  0.9654  0.7586  0.7586  1.0312  0.9117  0.9117  0.8546  0.9473

  free energy =  -0.616276515705E+02  energy without entropy=  -0.616339822153E+02


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




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


    POTLOK:  cpu time    0.1583: real time    0.1583
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.5757: real time    0.5757
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.8204: real time    0.8204

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1461655E-05  (-0.5311002E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5472254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6217
  3.2417  3.2082  2.6542  2.6542  2.6939  2.6307  2.6307  2.4639  2.4639  2.4137
  2.2288  2.2288  1.9321  1.9321  1.9593  1.9593  1.9003  1.0638  1.0638  1.4434
  1.4434  1.1744  1.1744  0.8033  0.8033  0.9727  0.9727  1.2119  1.0695  1.0695
  0.6660  0.7478  0.7478  0.8679  0.8679  0.8476  0.9594  1.0165  1.0654

  free energy =  -0.616276530321E+02  energy without entropy=  -0.616339836984E+02


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




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


    POTLOK:  cpu time    0.1629: real time    0.1629
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5760: real time    0.5760
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7409: real time    0.7409

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.2126540E-06  (-0.1794861E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5472254 magnetization 

  free energy =  -0.616276528195E+02  energy without entropy=  -0.616339834901E+02


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




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


    CHARGE:  cpu time    0.0558: real time    0.0558
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1638: real time    0.1638
    STRESS:  cpu time    0.4436: real time    0.4437
    FORCOR:  cpu time    0.1615: real time    0.1615
    FORHAR:  cpu time    0.0421: real time    0.0421
    MIXING:  cpu time    0.0270: real time    0.0270
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.57636

 E6    (eV) :    -0.3947
 E8    (eV) :    -0.1816
 % E8        : 31.51
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4599.36083  4809.92974 -5630.81403    23.19822    -0.48786    -0.38955
  Hartree  4665.74547  4698.76064 -4610.46028     5.31002    -0.07729    -0.08767
  E(xc)    -110.98463  -111.06205  -115.15741     0.09734    -0.00292    -0.00161
  Local   -9624.41880 -9839.01249  9845.15987   -26.85664     0.56981     0.44271
  n-local    -7.02643   -17.72464   -17.08469     0.11244     0.03075     0.00095
  augment    -2.00536    -1.98504    -1.83713     0.00077    -0.00059     0.00001
  Kinetic   406.62910   445.37859   520.66859    -3.89075     0.10347     0.06458
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.33815    -0.50591    -0.00144    -0.01437     0.00049     0.00053
  -------------------------------------------------------------------------------------
  Total     -63.65561    -6.83880    -0.14417    -2.04299     0.13586     0.02996
  in kB    -182.00733   -19.55385    -0.41221    -5.84141     0.38845     0.08565
  external pressure =      -67.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.81 kB
  total pressure  =    -66.51 kB
  Total+kin.  -181.491     -18.286       0.234      -5.729       0.003      -0.267


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.20401667 eV

  energy  without entropy=      -62.21034734  energy(sigma->0) =      -62.20559934
  enthalpy is  TOTEN    =       -62.20398169 eV   P V=        0.00003497

 d Force =-0.5028813E-02[-0.217E-01, 0.117E-01]  d Energy =-0.5191713E-02 0.163E-03
 d Force = 0.2403305E+01[ 0.236E+01, 0.244E+01]  d Ewald  = 0.2403154E+01 0.151E-03


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


    POTLOK:  cpu time    0.1592: real time    0.1592


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.203982  see above
  kinetic energy EKIN   =         0.415918
  kin. lattice  EKIN_LAT=         0.000000  (temperature  402.21 K)
  nose potential ES     =         0.000119
  nose kinetic   EPS    =         0.000039
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787905 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.0363: real time    0.0363
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    7.5410: real time    7.5413


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


    POTLOK:  cpu time    0.1602: real time    0.1602
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6156: real time    0.6156
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8397: real time    0.8397

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2467473E-01  (-0.1564207E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5436013 magnetization 

  free energy =  -0.616029783027E+02  energy without entropy=  -0.616093118060E+02


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




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


    POTLOK:  cpu time    0.1602: real time    0.1602
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7402: real time    0.7402
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.9833: real time    0.9834

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1543082E-02  (-0.2933666E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5436220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6338
  3.1831  2.8823  2.6157  2.6157  2.6400  2.6400  2.5041  2.4408  2.3020  2.3020
  0.2842  1.0392  1.0392  2.0989  2.0989  1.8036  1.8036  2.1412  2.0795  1.9132
  1.7567  1.2186  1.2186  1.5069  1.2522  1.0876  1.0876  0.8888  0.8888  0.7289
  0.7289  0.7277  0.7277  0.9381  0.8171  0.8171

  free energy =  -0.616045213847E+02  energy without entropy=  -0.616108560746E+02


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




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


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7616: real time    0.7616
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    1.0058: real time    1.0059

 eigenvalue-minimisations  :   234
 total energy-change (2. order) :-0.2004585E-03  (-0.1822294E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5437108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6267
  3.1831  2.8845  2.5807  2.5807  2.6232  2.6232  2.5967  2.4347  2.2752  2.2752
  2.2002  2.2002  1.8924  1.8924  2.0894  2.0894  1.9689  1.0562  1.0562  1.6248
  1.2490  1.2490  1.3768  1.3217  0.6185  0.6185  1.0960  1.0960  0.9119  0.9119
  0.8151  0.8151  0.6993  0.6993  0.9331  0.8037  0.8467

  free energy =  -0.616047218432E+02  energy without entropy=  -0.616110565494E+02


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




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


    POTLOK:  cpu time    0.1569: real time    0.1569
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8920: real time    0.8920
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0578: real time    0.0578
    MIXING:  cpu time    0.0364: real time    0.0364
    --------------------------------------------
      LOOP:  cpu time    1.1451: real time    1.1451

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.1416968E-04  (-0.8322990E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5437056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6070
  3.2025  2.8709  2.5453  2.5453  2.6535  2.6535  2.5965  2.4374  2.3105  2.3105
  2.1816  2.1816  2.0959  2.0959  1.9551  1.0394  1.0394  1.7070  1.7070  1.2191
  1.2191  1.4521  1.4521  1.3182  1.3182  0.6681  0.6681  0.6978  0.6978  0.9419
  0.9419  0.8338  0.8338  0.7605  1.0472  1.0472  0.9103  0.9103

  free energy =  -0.616047360128E+02  energy without entropy=  -0.616110706660E+02


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




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


    POTLOK:  cpu time    0.1603: real time    0.1603
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7135: real time    0.7135
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.8759: real time    0.8760

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.1828162E-06  (-0.1290363E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5437056 magnetization 

  free energy =  -0.616047361957E+02  energy without entropy=  -0.616110708513E+02


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




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


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1650: real time    0.1650
    STRESS:  cpu time    0.4532: real time    0.4532
    FORCOR:  cpu time    0.1624: real time    0.1625
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0303: real time    0.0303
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.57546

 E6    (eV) :    -0.3942
 E8    (eV) :    -0.1813
 % E8        : 31.51
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4603.78740  4803.15093 -5630.68637    26.43954    -2.19979    -0.42564
  Hartree  4665.62229  4696.94397 -4610.58552     5.98246    -0.41116    -0.09816
  E(xc)    -110.84755  -110.96365  -115.04266     0.10987    -0.00919    -0.00187
  Local   -9628.19319 -9831.98518  9845.66089   -30.49932     2.43699     0.47786
  n-local    -6.88424   -17.57262   -16.89037     0.11716     0.09440    -0.00386
  augment    -1.98914    -1.95717    -1.82476     0.00067    -0.00027     0.00015
  Kinetic   405.22084   445.32241   519.83694    -4.39565     0.24231     0.09283
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.35846    -0.51189    -0.00143    -0.01536     0.00101     0.00047
  -------------------------------------------------------------------------------------
  Total     -64.25970    -8.19085    -0.15093    -2.26062     0.15430     0.04178
  in kB    -183.73458   -23.41968    -0.43155    -6.46368     0.44118     0.11945
  external pressure =      -69.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.78 kB
  total pressure  =    -68.41 kB
  Total+kin.  -183.223     -22.219       0.202      -6.314       0.084      -0.205


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.18019222 eV

  energy  without entropy=      -62.18652687  energy(sigma->0) =      -62.18177588
  enthalpy is  TOTEN    =       -62.18015724 eV   P V=        0.00003497

 d Force =-0.2367256E-01[-0.391E-01,-0.822E-02]  d Energy =-0.2382445E-01 0.152E-03
 d Force = 0.2224691E+01[ 0.218E+01, 0.226E+01]  d Ewald  = 0.2224558E+01 0.133E-03


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


    POTLOK:  cpu time    0.1547: real time    0.1547


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.180157  see above
  kinetic energy EKIN   =         0.392417
  kin. lattice  EKIN_LAT=         0.000000  (temperature  379.48 K)
  nose potential ES     =         0.000185
  nose kinetic   EPS    =         0.000060
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787496 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.0359: real time    0.0359
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    6.0102: real time    6.0106


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


    POTLOK:  cpu time    0.1686: real time    0.1687
    SETDIJ:  cpu time    0.0040: real time    0.0040
     EDDAV:  cpu time    0.6986: real time    0.6987
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0608: real time    0.0608
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.9387: real time    0.9390

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.3766650E-01  (-0.1431718E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5405785 magnetization 

  free energy =  -0.615670695089E+02  energy without entropy=  -0.615733019925E+02


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




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


    POTLOK:  cpu time    0.1619: real time    0.1619
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7951: real time    0.7954
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0578: real time    0.0578
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    1.0451: real time    1.0454

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1470975E-02  (-0.2609391E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5406119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6009
  0.9961  0.9961  2.6034  2.6034  2.6862  2.6862  2.2515  2.2515  2.6565  2.4656
  2.4656  2.4934  2.2745  2.2745  1.3744  1.3744  1.9890  1.8444  1.6382  1.6382
  1.5458  1.5458  0.5436  0.5436  0.9194  0.9194  0.7191  0.7191  1.1015  1.1015
  1.0952  1.0952  0.8467  0.8467  0.9274

  free energy =  -0.615685404843E+02  energy without entropy=  -0.615747790952E+02


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




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


    POTLOK:  cpu time    0.1535: real time    0.1535
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8108: real time    0.8110
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0257: real time    0.0257
    --------------------------------------------
      LOOP:  cpu time    1.0493: real time    1.0494

 eigenvalue-minimisations  :   250
 total energy-change (2. order) :-0.1787197E-03  (-0.1711762E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5406715 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5846
  2.6045  2.6045  2.7008  2.7008  2.6177  2.5099  2.5099  2.2196  2.2196  2.4339
  2.2773  2.2773  1.0217  1.0217  2.0404  1.3724  1.3724  1.8439  1.6648  1.6648
  1.6077  1.6077  0.4817  0.6797  0.6797  0.9310  0.9310  1.1247  1.1247  0.7115
  0.7115  1.0842  1.0842  0.8400  0.8400  0.9301

  free energy =  -0.615687192039E+02  energy without entropy=  -0.615749575999E+02


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




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


    POTLOK:  cpu time    0.1512: real time    0.1512
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8657: real time    0.8657
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.1059: real time    1.1060

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.7733556E-05  (-0.6242152E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5406662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5740
  0.9728  0.9728  2.7028  2.7028  2.5637  2.5637  2.6082  2.6082  2.2859  2.2859
  2.4666  2.4295  2.2686  2.2686  2.0387  1.7639  1.7639  1.8401  1.6021  1.6021
  1.2214  1.2214  1.4603  0.5833  0.5833  0.7832  0.7832  1.0502  1.0502  0.7377
  0.7377  0.7019  1.0693  1.0693  0.9706  0.9706  0.9339

  free energy =  -0.615687269375E+02  energy without entropy=  -0.615749652648E+02


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




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


    POTLOK:  cpu time    0.1635: real time    0.1635
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6223: real time    0.6223
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7877: real time    0.7877

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.4847698E-06  (-0.7271519E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5406662 magnetization 

  free energy =  -0.615687264527E+02  energy without entropy=  -0.615749647664E+02


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




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


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1624: real time    0.1625
    STRESS:  cpu time    0.4411: real time    0.4411
    FORCOR:  cpu time    0.1637: real time    0.1638
    FORHAR:  cpu time    0.0431: real time    0.0431
    MIXING:  cpu time    0.0270: real time    0.0270
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.57475

 E6    (eV) :    -0.3937
 E8    (eV) :    -0.1811
 % E8        : 31.50
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4607.55552  4797.22178 -5630.43632    29.38528    -3.82741    -0.42570
  Hartree  4665.50449  4695.31240 -4610.62158     6.58577    -0.73684    -0.10005
  E(xc)    -110.73149  -110.88129  -114.94538     0.12124    -0.01531    -0.00198
  Local   -9631.40081 -9825.73454  9845.88598   -33.80396     4.23948     0.46746
  n-local    -6.75732   -17.43665   -16.71372     0.12076     0.15732    -0.01012
  augment    -1.97515    -1.93409    -1.81426     0.00069    -0.00016     0.00033
  Kinetic   404.03266   445.32257   519.10050    -4.86336     0.36011     0.12201
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.37397    -0.51636    -0.00141    -0.01649     0.00147     0.00036
  -------------------------------------------------------------------------------------
  Total     -64.76371    -9.26383    -0.16384    -2.47007     0.17866     0.05232
  in kB    -185.17567   -26.48761    -0.46847    -7.06255     0.51082     0.14958
  external pressure =      -70.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.72 kB
  total pressure  =    -69.99 kB
  Total+kin.  -184.658     -25.445       0.136      -6.876       0.207      -0.142


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.14347416 eV

  energy  without entropy=      -62.14971247  energy(sigma->0) =      -62.14503374
  enthalpy is  TOTEN    =       -62.14343919 eV   P V=        0.00003497

 d Force =-0.3659908E-01[-0.496E-01,-0.236E-01]  d Energy =-0.3671806E-01 0.119E-03
 d Force = 0.1911059E+01[ 0.188E+01, 0.195E+01]  d Ewald  = 0.1910968E+01 0.902E-04


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


    POTLOK:  cpu time    0.1546: real time    0.1547


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.143439  see above
  kinetic energy EKIN   =         0.356228
  kin. lattice  EKIN_LAT=         0.000000  (temperature  344.49 K)
  nose potential ES     =         0.000262
  nose kinetic   EPS    =         0.000077
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786872 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.0357: real time    0.0357
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0371: real time    0.0371
     LOOP+:  cpu time    6.0685: real time    6.0694


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


    POTLOK:  cpu time    0.1704: real time    0.1712
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6079: real time    0.6080
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8423: real time    0.8431

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.4127976E-01  (-0.1260069E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5381733 magnetization 

  free energy =  -0.615274471771E+02  energy without entropy=  -0.615334600234E+02


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




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


    POTLOK:  cpu time    0.1583: real time    0.1583
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7543: real time    0.7544
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0286: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time    0.9982: real time    0.9983

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1363968E-02  (-0.2216280E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5382109 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5762
  2.8627  2.8627  0.9989  0.9989  2.6640  2.6640  2.5664  2.5664  2.4635  2.4165
  2.4165  2.1875  2.1875  2.1844  2.1844  1.2532  1.2532  2.0023  1.9460  1.7422
  1.7422  1.6190  1.6190  0.5928  0.5928  0.7484  0.7484  1.1101  1.1101  0.6488
  0.6488  1.0651  1.0651  0.7733  0.7733  0.8647  1.1834  1.0718  1.0718

  free energy =  -0.615288111449E+02  energy without entropy=  -0.615348353028E+02


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




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


    POTLOK:  cpu time    0.1571: real time    0.1571
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7778: real time    0.7778
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    1.0201: real time    1.0202

 eigenvalue-minimisations  :   242
 total energy-change (2. order) :-0.1514680E-03  (-0.1454663E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5382512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5719
  2.6889  2.6889  0.9270  0.9270  0.7522  0.7522  0.5627  0.5627  1.3748  1.3748
  0.6926  0.8058  0.8058  0.9240  0.9240  1.0981  1.0981  0.9342  1.2644  1.2644
  1.3067  2.6460  2.6460  2.1810  2.1810  2.5320  2.2959  2.2959  1.8547  1.8547
  1.8268  2.3942  2.2534  2.2534  2.0739

  free energy =  -0.615289626129E+02  energy without entropy=  -0.615349866803E+02


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




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8432: real time    0.8432
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    1.0834: real time    1.0835

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.9510615E-05  (-0.6360004E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5382509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5666
  2.7329  2.7329  1.1572  1.1572  2.6133  2.6133  2.5310  2.1749  2.1749  2.4026
  2.3032  2.3032  2.2261  2.2261  2.1357  1.9332  1.9332  0.8342  0.8342  0.5165
  0.5165  1.3816  1.3816  1.6755  0.6737  0.6737  0.8227  0.8227  1.1822  1.1822
  0.8462  0.9439  0.9439  1.2550  1.2550  1.3057

  free energy =  -0.615289721235E+02  energy without entropy=  -0.615349963842E+02


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1624: real time    0.1625
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5956: real time    0.5958
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7600: real time    0.7603

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.3857867E-06  (-0.9462627E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5382509 magnetization 

  free energy =  -0.615289717377E+02  energy without entropy=  -0.615349960611E+02


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




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


    CHARGE:  cpu time    0.0556: real time    0.0556
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1638: real time    0.1638
    STRESS:  cpu time    0.4512: real time    0.4513
    FORCOR:  cpu time    0.1620: real time    0.1620
    FORHAR:  cpu time    0.0425: real time    0.0424
    MIXING:  cpu time    0.0256: real time    0.0256
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.57424

 E6    (eV) :    -0.3934
 E8    (eV) :    -0.1809
 % E8        : 31.50
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4610.42993  4792.48805 -5630.08144    32.02885    -5.36959    -0.39485
  Hartree  4665.39866  4693.95469 -4610.57066     7.12243    -1.04879    -0.09465
  E(xc)    -110.64270  -110.81885  -114.87054     0.13146    -0.02119    -0.00195
  Local   -9633.84193 -9820.63306  9845.83221   -36.76835     5.96069     0.41795
  n-local    -6.65167   -17.32379   -16.56336     0.12434     0.21836    -0.01757
  augment    -1.96410    -1.91661    -1.80610     0.00079    -0.00018     0.00055
  Kinetic   403.13478   445.35701   518.49467    -5.29391     0.46103     0.15117
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.38471    -0.51940    -0.00139    -0.01779     0.00188     0.00021
  -------------------------------------------------------------------------------------
  Total     -65.13939   -10.02961    -0.18425    -2.67217     0.20222     0.06086
  in kB    -186.24982   -28.67717    -0.52682    -7.64040     0.57819     0.17400
  external pressure =      -71.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.65 kB
  total pressure  =    -71.17 kB
  Total+kin.  -185.712     -27.839       0.034      -7.424       0.343      -0.082


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.10320793 eV

  energy  without entropy=      -62.10923226  energy(sigma->0) =      -62.10471401
  enthalpy is  TOTEN    =       -62.10317296 eV   P V=        0.00003497

 d Force =-0.4018314E-01[-0.503E-01,-0.300E-01]  d Energy =-0.4026623E-01 0.831E-04
 d Force = 0.1504488E+01[ 0.148E+01, 0.153E+01]  d Ewald  = 0.1504450E+01 0.372E-04


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


    POTLOK:  cpu time    0.1577: real time    0.1578


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.103173  see above
  kinetic energy EKIN   =         0.316523
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.09 K)
  nose potential ES     =         0.000346
  nose kinetic   EPS    =         0.000085
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786220 eV

  maximum distance moved by ions :      0.24E-02


 mean value of Nose-termostat <S>:     0.000 mean value of <T> :   356.318
 mean temperature <T/S>/<1/S>  :   309.086

    WAVPRE:  cpu time    0.0345: real time    0.0345
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0380: real time    0.0380
     LOOP+:  cpu time    5.8548: real time    5.8562


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


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6232: real time    0.6232
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8456: real time    0.8456

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.3494252E-01  (-0.1092111E+00)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5365044 magnetization 

  free energy =  -0.614940296003E+02  energy without entropy=  -0.614997203102E+02


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




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


    POTLOK:  cpu time    0.1602: real time    0.1602
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7427: real time    0.7428
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0284: real time    0.0284
    --------------------------------------------
      LOOP:  cpu time    0.9892: real time    0.9893

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1222412E-02  (-0.1851334E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5365308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5621
  2.6865  2.6865  2.6166  2.6166  2.5461  2.2997  2.2997  2.4274  2.3264  2.3264
  2.2709  2.2119  2.2119  0.7803  0.7803  2.0311  2.0004  0.9734  0.9734  1.4469
  1.4469  1.1946  1.1946  1.6821  1.4860  1.4860  0.5012  0.5012  1.1743  1.1743
  0.7266  0.7266  0.7605  0.7605  0.9601  0.9601  1.0560  1.0560

  free energy =  -0.614952520120E+02  energy without entropy=  -0.615009572478E+02


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




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


    POTLOK:  cpu time    0.1615: real time    0.1616
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7781: real time    0.7782
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    1.0262: real time    1.0263

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.1330888E-03  (-0.1293238E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5365558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5505
  2.6792  2.6792  2.6022  2.6022  2.5732  2.3827  2.3827  2.4219  2.4219  2.2455
  2.2455  2.2167  2.2167  0.7608  0.7608  2.0103  1.9950  1.3020  1.3020  1.4806
  1.4806  0.9576  0.9576  1.6760  0.4879  0.4879  1.4803  1.4803  0.7167  0.7167
  0.7249  1.0613  1.0613  0.8955  0.8955  0.8895  0.8895  1.1646  1.1646

  free energy =  -0.614953851008E+02  energy without entropy=  -0.615010902362E+02


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1614
    SETDIJ:  cpu time    0.0018: real time    0.0019
     EDDAV:  cpu time    0.8309: real time    0.8309
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.0761: real time    1.0762

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.3146416E-04  (-0.4582612E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5365510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5887
  0.7618  0.7618  0.3171  2.6478  2.6478  2.4580  2.4580  2.2899  2.2899  2.5852
  2.4951  2.4285  2.4285  1.5050  1.5050  2.2559  2.2559  2.0826  2.0826  1.5047
  1.5047  1.8740  0.6526  0.6526  0.9011  0.9011  0.9965  0.9965  1.3549  1.1839
  1.1839  1.0971  0.8972  0.8428  0.8062

  free energy =  -0.614954165649E+02  energy without entropy=  -0.615011224257E+02


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1632: real time    0.1632
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6699: real time    0.6701
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.9162: real time    0.9164

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.4555607E-05  (-0.8998357E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5365535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5982
  0.2089  2.8310  1.6341  1.6341  2.2882  2.2882  2.6161  2.6161  2.6241  2.4326
  2.4326  2.4543  2.4543  2.2678  2.2678  2.1693  2.1123  0.7218  0.7218  1.8470
  1.7275  1.2519  1.2519  0.9898  0.9898  0.6612  0.6612  1.1175  1.1175  0.7783
  0.7783  0.8424  0.8424  1.1091  1.2401  1.5532

  free energy =  -0.614954211206E+02  energy without entropy=  -0.615011270490E+02


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1626: real time    0.1626
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5806: real time    0.5807
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0271: real time    0.0271
    --------------------------------------------
      LOOP:  cpu time    0.8276: real time    0.8277

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4516014E-05  (-0.4492026E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5365562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6124
  2.9781  2.3644  2.3644  2.5971  2.5971  2.4029  2.4029  2.5938  2.5340  2.4616
  2.4616  1.6583  1.6583  2.2064  2.2064  0.3082  2.0011  1.8505  1.8505  1.8378
  1.3656  1.3656  0.5281  0.7360  0.7360  0.7002  0.7002  0.9566  0.9566  1.3641
  1.1468  1.1468  0.8255  0.8255  0.8665  1.0524  1.0524

  free energy =  -0.614954256366E+02  energy without entropy=  -0.615011315701E+02


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1627: real time    0.1627
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5861: real time    0.5861
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.8344: real time    0.8344

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5770069E-05  (-0.2576174E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5365579 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6067
  2.9821  2.3276  2.3276  2.6118  2.6118  2.4074  2.4074  2.5660  2.5337  2.4755
  2.4755  1.5247  1.5247  0.2713  2.1698  2.1698  2.2204  1.9610  1.8588  1.8588
  1.4474  1.4474  0.7637  0.7637  1.3727  1.1762  1.1762  0.9675  0.9675  0.7315
  0.7315  0.6375  1.0293  1.0293  0.8787  0.8787  0.9462  0.8236

  free energy =  -0.614954314066E+02  energy without entropy=  -0.615011373565E+02


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1608
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5532: real time    0.5533
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0336: real time    0.0336
    --------------------------------------------
      LOOP:  cpu time    0.8056: real time    0.8056

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.2257337E-05  (-0.2664180E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5365603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6140
  3.0054  2.6175  2.6175  2.2636  2.2636  2.5558  2.5558  2.4519  2.4519  2.2876
  2.2876  2.3451  2.3451  2.2680  1.4913  1.4913  2.0373  1.7817  1.7817  1.8833
  0.3573  1.4578  1.4578  0.9200  0.9200  1.3343  0.9762  0.9762  0.6952  0.6952
  0.6641  1.1301  1.1301  0.9561  0.9561  0.8243  0.8243  0.9444  0.9444

  free energy =  -0.614954336640E+02  energy without entropy=  -0.615011395427E+02


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1595
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5615: real time    0.5615
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7229: real time    0.7229

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.8646832E-06  (-0.1157469E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5365603 magnetization 

  free energy =  -0.614954345287E+02  energy without entropy=  -0.615011403577E+02


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




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


    CHARGE:  cpu time    0.0547: real time    0.0548
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1629: real time    0.1630
    STRESS:  cpu time    0.4386: real time    0.4386
    FORCOR:  cpu time    0.1627: real time    0.1627
    FORHAR:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0274: real time    0.0274
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.57392

 E6    (eV) :    -0.3931
 E8    (eV) :    -0.1808
 % E8        : 31.50
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4612.23958  4789.20005 -5629.64504    34.37376    -6.82852    -0.33869
  Hartree  4665.30666  4692.94491 -4610.44316     7.59523    -1.34160    -0.08342
  E(xc)    -110.58451  -110.77817  -114.82059     0.14063    -0.02668    -0.00179
  Local   -9635.36492 -9816.97477  9845.52348   -39.39778     7.58537     0.33681
  n-local    -6.57313   -17.24044   -16.44768     0.12909     0.27623    -0.02573
  augment    -1.95642    -1.90503    -1.80058     0.00090    -0.00018     0.00078
  Kinetic   402.57852   445.40121   518.05210    -5.68847     0.55195     0.17874
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.39088    -0.52113    -0.00137    -0.01926     0.00227     0.00002
  -------------------------------------------------------------------------------------
  Total     -65.36275   -10.49100    -0.20049    -2.86590     0.21883     0.06672
  in kB    -186.88847   -29.99640    -0.57324    -8.19432     0.62570     0.19076
  external pressure =      -72.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.57 kB
  total pressure  =    -71.91 kB
  Total+kin.  -186.321     -29.353      -0.067      -7.958       0.462      -0.028


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.06935105 eV

  energy  without entropy=      -62.07505688  energy(sigma->0) =      -62.07077751
  enthalpy is  TOTEN    =       -62.06931608 eV   P V=        0.00003497

 d Force =-0.3382164E-01[-0.414E-01,-0.262E-01]  d Energy =-0.3385688E-01 0.352E-04
 d Force = 0.1041930E+01[ 0.102E+01, 0.106E+01]  d Ewald  = 0.1041938E+01-0.883E-05


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


    POTLOK:  cpu time    0.1603: real time    0.1603


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.069316  see above
  kinetic energy EKIN   =         0.283078
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.75 K)
  nose potential ES     =         0.000431
  nose kinetic   EPS    =         0.000082
  ---------------------------------------------------
  total energy   ETOTAL =       -61.785725 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.0353: real time    0.0354
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0370: real time    0.0370
     LOOP+:  cpu time    9.1848: real time    9.1856


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


    POTLOK:  cpu time    0.1643: real time    0.1643
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6256: real time    0.6256
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8542: real time    0.8543

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2088823E-01  (-0.9675724E-01)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5356168 magnetization 

  free energy =  -0.614745454333E+02  energy without entropy=  -0.614798587716E+02


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




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


    POTLOK:  cpu time    0.1637: real time    0.1638
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7287: real time    0.7288
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0255: real time    0.0255
    --------------------------------------------
      LOOP:  cpu time    0.9753: real time    0.9754

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1160529E-02  (-0.1593766E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5356332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6437
  1.7152  1.7152  2.5847  2.5847  0.3097  2.7288  2.4908  2.4908  2.6267  2.5147
  2.5147  2.4175  2.4175  2.0423  2.0423  2.1246  2.1246  2.0637  1.5157  1.5157
  1.8114  1.6952  0.9121  0.9121  0.7076  0.7076  1.4192  1.1875  1.1875  1.0751
  1.0751  0.6667  0.8244  0.8244  0.7502  0.8774

  free energy =  -0.614757059628E+02  energy without entropy=  -0.614810348489E+02


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




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


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7794: real time    0.7795
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    1.0212: real time    1.0213

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.1362754E-03  (-0.1116072E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5356620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6284
  1.7855  1.7855  2.5365  2.5365  2.7246  2.5485  2.5485  2.4686  2.4686  2.5495
  2.4790  2.4790  0.3179  0.7695  0.7695  2.0188  2.0188  1.5000  1.5000  0.9033
  0.9033  0.7491  0.7491  0.6571  0.8180  0.8180  0.8713  1.1525  1.1525  1.0359
  1.2138  1.4982  2.1517  2.1517  1.7347  2.0183  1.8666

  free energy =  -0.614758422381E+02  energy without entropy=  -0.614811701148E+02


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1624: real time    0.1625
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8173: real time    0.8174
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0295: real time    0.0295
    --------------------------------------------
      LOOP:  cpu time    1.0677: real time    1.0679

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.3750663E-05  (-0.4168549E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5356539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6166
  1.0341  1.0341  1.6916  1.6916  2.5302  2.5302  2.7486  2.4825  2.4825  2.6071
  2.6071  2.6321  2.5065  2.2909  2.2909  1.8852  1.8852  2.1054  2.1054  2.0532
  0.4031  1.7241  0.6553  0.6553  0.9376  0.9376  1.4306  1.4306  1.5261  1.2792
  1.2792  0.6240  0.6691  0.8184  0.8184  1.1186  0.9650  0.9650

  free energy =  -0.614758459888E+02  energy without entropy=  -0.614811740619E+02


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1627: real time    0.1627
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5875: real time    0.5875
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.8365: real time    0.8365

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.2289566E-05  (-0.1007861E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5356539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6382
  2.8294  2.8294  1.7561  1.7561  0.3464  1.0277  1.0277  0.7378  0.7378  1.9563
  1.9563  0.6657  0.6657  0.7813  0.8421  0.8421  0.9234  0.9234  1.1562  1.1562
  1.1336  1.4842  1.4842  1.3424  1.5172  1.5172  2.7272  2.6445  2.6445  2.3498
  2.3498  1.7474  1.9499  2.1211  2.1211  2.5475  2.4828  2.4828  2.3239

  free energy =  -0.614758482783E+02  energy without entropy=  -0.614811767668E+02


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1605
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6024: real time    0.6026
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.8486: real time    0.8488

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2595679E-05  (-0.5379290E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5356546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6601
  2.8057  2.8057  0.4059  0.8467  0.8467  1.4366  1.4366  2.7560  2.6104  2.6104
  2.5815  2.4529  2.4529  2.2836  2.2069  2.2069  2.1550  2.1550  2.0810  0.6302
  0.8191  0.8191  1.0871  1.0871  1.8830  1.6853  1.6853  1.4370  1.4370  0.8091
  0.8981  1.1565  1.1565  1.1890  1.1890

  free energy =  -0.614758508740E+02  energy without entropy=  -0.614811797064E+02


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5768: real time    0.5769
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.8186: real time    0.8188

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2800332E-05  (-0.2011326E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5356543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6781
  1.4282  1.4282  2.7775  2.7775  2.7735  2.7735  2.6163  2.6163  2.5759  2.5329
  2.1712  2.1712  2.2814  2.2814  2.3227  1.9914  1.8598  1.8598  1.8027  1.5378
  1.5378  0.4765  0.4765  1.0154  1.0154  1.3408  1.3408  0.6442  0.8253  0.8253
  0.8309  0.9997  0.9997  1.1684  1.1684  1.1677

  free energy =  -0.614758536744E+02  energy without entropy=  -0.614811824033E+02


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1602: real time    0.1602
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6346: real time    0.6351
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.8813: real time    0.8818

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3689056E-05  (-0.2735288E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5356543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6748
  3.2574  2.6153  2.6153  2.7032  2.5738  2.5738  1.4297  1.4297  2.5180  2.5180
  2.4994  2.2506  2.2506  2.1751  2.1751  2.2181  0.4505  1.0621  1.0621  1.9407
  1.8140  1.8140  1.7038  1.5559  1.5559  0.9092  0.9092  0.6366  0.6366  0.7777
  0.9939  0.9939  1.2245  1.2245  0.9064  0.9517  1.0429

  free energy =  -0.614758573634E+02  energy without entropy=  -0.614811858724E+02


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1609: real time    0.1609
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5442: real time    0.5443
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    0.7935: real time    0.7936

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1069016E-05  (-0.8291804E-08)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5356538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6876
  3.6194  1.2280  1.2280  2.7649  2.7649  2.5113  2.5113  2.6350  2.5093  2.5093
  2.4667  2.4667  2.2385  2.2385  1.6417  1.6417  2.1193  2.1193  2.0705  1.7864
  1.7864  0.4418  0.9710  0.9710  1.6966  1.4728  1.4728  0.6617  0.6617  0.6935
  0.9501  0.9501  1.3416  0.8959  0.9562  0.9562  1.0890  1.0890

  free energy =  -0.614758584324E+02  energy without entropy=  -0.614811869458E+02


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1646: real time    0.1646
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6415: real time    0.6418
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    0.8942: real time    0.8945

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1003257E-05  (-0.1218398E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5356521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7027
  4.2667  1.2421  1.2421  2.7772  2.7772  2.4922  2.4922  2.6310  2.4986  2.4986
  2.4577  2.4577  2.2093  2.2093  2.2318  2.2318  2.1649  1.8979  1.8979  1.9610
  0.4366  1.7627  1.4728  1.4728  0.9364  0.9364  1.1531  1.1531  0.7084  0.7084
  0.7331  0.7331  0.7693  0.9515  0.9515  1.3507  1.3507  1.0939  1.0939

  free energy =  -0.614758594357E+02  energy without entropy=  -0.614811879820E+02


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1676: real time    0.1676
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5280: real time    0.5281
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.7814: real time    0.7815

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1124720E-05  (-0.4277052E-08)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5356516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7716
  4.5744  1.1929  1.1929  2.8670  2.5108  2.5108  2.6612  2.6089  2.6089  2.4177
  2.4177  2.4627  2.3455  2.3455  1.6926  1.6926  2.1577  2.0159  2.0159  0.4349
  1.7684  1.7684  0.7479  0.7479  0.6505  1.0622  1.0622  0.8157  0.9345  0.9345
  1.5055  1.5055  1.3133  1.2322  1.2322

  free energy =  -0.614758605604E+02  energy without entropy=  -0.614811891028E+02


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




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


    POTLOK:  cpu time    0.1703: real time    0.1705
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5180: real time    0.5180
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6903: real time    0.6904

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.3702462E-06  (-0.1757001E-08)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5356516 magnetization 

  free energy =  -0.614758609306E+02  energy without entropy=  -0.614811894965E+02


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




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


    CHARGE:  cpu time    0.0558: real time    0.0558
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1646: real time    0.1646
    STRESS:  cpu time    0.4426: real time    0.4427
    FORCOR:  cpu time    0.1629: real time    0.1630
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0242: real time    0.0242
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.57378

 E6    (eV) :    -0.3931
 E8    (eV) :    -0.1807
 % E8        : 31.50
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4612.87971  4787.51868 -5629.15484    36.42980    -8.20539    -0.26287
  Hartree  4665.21594  4692.32594 -4610.24550     8.00801    -1.60953    -0.06795
  E(xc)    -110.55960  -110.76084  -114.79791     0.14881    -0.03173    -0.00153
  Local   -9635.85952 -9814.94952  9844.98080   -41.70287     9.09545     0.23287
  n-local    -6.52498   -17.19015   -16.37184     0.13569     0.32919    -0.03378
  augment    -1.95241    -1.89940    -1.79792     0.00099    -0.00005     0.00103
  Kinetic   402.38572   445.42850   517.78308    -6.04690     0.64196     0.20236
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.39273    -0.52165    -0.00135    -0.02092     0.00265    -0.00021
  -------------------------------------------------------------------------------------
  Total     -65.42553   -10.66609    -0.22312    -3.04739     0.22255     0.06991
  in kB    -187.06796   -30.49703    -0.63797    -8.71325     0.63632     0.19990
  external pressure =      -72.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.52 kB
  total pressure  =    -72.21 kB
  Total+kin.  -186.461     -29.988      -0.194      -8.470       0.536       0.017


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.04964564 eV

  energy  without entropy=      -62.05497421  energy(sigma->0) =      -62.05097778
  enthalpy is  TOTEN    =       -62.04961067 eV   P V=        0.00003497

 d Force =-0.1970101E-01[-0.258E-01,-0.136E-01]  d Energy =-0.1970541E-01 0.440E-05
 d Force = 0.5510164E+00[ 0.534E+00, 0.568E+00]  d Ewald  = 0.5510525E+00-0.361E-04


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


    POTLOK:  cpu time    0.1597: real time    0.1597


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.049611  see above
  kinetic energy EKIN   =         0.263536
  kin. lattice  EKIN_LAT=         0.000000  (temperature  254.85 K)
  nose potential ES     =         0.000513
  nose kinetic   EPS    =         0.000072
  ---------------------------------------------------
  total energy   ETOTAL =       -61.785489 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time   11.6086: real time   11.6106


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


    POTLOK:  cpu time    0.1607: real time    0.1607
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6109: real time    0.6109
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8356: real time    0.8356

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.3137393E-02  (-0.9123674E-01)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5355137 magnetization 

  free energy =  -0.614727231670E+02  energy without entropy=  -0.614776663053E+02


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




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


    POTLOK:  cpu time    0.1536: real time    0.1536
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7335: real time    0.7335
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.9705: real time    0.9706

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1151910E-02  (-0.1476932E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5355555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7540
  4.6978  3.2011  0.3962  0.5743  0.5743  1.1353  1.1353  0.7916  0.7916  0.8916
  0.8916  0.9084  1.8294  1.8294  1.0685  1.3433  1.3433  1.2152  1.2152  1.6805
  1.6805  1.4359  1.4359  2.5272  2.5272  2.6985  2.6143  2.5518  2.5518  2.4255
  2.4255  2.0106  2.0106  2.2539  2.2539  2.1264  1.8562

  free energy =  -0.614738750770E+02  energy without entropy=  -0.614788303673E+02


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




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


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7881: real time    0.7882
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.0320: real time    1.0321

 eigenvalue-minimisations  :   244
 total energy-change (2. order) :-0.1051087E-03  (-0.9673023E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5355597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7313
  4.7432  3.3131  0.3735  1.1866  1.1866  0.6117  0.6117  0.7289  0.7289  0.7404
  0.9164  0.9164  1.8455  1.8455  0.8733  1.3489  1.3489  1.0512  1.1839  1.1839
  1.6420  1.6420  1.4221  1.4221  2.4754  2.4754  2.6820  2.5860  2.5860  2.5843
  2.4299  2.4299  2.2908  2.2908  2.0654  2.0654  2.1098  1.8508

  free energy =  -0.614739801857E+02  energy without entropy=  -0.614789343959E+02


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1620: real time    0.1620
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8067: real time    0.8067
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0294: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time    1.0555: real time    1.0555

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.8740857E-05  (-0.3889811E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5355578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7163
  4.7426  3.3122  0.3915  0.9439  0.9439  0.5955  0.5955  1.3026  1.3026  2.6935
  2.6188  2.6188  2.4654  2.4654  2.5698  2.4277  2.4277  1.8149  1.8149  2.2291
  2.2291  2.1026  2.1026  2.1249  0.8729  0.8729  0.7613  0.7613  1.6665  1.6665
  1.3194  1.3194  0.8408  1.0901  1.0901  1.2068  1.4406  1.4406  1.7520

  free energy =  -0.614739889265E+02  energy without entropy=  -0.614789432819E+02


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5737: real time    0.5738
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.8169: real time    0.8169

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1525612E-05  (-0.7296362E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5355582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7667
  4.2068  3.2030  0.3672  0.6587  0.6587  0.6544  1.6604  1.6604  1.1952  1.1952
  0.9276  0.9276  0.9457  1.0231  1.0231  1.2283  1.2283  2.8040  2.8040  1.4964
  1.4964  1.8129  1.8129  2.3056  2.3056  2.5780  2.5780  2.5288  2.4498  1.9072
  1.9072  2.0122  2.0122  2.1303  2.1303

  free energy =  -0.614739904521E+02  energy without entropy=  -0.614789452641E+02


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1578
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5767: real time    0.5767
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0267: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time    0.8189: real time    0.8189

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1122441E-05  (-0.4119393E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5355585 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7604
  4.2067  3.2018  0.3381  0.6290  0.6290  2.8347  2.8347  1.4841  1.4841  2.5715
  2.5715  2.5531  2.4479  2.2091  2.2091  2.3046  2.3046  1.9374  1.9374  0.7173
  0.7173  1.2051  1.2051  0.9467  0.9467  0.9024  1.0713  1.0713  2.1766  2.0535
  1.4625  1.4625  1.7112  1.7112  1.6619  1.6619

  free energy =  -0.614739915746E+02  energy without entropy=  -0.614789466676E+02


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5753: real time    0.5757
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7349: real time    0.7353

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.7368149E-06  (-0.1298511E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5355585 magnetization 

  free energy =  -0.614739923114E+02  energy without entropy=  -0.614789472670E+02


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




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


    CHARGE:  cpu time    0.0558: real time    0.0558
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1644: real time    0.1644
    STRESS:  cpu time    0.4419: real time    0.4419
    FORCOR:  cpu time    0.1617: real time    0.1617
    FORHAR:  cpu time    0.0419: real time    0.0419
    MIXING:  cpu time    0.0254: real time    0.0254
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.57384

 E6    (eV) :    -0.3931
 E8    (eV) :    -0.1807
 % E8        : 31.50
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4612.31298  4787.52111 -5628.64157    38.20916    -9.49691    -0.17286
  Hartree  4665.12473  4692.13190 -4609.99538     8.36411    -1.84746    -0.04967
  E(xc)    -110.56798  -110.76653  -114.80226     0.15608    -0.03622    -0.00117
  Local   -9635.28781 -9814.66591  9844.24893   -43.69597    10.47315     0.11444
  n-local    -6.50988   -17.17588   -16.34122     0.14469     0.37591    -0.04093
  augment    -1.95218    -1.89988    -1.79817     0.00107     0.00029     0.00128
  Kinetic   402.56085   445.42652   517.70351    -6.36942     0.73776     0.21975
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.39041    -0.52104    -0.00132    -0.02278     0.00303    -0.00046
  -------------------------------------------------------------------------------------
  Total     -65.32736   -10.56736    -0.24513    -3.21306     0.20955     0.07039
  in kB    -186.78727   -30.21473    -0.70089    -9.18694     0.59915     0.20125
  external pressure =      -72.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.50 kB
  total pressure  =    -72.07 kB
  Total+kin.  -186.138     -29.746      -0.323      -8.954       0.546       0.053


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.04783091 eV

  energy  without entropy=      -62.05278587  energy(sigma->0) =      -62.04906965
  enthalpy is  TOTEN    =       -62.04779594 eV   P V=        0.00003497

 d Force =-0.1847799E-02[-0.759E-02, 0.389E-02]  d Energy =-0.1814730E-02-0.331E-04
 d Force = 0.5098043E-01[ 0.343E-01, 0.677E-01]  d Ewald  = 0.5102658E-01-0.462E-04


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


    POTLOK:  cpu time    0.1556: real time    0.1556


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.047796  see above
  kinetic energy EKIN   =         0.261583
  kin. lattice  EKIN_LAT=         0.000000  (temperature  252.96 K)
  nose potential ES     =         0.000589
  nose kinetic   EPS    =         0.000060
  ---------------------------------------------------
  total energy   ETOTAL =       -61.785563 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.0353: real time    0.0353
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0383: real time    0.0383
     LOOP+:  cpu time    7.4041: real time    7.4048


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


    POTLOK:  cpu time    0.1649: real time    0.1649
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6301: real time    0.6301
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8592: real time    0.8593

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1361838E-01  (-0.9338879E-01)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5362102 magnetization 

  free energy =  -0.614876099558E+02  energy without entropy=  -0.614922443156E+02


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




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


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7460: real time    0.7460
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0283: real time    0.0283
    --------------------------------------------
      LOOP:  cpu time    0.9897: real time    0.9898

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1176357E-02  (-0.1533911E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5363015 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7274
  4.1992  3.1967  2.9491  2.7761  2.5775  2.5775  1.6086  1.6086  2.5448  2.4763
  2.2377  2.2377  2.3314  2.3314  1.9768  1.9768  2.0756  2.0756  2.0804  1.8292
  1.6340  1.6340  1.2437  1.2437  0.4137  0.6768  0.6768  0.8103  0.8103  1.3421
  0.7568  0.7568  0.8147  1.1224  1.1224  1.0088  1.0088  0.8962

  free energy =  -0.614887863123E+02  energy without entropy=  -0.614934260815E+02


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




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


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7786: real time    0.7787
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    1.0241: real time    1.0242

 eigenvalue-minimisations  :   242
 total energy-change (2. order) :-0.9924534E-04  (-0.8738637E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5362921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7037
  4.2165  3.1732  2.8937  2.8937  2.5613  2.5613  2.5252  2.5030  1.9860  1.9860
  2.3812  2.1341  2.1341  2.2188  2.2188  2.2084  1.5237  1.5237  2.0020  2.0020
  0.3998  0.6537  0.6537  0.7765  0.7765  1.2760  1.2760  1.6653  1.6653  0.9565
  0.9565  0.7337  0.7864  0.8170  1.1102  1.1102  1.1974  0.9490  1.0365

  free energy =  -0.614888855576E+02  energy without entropy=  -0.614935249821E+02


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1519: real time    0.1520
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.8345: real time    0.8419
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0272: real time    0.0272
    --------------------------------------------
      LOOP:  cpu time    1.0708: real time    1.0782

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.7413448E-05  (-0.3683167E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5362905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7644
  4.0582  3.1871  0.3918  0.7842  0.7842  0.9771  0.9771  0.7806  0.7806  0.9835
  0.9835  0.8682  0.9116  1.0652  1.0652  1.6791  1.6791  1.3521  1.8609  1.8609
  2.5500  2.5500  2.7252  2.7252  1.6746  2.6089  2.5186  2.5186  2.0429  2.0429
  2.2710  2.1989  2.1989  2.0486  2.0486

  free energy =  -0.614888929711E+02  energy without entropy=  -0.614935325102E+02


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1641: real time    0.1641
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5746: real time    0.5746
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7407: real time    0.7407

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5601498E-06  (-0.5722023E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5362905 magnetization 

  free energy =  -0.614888935312E+02  energy without entropy=  -0.614935333556E+02


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




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


    CHARGE:  cpu time    0.0556: real time    0.0556
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1625: real time    0.1625
    STRESS:  cpu time    0.4472: real time    0.4472
    FORCOR:  cpu time    0.1628: real time    0.1628
    FORHAR:  cpu time    0.0427: real time    0.0427
    MIXING:  cpu time    0.0245: real time    0.0245
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.57408

 E6    (eV) :    -0.3933
 E8    (eV) :    -0.1808
 % E8        : 31.50
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4610.57098  4789.20267 -5628.13738    39.72356   -10.69283    -0.07366
  Hartree  4665.03286  4692.37281 -4609.70961     8.66655    -2.05087    -0.02981
  E(xc)    -110.60868  -110.79450  -114.83306     0.16244    -0.04008    -0.00075
  Local   -9633.67567 -9816.13303  9843.37419   -45.38898    11.69952    -0.01089
  n-local    -6.52869   -17.19851   -16.35908     0.15643     0.41549    -0.04646
  augment    -1.95579    -1.90654    -1.80129     0.00108     0.00089     0.00148
  Kinetic   403.08852   445.39378   517.81959    -6.65597     0.84234     0.22925
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.38400    -0.51932    -0.00129    -0.02487     0.00344    -0.00074
  -------------------------------------------------------------------------------------
  Total     -65.07812   -10.20028    -0.26557    -3.35976     0.17789     0.06843
  in kB    -186.07462   -29.16514    -0.75933    -9.60639     0.50863     0.19566
  external pressure =      -72.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.51 kB
  total pressure  =    -71.49 kB
  Total+kin.  -185.382     -28.633      -0.447      -9.401       0.482       0.079


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.06297085 eV

  energy  without entropy=      -62.06761067  energy(sigma->0) =      -62.06413081
  enthalpy is  TOTEN    =       -62.06293588 eV   P V=        0.00003497

 d Force = 0.1507065E-01[ 0.841E-02, 0.217E-01]  d Energy = 0.1513994E-01-0.693E-04
 d Force =-0.4437976E+00[-0.465E+00,-0.422E+00]  d Ewald  =-0.4437510E+00-0.466E-04


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


    POTLOK:  cpu time    0.1544: real time    0.1544


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.062936  see above
  kinetic energy EKIN   =         0.276313
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.21 K)
  nose potential ES     =         0.000659
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =       -61.785913 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.0358: real time    0.0358
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0370: real time    0.0370
     LOOP+:  cpu time    5.8270: real time    5.8346


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


    POTLOK:  cpu time    0.1560: real time    0.1560
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6121: real time    0.6121
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8318: real time    0.8319

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2525428E-01  (-0.1019278E+00)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5376888 magnetization 

  free energy =  -0.615141472472E+02  energy without entropy=  -0.615185683628E+02


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




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


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7685: real time    0.7686
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    1.0103: real time    1.0103

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1237885E-02  (-0.1735550E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5378352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7531
  4.0990  3.1827  2.8279  2.8279  0.3638  0.8940  0.8940  2.5726  2.5726  2.6222
  2.5186  2.5186  1.6893  1.6893  2.3095  2.3095  2.1784  2.1784  2.1802  2.0384
  2.0384  1.8587  1.8587  1.8066  0.7412  0.7412  0.5820  1.2699  1.2699  1.3408
  0.9892  0.9892  1.1699  0.9645  0.9645  0.8906  0.9217

  free energy =  -0.615153851327E+02  energy without entropy=  -0.615198031240E+02


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




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


    POTLOK:  cpu time    0.1567: real time    0.1567
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8440: real time    0.8440
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0857: real time    1.0858

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1153273E-03  (-0.8824331E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5378136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7277
  4.0990  3.1863  0.3473  0.8609  0.8609  0.6278  0.6278  0.8247  0.8247  1.6734
  1.6734  0.8778  0.8778  0.8932  0.8932  1.1215  1.1215  1.2576  1.2576  1.1970
  1.3353  2.8191  2.8191  2.5723  2.5723  2.6636  1.8182  1.8182  1.8024  2.0446
  2.0446  2.4913  2.3950  2.3950  2.2026  2.2026  2.3233  2.2307

  free energy =  -0.615155004600E+02  energy without entropy=  -0.615199184693E+02


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1583
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8400: real time    0.8401
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    1.0851: real time    1.0852

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.1112303E-04  (-0.3829354E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5378164 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7115
  4.2065  3.2384  2.8614  2.8614  2.5462  2.5462  2.6177  2.4349  2.3772  2.3772
  2.3165  2.2237  2.2237  2.2124  2.1073  2.1073  1.6617  1.6617  0.3184  0.8750
  0.8750  1.7453  1.7453  1.8041  0.4723  0.7934  0.7934  1.0110  1.0110  1.2598
  1.2598  1.3449  1.3449  0.8691  0.8691  0.8556  0.8556  1.0319  1.0319

  free energy =  -0.615155115830E+02  energy without entropy=  -0.615199294550E+02


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1568: real time    0.1568
    SETDIJ:  cpu time    0.0018: real time    0.0019
     EDDAV:  cpu time    0.5781: real time    0.5781
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7368: real time    0.7369

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.8934912E-06  (-0.3635635E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5378164 magnetization 

  free energy =  -0.615155124765E+02  energy without entropy=  -0.615199305139E+02


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




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


    CHARGE:  cpu time    0.0558: real time    0.0558
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1635: real time    0.1635
    STRESS:  cpu time    0.4414: real time    0.4414
    FORCOR:  cpu time    0.1628: real time    0.1628
    FORHAR:  cpu time    0.0422: real time    0.0422
    MIXING:  cpu time    0.0275: real time    0.0275
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.57450

 E6    (eV) :    -0.3935
 E8    (eV) :    -0.1810
 % E8        : 31.50
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4607.75667  4792.47251 -5627.67410    40.98272   -11.77435     0.03015
  Hartree  4664.94769  4693.03766 -4609.40685     8.91744    -2.21570    -0.00926
  E(xc)    -110.67946  -110.84330  -114.88879     0.16790    -0.04325    -0.00029
  Local   -9631.12141 -9819.26248  9842.40796   -46.79124    12.75364    -0.13688
  n-local    -6.58013   -17.25666   -16.42549     0.17078     0.44741    -0.04999
  augment    -1.96309    -1.91929    -1.80710     0.00094     0.00175     0.00164
  Kinetic   403.93569   445.34004   518.12909    -6.90507     0.95441     0.23026
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.37352    -0.51645    -0.00126    -0.02719     0.00386    -0.00103
  -------------------------------------------------------------------------------------
  Total     -64.69520    -9.56562    -0.28418    -3.48372     0.12777     0.06459
  in kB    -184.97978   -27.35050    -0.81255    -9.96084     0.36532     0.18469
  external pressure =      -71.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.55 kB
  total pressure  =    -70.49 kB
  Total+kin.  -184.249     -26.671      -0.561      -9.799       0.343       0.098


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.09001237 eV

  energy  without entropy=      -62.09443041  energy(sigma->0) =      -62.09111688
  enthalpy is  TOTEN    =       -62.08997740 eV   P V=        0.00003497

 d Force = 0.2694944E-01[ 0.184E-01, 0.355E-01]  d Energy = 0.2704152E-01-0.921E-04
 d Force =-0.9188542E+00[-0.949E+00,-0.889E+00]  d Ewald  =-0.9188098E+00-0.444E-04


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


    POTLOK:  cpu time    0.1566: real time    0.1566


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.089977  see above
  kinetic energy EKIN   =         0.302780
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.80 K)
  nose potential ES     =         0.000724
  nose kinetic   EPS    =         0.000047
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786426 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.0377: real time    0.0377
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    5.8946: real time    5.8948


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


    POTLOK:  cpu time    0.1566: real time    0.1566
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6353: real time    0.6353
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8573: real time    0.8573

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2925946E-01  (-0.1142034E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5398937 magnetization 

  free energy =  -0.615447710409E+02  energy without entropy=  -0.615490869042E+02


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




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


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7920: real time    0.7920
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0247: real time    0.0247
    --------------------------------------------
      LOOP:  cpu time    1.0354: real time    1.0354

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1405277E-02  (-0.2055905E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5400950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7494
  4.1885  0.3504  0.8147  0.8147  3.0225  0.6207  0.6634  0.7256  0.7256  1.0021
  1.0021  0.9409  0.9409  1.3304  1.3304  1.6291  1.6291  2.7281  2.5832  2.5832
  2.4530  2.4530  1.9611  1.9611  2.2390  2.2390  2.3284  2.3284  2.4914  2.4458
  2.2899  2.0751  1.7711  1.7711  1.3729  1.1719

  free energy =  -0.615461763179E+02  energy without entropy=  -0.615504807710E+02


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1642: real time    0.1642
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7760: real time    0.7761
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0601: real time    0.0601
    MIXING:  cpu time    0.0266: real time    0.0266
    --------------------------------------------
      LOOP:  cpu time    1.0289: real time    1.0290

 eigenvalue-minimisations  :   234
 total energy-change (2. order) :-0.1108987E-03  (-0.9229073E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5400577 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7289
  4.2857  0.4628  0.4628  0.7871  0.7871  0.6430  0.6430  0.7288  0.7288  1.0698
  1.0698  3.0316  0.9424  1.0131  1.3257  1.3257  1.6707  1.6707  1.3004  1.3004
  1.9723  1.9723  2.7379  2.5039  2.5039  2.5627  2.5627  2.2066  2.2066  2.5186
  2.4686  2.3206  2.3206  2.2904  2.0727  1.7498  1.7498

  free energy =  -0.615462872166E+02  energy without entropy=  -0.615505902834E+02


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1565: real time    0.1566
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8722: real time    0.8725
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0271: real time    0.0272
    --------------------------------------------
      LOOP:  cpu time    1.1172: real time    1.1175

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.8872702E-05  (-0.4757203E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5400714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7112
  4.2850  3.0312  0.3031  1.7207  1.7207  0.9400  0.9400  0.9298  0.9298  0.6273
  0.6760  0.7349  0.7349  0.8257  0.8257  2.7319  2.6103  2.6103  2.5016  2.5016
  2.3907  2.3907  2.2282  2.2282  2.3188  2.3188  2.2978  1.9370  1.9370  2.0894
  1.3280  1.3280  0.9081  1.7293  1.7293  1.0949  1.2961  1.2961

  free energy =  -0.615462960893E+02  energy without entropy=  -0.615505997446E+02


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1625: real time    0.1625
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6118: real time    0.6123
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7764: real time    0.7769

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.4797923E-06  (-0.1110618E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5400714 magnetization 

  free energy =  -0.615462956095E+02  energy without entropy=  -0.615505998060E+02


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




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


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1669: real time    0.1669
    STRESS:  cpu time    0.4415: real time    0.4415
    FORCOR:  cpu time    0.1646: real time    0.1648
    FORHAR:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0283: real time    0.0283
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.57510

 E6    (eV) :    -0.3939
 E8    (eV) :    -0.1812
 % E8        : 31.50
    FORVDW:  cpu time    0.0055: real time    0.0055

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4604.04633  4797.14546 -5627.28138    41.99423   -12.71349     0.13446
  Hartree  4664.88039  4694.08824 -4609.10406     9.11736    -2.33820     0.01131
  E(xc)    -110.77702  -110.91125  -114.96698     0.17246    -0.04570     0.00019
  Local   -9627.79411 -9823.85997  9841.40400   -47.90799    13.61168    -0.25858
  n-local    -6.66131   -17.34674   -16.53750     0.18733     0.47149    -0.05140
  augment    -1.97373    -1.93775    -1.81535     0.00068     0.00284     0.00174
  Kinetic   405.05256   445.28190   518.61856    -7.11460     1.06851     0.22308
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.35905    -0.51242    -0.00122    -0.02975     0.00429    -0.00132
  -------------------------------------------------------------------------------------
  Total     -64.20359    -8.67018    -0.30157    -3.58029     0.06142     0.05947
  in kB    -183.57412   -24.79022    -0.86226   -10.23695     0.17560     0.17003
  external pressure =      -69.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.61 kB
  total pressure  =    -69.13 kB
  Total+kin.  -182.812     -23.915      -0.664     -10.132       0.140       0.111


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.12139815 eV

  energy  without entropy=      -62.12570235  energy(sigma->0) =      -62.12247420
  enthalpy is  TOTEN    =       -62.12136318 eV   P V=        0.00003497

 d Force = 0.3126091E-01[ 0.204E-01, 0.421E-01]  d Energy = 0.3138578E-01-0.125E-03
 d Force =-0.1355381E+01[-0.140E+01,-0.131E+01]  d Ewald  =-0.1355340E+01-0.417E-04


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


    POTLOK:  cpu time    0.1561: real time    0.1561


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.121363  see above
  kinetic energy EKIN   =         0.333552
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.56 K)
  nose potential ES     =         0.000789
  nose kinetic   EPS    =         0.000049
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786973 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.0370: real time    0.0370
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0415: real time    0.0415
     LOOP+:  cpu time    5.9737: real time    5.9749


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


    POTLOK:  cpu time    0.1631: real time    0.1633
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6813: real time    0.6819
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0600: real time    0.0600
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.9135: real time    0.9142

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2543994E-01  (-0.1269093E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5427252 magnetization 

  free energy =  -0.615717360332E+02  energy without entropy=  -0.615760522659E+02


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




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


    POTLOK:  cpu time    0.1638: real time    0.1640
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.8024: real time    0.8024
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    1.0547: real time    1.0549

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1538050E-02  (-0.2373098E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5429658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7493
  4.3055  0.3715  1.2926  1.2926  0.5171  0.7591  0.7591  0.7123  0.8536  0.8536
  0.8936  0.8936  1.0420  1.3575  1.3575  2.8996  1.3532  1.5258  1.5258  1.6543
  2.5799  2.5799  2.5941  2.5941  2.3811  2.3811  2.0327  2.0327  2.2581  2.2581
  2.4978  2.3337  2.2603  2.2284  1.9951

  free energy =  -0.615732740837E+02  energy without entropy=  -0.615775708876E+02


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1609: real time    0.1609
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7769: real time    0.7772
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0599: real time    0.0599
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    1.0249: real time    1.0252

 eigenvalue-minimisations  :   234
 total energy-change (2. order) :-0.1090947E-03  (-0.1006566E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5429137 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7186
  4.2850  2.8385  1.3016  1.3016  0.8936  0.8936  0.4811  0.5602  0.5602  0.6697
  0.7785  0.7785  0.7853  0.9788  0.9788  1.3424  1.3424  2.6277  2.6277  2.6002
  2.5730  2.4842  2.3207  2.3207  2.2880  2.2880  2.3460  2.2571  2.2571  2.0239
  2.0239  1.9358  1.7842  1.4157  1.4157  1.5092

  free energy =  -0.615733831783E+02  energy without entropy=  -0.615776782956E+02


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8718: real time    0.8719
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0266: real time    0.0266
    --------------------------------------------
      LOOP:  cpu time    1.1184: real time    1.1185

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.7983410E-05  (-0.5186584E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5429364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7239
  4.2971  0.3404  1.4807  1.4807  0.6355  0.6355  0.9682  0.9682  0.6872  0.6872
  0.8475  0.8475  1.4568  1.4568  0.9677  0.9677  1.0408  1.1435  2.7679  2.7679
  1.5797  1.7021  1.7021  2.6298  2.6298  2.0221  2.0221  1.9725  2.2685  2.2685
  2.4916  2.4916  2.3111  2.3111  2.3483  2.2949  2.2949

  free energy =  -0.615733911617E+02  energy without entropy=  -0.615776867062E+02


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1662: real time    0.1662
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6080: real time    0.6080
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0282: real time    0.0282
    --------------------------------------------
      LOOP:  cpu time    0.8636: real time    0.8636

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.4951496E-05  (-0.5977280E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5429362 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7383
  4.3052  0.3364  0.9436  0.9436  0.6481  0.6481  1.4356  1.4356  0.6922  0.6922
  0.8615  0.8615  0.9517  0.9517  1.0859  1.0859  1.1917  1.4995  1.4995  1.5337
  2.8401  2.7502  2.4364  2.4364  1.8595  2.0253  2.0253  2.2336  2.2336  2.0342
  2.5944  2.5944  2.5041  2.5041  2.3443  2.3443  2.3754  2.3172

  free energy =  -0.615733961132E+02  energy without entropy=  -0.615776916892E+02


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




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5867: real time    0.5868
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0601: real time    0.0601
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.8362: real time    0.8363

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3651603E-05  (-0.2717502E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5429370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7386
  4.3059  0.4413  0.4413  1.3673  1.3673  0.9422  0.9422  0.6317  0.6317  1.5102
  1.5102  0.6880  0.8362  0.8362  0.9942  0.9942  0.9432  1.1189  1.4150  1.4150
  2.8958  2.7708  1.7037  2.4385  2.4385  2.6538  2.5650  2.5650  2.2545  2.2545
  1.9999  1.9999  2.0833  2.0833  2.4152  2.3811  2.3811  2.2950  2.2950

  free energy =  -0.615733997648E+02  energy without entropy=  -0.615776954829E+02


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




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1574
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5904: real time    0.5904
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0595: real time    0.0595
    MIXING:  cpu time    0.0293: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    0.8386: real time    0.8387

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2726891E-05  (-0.1163681E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5429379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7369
  3.4541  0.3719  1.3452  1.3452  0.8494  0.8494  0.6866  0.6866  0.6777  0.7913
  0.9131  0.9131  0.9529  1.1161  1.3529  1.3529  1.6540  1.6540  1.6909  2.7461
  2.7461  2.2475  2.2475  2.0127  2.0127  2.7264  2.0444  2.3554  2.3554  2.4875
  2.4875  2.5437  2.3356  2.3356  2.4504

  free energy =  -0.615734024917E+02  energy without entropy=  -0.615776982182E+02


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




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5833: real time    0.5834
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0270: real time    0.0270
    --------------------------------------------
      LOOP:  cpu time    0.8287: real time    0.8287

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2008175E-05  (-0.5838749E-08)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5429382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7478
  3.4563  3.1883  0.4073  0.4073  1.3543  1.3543  0.6260  0.9355  0.9355  1.0040
  1.0040  0.7918  0.8725  0.8725  1.0787  1.0787  1.1554  1.5611  1.5611  1.8211
  1.8211  2.7032  2.7032  2.3259  2.3259  2.7106  2.3995  2.3995  2.4530  2.4530
  2.3288  2.3288  2.4319  1.9934  1.9934  2.0831

  free energy =  -0.615734044999E+02  energy without entropy=  -0.615777001980E+02


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




--------------------------------------- Iteration     17(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1566: real time    0.1566
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5849: real time    0.5849
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7435: real time    0.7436

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.9323035E-06  (-0.4541443E-08)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5429382 magnetization 

  free energy =  -0.615734054322E+02  energy without entropy=  -0.615777011370E+02


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




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


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1632: real time    0.1632
    STRESS:  cpu time    0.4396: real time    0.4396
    FORCOR:  cpu time    0.1637: real time    0.1637
    FORHAR:  cpu time    0.0433: real time    0.0433
    MIXING:  cpu time    0.0258: real time    0.0258
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.57587

 E6    (eV) :    -0.3944
 E8    (eV) :    -0.1815
 % E8        : 31.51
    FORVDW:  cpu time    0.0055: real time    0.0055

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4599.68806  4802.93527 -5626.98477    42.76443   -13.47392     0.23541
  Hartree  4664.85033  4695.46210 -4608.82102     9.26705    -2.41522     0.03136
  E(xc)    -110.89576  -110.99471  -115.06352     0.17606    -0.04741     0.00066
  Local   -9623.93574 -9829.62679  9840.42317   -48.74548    14.24779    -0.37201
  n-local    -6.76753   -17.46329   -16.68869     0.20524     0.48780    -0.05090
  augment    -1.98713    -1.96108    -1.82555     0.00031     0.00403     0.00178
  Kinetic   406.37257   445.23992   519.26496    -7.28252     1.17633     0.20910
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.34084    -0.50726    -0.00118    -0.03249     0.00472    -0.00161
  -------------------------------------------------------------------------------------
  Total     -63.63370    -7.53348    -0.31426    -3.64740    -0.01587     0.05378
  in kB    -181.94467   -21.54011    -0.89853   -10.42884    -0.04538     0.15377
  external pressure =      -68.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.67 kB
  total pressure  =    -67.46 kB
  Total+kin.  -181.162     -20.469      -0.743     -10.389      -0.107       0.119


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.14928030 eV

  energy  without entropy=      -62.15357601  energy(sigma->0) =      -62.15035423
  enthalpy is  TOTEN    =       -62.14924533 eV   P V=        0.00003497

 d Force = 0.2773901E-01[ 0.148E-01, 0.407E-01]  d Energy = 0.2788215E-01-0.143E-03
 d Force =-0.1728175E+01[-0.178E+01,-0.168E+01]  d Ewald  =-0.1728138E+01-0.379E-04


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


    POTLOK:  cpu time    0.1570: real time    0.1570


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.149245  see above
  kinetic energy EKIN   =         0.360923
  kin. lattice  EKIN_LAT=         0.000000  (temperature  349.03 K)
  nose potential ES     =         0.000858
  nose kinetic   EPS    =         0.000058
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787406 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.0372: real time    0.0373
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0377: real time    0.0377
     LOOP+:  cpu time    9.3693: real time    9.3708


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


    POTLOK:  cpu time    0.1603: real time    0.1603
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6301: real time    0.6301
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0598: real time    0.0598
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8586: real time    0.8586

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1579934E-01  (-0.1370608E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5460291 magnetization 

  free energy =  -0.615892038431E+02  energy without entropy=  -0.615936105112E+02


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1605
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.9368: real time    0.9379
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0611: real time    0.0613
    MIXING:  cpu time    0.0280: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    1.1886: real time    1.1901

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1561704E-02  (-0.2586903E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5462810 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7589
  3.7484  3.7484  1.3460  1.3460  0.5578  0.5578  1.0082  1.0082  0.7020  0.7020
  0.6279  0.7016  0.8271  0.9719  0.9719  1.2160  1.2160  1.1734  1.1734  1.5853
  1.5853  2.0138  2.0138  1.7983  2.3072  2.3072  2.6657  2.6657  2.0267  2.6748
  2.6748  2.5235  2.5235  2.3411  2.3411  2.5158  2.4505  2.2211

  free energy =  -0.615907655475E+02  energy without entropy=  -0.615951446978E+02


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7685: real time    0.7685
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0600: real time    0.0600
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    1.0203: real time    1.0204

 eigenvalue-minimisations  :   234
 total energy-change (2. order) :-0.1110559E-03  (-0.1075369E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5462194 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7438
  3.8495  3.8495  2.6823  2.6823  2.6582  2.6582  2.3170  2.3170  2.4658  2.4658
  2.5575  2.5008  2.3241  2.3241  1.3309  1.3309  2.1944  1.9801  1.9801  1.9647
  0.5720  0.5720  1.0092  1.0092  1.6950  1.6950  1.5163  1.5163  0.5907  0.5907
  1.1877  1.1877  1.2506  0.7017  0.8834  0.8834  0.7470  0.9834  0.9834

  free energy =  -0.615908766034E+02  energy without entropy=  -0.615952551878E+02


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8787: real time    0.8814
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    1.1254: real time    1.1280

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.8726854E-05  (-0.5319148E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5462477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7797
  3.2818  3.2818  0.7384  0.7384  0.5503  0.5503  1.2309  1.2309  0.6848  0.7439
  1.0211  1.0211  3.0666  1.0867  1.0867  1.0288  1.6037  1.6037  1.4149  1.4149
  2.7120  2.7120  1.8360  1.8360  2.7257  2.1691  2.1691  2.6360  2.4924  2.4924
  2.3835  2.3835  1.8564  2.2765  2.2293

  free energy =  -0.615908853302E+02  energy without entropy=  -0.615952640490E+02


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5689: real time    0.5689
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0253: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    0.8119: real time    0.8121

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.9817602E-05  (-0.6683330E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5462474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7979
  3.3367  3.3367  0.5545  0.5545  0.9259  0.9259  0.7428  0.7428  0.7139  1.1867
  1.1867  0.9876  0.9876  1.0436  1.0436  3.0411  1.5327  1.5327  1.6979  1.6979
  1.5192  2.7176  2.7176  1.8774  1.8774  2.7132  2.6127  2.6127  2.2946  2.2946
  2.4219  2.4219  2.1488  2.1488  2.2143  2.3612

  free energy =  -0.615908951478E+02  energy without entropy=  -0.615952739809E+02


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




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1616
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5722: real time    0.5723
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0268: real time    0.0268
    --------------------------------------------
      LOOP:  cpu time    0.8202: real time    0.8202

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3516228E-05  (-0.2756229E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5462486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7846
  3.5152  3.5152  0.5565  0.5565  0.8559  0.8559  1.2421  1.2421  0.8921  0.8921
  0.6739  0.7621  0.8542  0.9824  1.1808  1.1808  1.4887  1.4887  2.9013  2.7338
  2.7338  1.7913  1.7913  1.6969  1.6969  1.9141  1.9141  2.6121  2.6121  2.6084
  2.4107  2.4107  2.1637  2.1637  2.4357  2.4357  2.2678

  free energy =  -0.615908986641E+02  energy without entropy=  -0.615952774746E+02


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




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1684: real time    0.1685
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5806: real time    0.5809
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7510: real time    0.7514

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.7305198E-06  (-0.6508605E-08)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5462486 magnetization 

  free energy =  -0.615908993946E+02  energy without entropy=  -0.615952781495E+02


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




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


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1632: real time    0.1632
    STRESS:  cpu time    0.4447: real time    0.4449
    FORCOR:  cpu time    0.1627: real time    0.1628
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0268: real time    0.0268
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.57679

 E6    (eV) :    -0.3950
 E8    (eV) :    -0.1818
 % E8        : 31.51
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4594.99358  4809.45587 -5626.80389    43.30026   -14.01358     0.32931
  Hartree  4664.87575  4697.06645 -4608.57469     9.36722    -2.44437     0.05034
  E(xc)    -111.02834  -111.08880  -115.17255     0.17864    -0.04833     0.00110
  Local   -9619.84359 -9836.16188  9839.52576   -49.31090    14.63537    -0.47393
  n-local    -6.89210   -17.59871   -16.86902     0.22342     0.49659    -0.04887
  augment    -2.00247    -1.98803    -1.83715    -0.00015     0.00520     0.00174
  Kinetic   407.81245   445.23081   520.02971    -7.40672     1.26782     0.19025
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.31958    -0.50111    -0.00115    -0.03530     0.00512    -0.00186
  -------------------------------------------------------------------------------------
  Total     -63.02193    -6.20305    -0.32062    -3.68353    -0.09618     0.04806
  in kB    -180.19548   -17.73608    -0.91674   -10.53214    -0.27501     0.13741
  external pressure =      -66.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.71 kB
  total pressure  =    -65.57 kB
  Total+kin.  -179.402     -16.511      -0.791     -10.559      -0.365       0.125


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.16769433 eV

  energy  without entropy=      -62.17207309  energy(sigma->0) =      -62.16878902
  enthalpy is  TOTEN    =       -62.16765936 eV   P V=        0.00003497

 d Force = 0.1827233E-01[ 0.380E-02, 0.327E-01]  d Energy = 0.1841403E-01-0.142E-03
 d Force =-0.2007030E+01[-0.207E+01,-0.195E+01]  d Ewald  =-0.2006994E+01-0.356E-04


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


    POTLOK:  cpu time    0.1594: real time    0.1598


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.167659  see above
  kinetic energy EKIN   =         0.379028
  kin. lattice  EKIN_LAT=         0.000000  (temperature  366.53 K)
  nose potential ES     =         0.000933
  nose kinetic   EPS    =         0.000074
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787624 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.0359: real time    0.0359
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time    7.7284: real time    7.7339


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


    POTLOK:  cpu time    0.1583: real time    0.1583
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6308: real time    0.6310
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8551: real time    0.8552

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3609763E-02  (-0.1427355E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5495866 magnetization 

  free energy =  -0.615945084273E+02  energy without entropy=  -0.615990726068E+02


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1529: real time    0.1529
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7955: real time    0.7955
       DOS:  cpu time    0.0001: real time    0.0002
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0285: real time    0.0285
    --------------------------------------------
      LOOP:  cpu time    1.0356: real time    1.0356

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1451851E-02  (-0.2643963E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5498029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7754
  3.6098  3.6098  0.5675  0.5675  0.8390  0.8390  1.2412  1.2412  0.6183  0.7367
  0.7367  0.8163  1.0180  1.0180  0.9399  1.1140  1.1140  1.4181  1.4181  1.6207
  1.6207  1.5903  1.9134  1.9134  2.8273  2.6190  2.6190  2.6081  2.6081  2.6275
  2.6275  2.4750  2.4750  2.1587  2.1587  2.4316  2.2667  2.2667  2.3495

  free energy =  -0.615959602782E+02  energy without entropy=  -0.616004921202E+02


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1647: real time    0.1650
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7678: real time    0.7678
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0575: real time    0.0576
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.0198: real time    1.0201

 eigenvalue-minimisations  :   234
 total energy-change (2. order) :-0.1261456E-03  (-0.1181419E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5497515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7499
  3.9015  0.8274  0.8274  0.5918  0.5918  1.2653  1.2653  2.8497  2.6988  2.6988
  1.9096  1.9096  2.6866  2.5694  2.5694  2.3823  2.3823  2.4914  2.4198  2.2161
  2.2161  1.9614  1.8684  1.8684  0.9651  0.9651  1.1363  1.1363  0.7489  0.8382
  0.9385  1.0734  1.6669  1.5123  1.2982

  free energy =  -0.615960864238E+02  energy without entropy=  -0.616006175222E+02


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1630: real time    0.1630
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8664: real time    0.8664
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0549
    MIXING:  cpu time    0.0249: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    1.1111: real time    1.1114

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.9693626E-05  (-0.5545816E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5497797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7337
  3.9274  0.9657  0.9657  0.6105  0.6105  0.8892  0.8892  1.2920  1.2920  0.7503
  0.7503  0.8397  1.1340  1.1340  1.0221  1.0221  1.9278  1.9278  1.3258  1.4676
  1.6666  1.8430  1.8430  2.8419  2.7410  2.7410  2.0072  2.2832  2.2832  2.6533
  2.5842  2.5842  2.4997  2.4997  2.2829  2.3153

  free energy =  -0.615960961174E+02  energy without entropy=  -0.616006274650E+02


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1613
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5890: real time    0.5890
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7521: real time    0.7523

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.7229887E-06  (-0.4358463E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5497797 magnetization 

  free energy =  -0.615960968404E+02  energy without entropy=  -0.616006281745E+02


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




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


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0121: real time    0.0121
    FORNL :  cpu time    0.1620: real time    0.1620
    STRESS:  cpu time    0.4430: real time    0.4432
    FORCOR:  cpu time    0.1651: real time    0.1651
    FORHAR:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0262: real time    0.0262
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.57782

 E6    (eV) :    -0.3957
 E8    (eV) :    -0.1821
 % E8        : 31.52
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4590.32077  4816.23699 -5626.75083    43.61059   -14.28964     0.41252
  Hartree  4664.96816  4698.78091 -4608.37644     9.41836    -2.42379     0.06752
  E(xc)    -111.16615  -111.18771  -115.28724     0.18018    -0.04844     0.00149
  Local   -9615.84619 -9842.98087  9838.76626   -49.61291    14.74806    -0.56113
  n-local    -7.02643   -17.74354   -17.06498     0.24040     0.49789    -0.04578
  augment    -2.01867    -2.01660    -1.84938    -0.00062     0.00625     0.00166
  Kinetic   409.27520   445.26204   520.85868    -7.48452     1.33409     0.16855
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.29650    -0.49430    -0.00112    -0.03799     0.00544    -0.00205
  -------------------------------------------------------------------------------------
  Total     -62.40747    -4.76073    -0.32270    -3.68652    -0.17014     0.04277
  in kB    -178.43857   -13.61213    -0.92269   -10.54068    -0.48646     0.12230
  external pressure =      -64.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.74 kB
  total pressure  =    -63.59 kB
  Total+kin.  -177.643     -12.303      -0.811     -10.627      -0.597       0.129


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.17392121 eV

  energy  without entropy=      -62.17845254  energy(sigma->0) =      -62.17505404
  enthalpy is  TOTEN    =       -62.17388623 eV   P V=        0.00003497

 d Force = 0.6075661E-02[-0.903E-02, 0.212E-01]  d Energy = 0.6226871E-02-0.151E-03
 d Force =-0.2161415E+01[-0.223E+01,-0.210E+01]  d Ewald  =-0.2161372E+01-0.428E-04


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


    POTLOK:  cpu time    0.1585: real time    0.1585


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.173886  see above
  kinetic energy EKIN   =         0.385134
  kin. lattice  EKIN_LAT=         0.000000  (temperature  372.44 K)
  nose potential ES     =         0.001019
  nose kinetic   EPS    =         0.000095
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787637 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.0359: real time    0.0359
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    5.9215: real time    5.9226


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


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6192: real time    0.6194
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8437: real time    0.8440

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.7923161E-02  (-0.1432948E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5531240 magnetization 

  free energy =  -0.615881729567E+02  energy without entropy=  -0.615929344469E+02


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1617: real time    0.1617
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.8045: real time    0.8045
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0534: real time    1.0534

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1242262E-02  (-0.2585434E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5532830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7161
  3.9484  2.9480  2.6396  2.6396  2.6538  2.6092  2.4929  2.4929  2.5394  2.2017
  2.2017  2.3376  2.3376  2.3050  2.3050  1.8690  1.8690  0.7788  0.7788  1.8432
  1.6019  1.6019  0.5701  0.5701  1.1919  1.1919  0.7776  0.7776  0.6735  1.0156
  1.0156  0.8550  1.0266  1.0266  1.0698  1.6516  1.3381  1.4656

  free energy =  -0.615894152186E+02  energy without entropy=  -0.615941428678E+02


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1588: real time    0.1588
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7897: real time    0.7898
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0576: real time    0.0576
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    1.0373: real time    1.0374

 eigenvalue-minimisations  :   242
 total energy-change (2. order) :-0.1483933E-03  (-0.1332818E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5532395 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6997
  3.9492  2.9564  2.8172  2.6638  2.6638  2.5712  2.5712  2.2812  2.2812  2.3759
  2.3759  2.4553  2.3849  2.3849  0.8286  0.8286  2.1241  1.8154  1.8154  0.5613
  0.5613  1.8402  1.6455  1.6455  0.7251  0.7251  1.2111  1.2111  0.7496  0.7496
  1.0494  1.0494  0.8793  1.0185  1.0185  1.0862  1.6190  1.3344  1.4639

  free energy =  -0.615895636119E+02  energy without entropy=  -0.615942904397E+02


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1586
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.8828: real time    0.8829
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0571: real time    0.0571
    MIXING:  cpu time    0.0272: real time    0.0272
    --------------------------------------------
      LOOP:  cpu time    1.1278: real time    1.1279

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.6973848E-05  (-0.5276687E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5532613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7325
  3.8444  0.6902  0.6902  2.8665  2.6970  2.6970  2.5730  2.4783  2.4783  2.3921
  2.3921  2.4438  2.4278  2.2454  2.2454  0.6197  0.6197  2.1746  1.8360  1.8360
  1.4664  1.4664  1.0218  1.0218  0.7439  0.7439  0.9279  1.0192  1.0192  1.0293
  1.7192  1.7192  1.5455  1.5455  1.4019

  free energy =  -0.615895705857E+02  energy without entropy=  -0.615942976251E+02


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1624: real time    0.1624
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5750: real time    0.5750
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.8219: real time    0.8220

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.4486549E-05  (-0.5433735E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5532609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7304
  3.8335  0.6874  0.6874  0.6757  0.6757  0.7300  0.7300  1.0137  1.0137  1.4400
  1.4400  0.9132  0.9132  1.0218  1.0218  1.1604  1.4074  1.4074  1.8358  1.8358
  1.7246  1.7246  2.2327  2.2327  2.6710  2.6710  2.5445  2.5445  2.6607  2.3981
  2.3981  2.5570  2.5570  2.1862  2.4589  2.2903

  free energy =  -0.615895750723E+02  energy without entropy=  -0.615943023749E+02


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




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1570
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5837: real time    0.5841
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    0.8240: real time    0.8244

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3094307E-05  (-0.2039839E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5532615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7266
  3.8272  0.6666  0.6666  0.6709  0.6709  0.7731  0.7731  0.9758  0.9758  1.5045
  1.5045  0.9469  0.9469  0.8716  1.0946  1.0946  1.2677  1.4207  1.4207  1.7992
  1.7992  1.8033  2.7394  2.7394  2.7096  2.1991  2.1991  2.1183  2.1183  2.3882
  2.3882  2.5020  2.5020  2.5205  2.5205  2.3825  2.3825

  free energy =  -0.615895781666E+02  energy without entropy=  -0.615943055512E+02


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




--------------------------------------- Iteration     20(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1556: real time    0.1556
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5701: real time    0.5704
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.8100: real time    0.8103

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1465972E-05  (-0.1112363E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5532620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7182
  3.8958  0.5348  0.5348  0.6286  0.6286  0.9757  0.9757  0.7464  0.8596  0.8596
  1.4826  1.4826  0.9453  0.9453  1.0943  1.0943  1.2666  1.2666  1.8323  1.8323
  1.4295  2.8423  1.5794  1.7579  2.6586  2.6586  2.2406  2.2406  2.4183  2.4183
  2.4958  2.4958  2.5174  2.5174  2.2008  2.2008  2.3414  2.3973

  free energy =  -0.615895796326E+02  energy without entropy=  -0.615943070599E+02


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




--------------------------------------- Iteration     20(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1556: real time    0.1556
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5743: real time    0.5746
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7320: real time    0.7322

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3264818E-06  (-0.4208904E-08)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5532620 magnetization 

  free energy =  -0.615895799590E+02  energy without entropy=  -0.615943073433E+02


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




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


    CHARGE:  cpu time    0.0560: real time    0.0560
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1701: real time    0.1701
    STRESS:  cpu time    0.4843: real time    0.4845
    FORCOR:  cpu time    0.1697: real time    0.1697
    FORHAR:  cpu time    0.0431: real time    0.0431
    MIXING:  cpu time    0.0283: real time    0.0283
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.57891

 E6    (eV) :    -0.3964
 E8    (eV) :    -0.1825
 % E8        : 31.52
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4586.04610  4822.75679 -5626.82905    43.70667   -14.26506     0.48156
  Hartree  4665.13642  4700.47230 -4608.23784     9.42158    -2.35274     0.08209
  E(xc)    -111.29919  -111.28435  -115.39923     0.18062    -0.04772     0.00182
  Local   -9612.28544 -9849.55555  9838.19795   -49.66373    14.56435    -0.63053
  n-local    -7.16034   -17.88716   -17.26116     0.25467     0.49155    -0.04205
  augment    -2.03453    -2.04463    -1.86133    -0.00112     0.00701     0.00153
  Kinetic   410.65551   445.33215   521.69035    -7.51394     1.36849     0.14578
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.27351    -0.48742    -0.00111    -0.04028     0.00564    -0.00215
  -------------------------------------------------------------------------------------
  Total     -61.83263    -3.31552    -0.31905    -3.65553    -0.22848     0.03804
  in kB    -176.79497    -9.47990    -0.91225   -10.45208    -0.65329     0.10878
  external pressure =      -62.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.74 kB
  total pressure  =    -61.66 kB
  Total+kin.  -176.005      -8.166      -0.800     -10.582      -0.766       0.131


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.16848535 eV

  energy  without entropy=      -62.17321273  energy(sigma->0) =      -62.16966719
  enthalpy is  TOTEN    =       -62.16845037 eV   P V=        0.00003497

 d Force =-0.5598370E-02[-0.206E-01, 0.945E-02]  d Energy =-0.5435857E-02-0.163E-03
 d Force =-0.2166982E+01[-0.223E+01,-0.210E+01]  d Ewald  =-0.2166921E+01-0.607E-04


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


    POTLOK:  cpu time    0.1571: real time    0.1571


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.168450  see above
  kinetic energy EKIN   =         0.379705
  kin. lattice  EKIN_LAT=         0.000000  (temperature  367.19 K)
  nose potential ES     =         0.001116
  nose kinetic   EPS    =         0.000119
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787510 eV

  maximum distance moved by ions :      0.30E-02


 mean value of Nose-termostat <S>:     0.001 mean value of <T> :   311.931
 mean temperature <T/S>/<1/S>  :   300.820

    WAVPRE:  cpu time    0.0349: real time    0.0350
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0376: real time    0.0376
     LOOP+:  cpu time    8.4514: real time    8.4532


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


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6177: real time    0.6180
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0596: real time    0.0596
    MIXING:  cpu time    0.0091: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    0.8466: real time    0.8469

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1656229E-01  (-0.1392850E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5563416 magnetization 

  free energy =  -0.615730173439E+02  energy without entropy=  -0.615779909339E+02


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1683: real time    0.1683
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7594: real time    0.7594
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0310: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time    1.0168: real time    1.0168

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1064872E-02  (-0.2494363E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5564533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7719
  3.7567  0.6474  0.6474  0.5705  0.5705  0.8587  0.8587  0.8344  0.8344  1.0279
  1.0279  1.5064  1.5064  1.1341  1.4209  1.4209  1.5590  1.8012  1.8012  1.9415
  1.9415  2.2790  2.2790  2.7801  2.7730  2.1929  2.1929  2.4211  2.4211  2.5803
  2.5803  2.3496  2.5176  2.5176  2.4636

  free energy =  -0.615740822162E+02  energy without entropy=  -0.615790233498E+02


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1622
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.8027: real time    0.8027
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0603: real time    0.0603
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    1.0522: real time    1.0525

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1825775E-03  (-0.1598204E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5564159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7486
  3.7575  0.6601  0.6601  0.5991  0.5991  0.5973  0.9417  0.9417  0.8327  0.8327
  1.5291  1.5291  1.0428  1.0428  1.1320  1.3469  1.5297  1.5297  1.8092  1.8092
  1.8546  2.2753  2.2753  2.7707  2.7246  2.4166  2.4166  2.5414  2.5414  2.5617
  2.5617  2.4568  2.3821  2.0753  2.1862  2.1862

  free energy =  -0.615742647937E+02  energy without entropy=  -0.615792054509E+02


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1616
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8556: real time    0.8556
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    1.1027: real time    1.1028

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.6245469E-05  (-0.5628768E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5564278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7338
  3.7449  0.8014  0.8014  0.6113  0.6113  0.9617  0.9617  0.6272  0.6272  0.7511
  0.7511  1.4821  1.4821  1.0293  1.1070  1.1070  1.4618  1.6890  1.6890  1.7416
  1.7416  2.2914  2.2914  2.7078  2.7078  2.0455  2.0455  2.4124  2.4124  2.1620
  2.1620  2.5680  2.5680  2.5186  2.5186  2.4239  2.5351

  free energy =  -0.615742710392E+02  energy without entropy=  -0.615792119601E+02


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6010: real time    0.6014
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7630: real time    0.7634

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1457538E-06  (-0.7193958E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5564278 magnetization 

  free energy =  -0.615742711850E+02  energy without entropy=  -0.615792122090E+02


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




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


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.0131: real time    0.0131
    FORNL :  cpu time    0.1640: real time    0.1640
    STRESS:  cpu time    0.4408: real time    0.4410
    FORCOR:  cpu time    0.1626: real time    0.1626
    FORHAR:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0286: real time    0.0286
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.57996

 E6    (eV) :    -0.3971
 E8    (eV) :    -0.1829
 % E8        : 31.53
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4582.53002  4828.48761 -5627.03301    43.60062   -13.91562     0.53333
  Hartree  4665.37801  4702.00348 -4608.16567     9.37856    -2.23212     0.09290
  E(xc)    -111.41697  -111.37105  -115.49969     0.17997    -0.04617     0.00207
  Local   -9609.47229 -9855.35950  9837.86338   -49.47633    14.07260    -0.67892
  n-local    -7.28397   -18.01839   -17.44200     0.26482     0.47737    -0.03800
  augment    -2.04884    -2.07014    -1.87208    -0.00168     0.00742     0.00140
  Kinetic   411.85106   445.42951   522.45882    -7.49338     1.36692     0.12311
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25299    -0.48120    -0.00112    -0.04190     0.00565    -0.00215
  -------------------------------------------------------------------------------------
  Total     -61.33361    -1.99732    -0.30902    -3.58933    -0.26395     0.03374
  in kB    -175.36814    -5.71084    -0.88356   -10.26279    -0.75469     0.09646
  external pressure =      -60.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.72 kB
  total pressure  =    -59.94 kB
  Total+kin.  -174.587      -4.464      -0.755     -10.414      -0.843       0.131


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.15423364 eV

  energy  without entropy=      -62.15917466  energy(sigma->0) =      -62.15546889
  enthalpy is  TOTEN    =       -62.15419866 eV   P V=        0.00003497

 d Force =-0.1441642E-01[-0.290E-01, 0.135E-03]  d Energy =-0.1425171E-01-0.165E-03
 d Force =-0.2010845E+01[-0.207E+01,-0.195E+01]  d Ewald  =-0.2010772E+01-0.729E-04


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


    POTLOK:  cpu time    0.1631: real time    0.1631


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.154199  see above
  kinetic energy EKIN   =         0.365540
  kin. lattice  EKIN_LAT=         0.000000  (temperature  353.49 K)
  nose potential ES     =         0.001223
  nose kinetic   EPS    =         0.000143
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787293 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.0360: real time    0.0360
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0373: real time    0.0374
     LOOP+:  cpu time    5.9374: real time    5.9386


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


    POTLOK:  cpu time    0.1598: real time    0.1598
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6240: real time    0.6247
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    0.8520: real time    0.8526

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2084202E-01  (-0.1319401E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5589382 magnetization 

  free energy =  -0.615534290205E+02  energy without entropy=  -0.615586104903E+02


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7586: real time    0.7588
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0577: real time    0.0577
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    1.0058: real time    1.0060

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1006316E-02  (-0.2407483E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5590404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7208
  3.8023  0.5815  0.5815  0.8026  0.8026  0.6212  0.6212  0.6837  0.6837  1.5314
  1.5314  0.9145  0.9145  0.8918  0.9549  1.1290  1.1290  1.2879  1.6971  1.6971
  1.6010  1.7677  2.7648  2.7648  2.0653  2.0653  2.3145  2.3145  2.0396  2.4400
  2.4400  2.3511  2.3511  2.5522  2.5522  2.3648  2.5528  2.4751  2.4751

  free energy =  -0.615544353364E+02  energy without entropy=  -0.615595887353E+02


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1631: real time    0.1633
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7633: real time    0.7633
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0595: real time    0.0595
    MIXING:  cpu time    0.0293: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    1.0172: real time    1.0175

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.2021419E-03  (-0.1787524E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5589869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7302
  3.1000  0.6271  0.6271  0.5503  0.8213  0.8213  0.7430  0.7430  0.8271  0.9393
  1.1588  1.1588  1.4619  1.4619  1.6059  1.6059  1.1351  1.1351  1.7135  2.7740
  2.7740  2.3569  2.3569  2.3637  2.3637  2.0245  2.0245  2.1577  2.4604  2.4604
  2.5180  2.4561  2.4561  2.3875  2.3875

  free energy =  -0.615546374783E+02  energy without entropy=  -0.615597898325E+02


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1615
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8594: real time    0.8594
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    1.1067: real time    1.1067

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.1004989E-04  (-0.6734941E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5589948 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7161
  0.6168  0.6168  0.5459  0.5459  0.8206  0.8206  1.0892  1.0892  0.8869  0.8869
  1.0306  1.0306  1.3645  1.3645  1.1215  1.1215  1.8148  1.8148  3.1266  1.6438
  2.7869  2.7869  2.3906  2.3906  2.3429  2.3429  2.0468  2.0468  2.1920  2.5173
  2.4686  2.4686  2.4725  2.4725  2.2959  2.4073

  free energy =  -0.615546475282E+02  energy without entropy=  -0.615597997589E+02


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5739: real time    0.5743
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7352: real time    0.7356

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.9068485E-06  (-0.7998394E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5589948 magnetization 

  free energy =  -0.615546484350E+02  energy without entropy=  -0.615598009952E+02


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




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


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1653: real time    0.1654
    STRESS:  cpu time    0.4445: real time    0.4446
    FORCOR:  cpu time    0.1629: real time    0.1629
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0276: real time    0.0276
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58091

 E6    (eV) :    -0.3977
 E8    (eV) :    -0.1832
 % E8        : 31.53
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4580.07992  4832.94696 -5627.34851    43.30185   -13.23548     0.56547
  Hartree  4665.67629  4703.24454 -4608.16162     9.29195    -2.06487     0.09891
  E(xc)    -111.50995  -111.44073  -115.58039     0.17830    -0.04378     0.00225
  Local   -9607.65718 -9859.91030  9837.78875   -49.06401    13.27538    -0.70374
  n-local    -7.38648   -18.12637   -17.59168     0.26984     0.45522    -0.03390
  augment    -2.06042    -2.09099    -1.88074    -0.00227     0.00747     0.00128
  Kinetic   412.76423   445.53676   523.09688    -7.42309     1.32801     0.10135
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.23739    -0.47644    -0.00115    -0.04265     0.00545    -0.00204
  -------------------------------------------------------------------------------------
  Total     -60.94861    -0.93420    -0.29611    -3.49007    -0.27260     0.02959
  in kB    -174.26733    -2.67112    -0.84664    -9.97899    -0.77944     0.08460
  external pressure =      -59.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.69 kB
  total pressure  =    -58.58 kB
  Total+kin.  -173.496      -1.543      -0.688     -10.124      -0.813       0.126


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.13555900 eV

  energy  without entropy=      -62.14071156  energy(sigma->0) =      -62.13684714
  enthalpy is  TOTEN    =       -62.13552403 eV   P V=        0.00003497

 d Force =-0.1881938E-01[-0.325E-01,-0.515E-02]  d Energy =-0.1867464E-01-0.145E-03
 d Force =-0.1693808E+01[-0.175E+01,-0.164E+01]  d Ewald  =-0.1693752E+01-0.553E-04


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


    POTLOK:  cpu time    0.1587: real time    0.1587


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.135524  see above
  kinetic energy EKIN   =         0.347032
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.59 K)
  nose potential ES     =         0.001338
  nose kinetic   EPS    =         0.000161
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786993 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.0355: real time    0.0355
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    5.8710: real time    5.8728


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


    POTLOK:  cpu time    0.1682: real time    0.1682
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6307: real time    0.6310
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8630: real time    0.8632

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1932382E-01  (-0.1233729E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5606584 magnetization 

  free energy =  -0.615353237062E+02  energy without entropy=  -0.615406976813E+02


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7533: real time    0.7535
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0568: real time    0.0568
    MIXING:  cpu time    0.0287: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time    0.9989: real time    0.9991

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.9875506E-03  (-0.2273623E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5607843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7115
  3.2030  0.6236  0.6236  1.5770  1.5770  0.5549  0.5549  0.8217  0.8217  0.6648
  0.7422  0.7422  1.0384  1.0384  0.9993  1.1202  1.1202  1.4818  1.4818  1.7915
  1.7915  2.4005  2.4005  2.8106  2.8106  2.4300  2.4300  2.0031  2.0031  2.0836
  2.2552  2.2552  2.4471  2.4471  2.5263  2.4424  2.4424  2.4804

  free energy =  -0.615363112569E+02  energy without entropy=  -0.615416606801E+02


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




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1709: real time    0.1709
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7322: real time    0.7325
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0299: real time    0.0299
    --------------------------------------------
      LOOP:  cpu time    0.9905: real time    0.9908

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.2512133E-03  (-0.1747927E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5607263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6975
  3.2504  0.5406  0.5406  0.6853  0.6853  1.5040  1.5040  0.5792  0.5792  0.8743
  0.8743  0.7447  0.7447  0.9433  0.8764  1.1259  1.3087  1.3087  1.5407  1.5407
  1.7913  1.7913  2.8280  2.8280  2.4037  2.4037  2.4486  2.4486  2.0283  2.0283
  2.0933  2.2646  2.2646  2.5579  2.4426  2.4426  2.4566  2.4566  2.4727

  free energy =  -0.615365624701E+02  energy without entropy=  -0.615419119290E+02


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




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1673: real time    0.1673
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8558: real time    0.8558
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.1069: real time    1.1069

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.1599084E-04  (-0.7238025E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5607442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7155
  1.6084  1.6084  0.5312  0.5312  0.7822  0.7822  0.6483  0.6483  0.6924  0.6924
  0.9417  0.9850  0.9850  3.0536  1.2787  1.3706  1.6516  1.6516  2.9003  1.8433
  1.8433  1.8852  2.2345  2.2345  2.6352  2.6352  2.1274  2.1274  2.5428  2.5428
  2.5358  2.3730  2.3730  2.3837  2.3837

  free energy =  -0.615365784610E+02  energy without entropy=  -0.615419281180E+02


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




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1607
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.5722: real time    0.5722
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.8150: real time    0.8150

 eigenvalue-minimisations  :   154
 total energy-change (2. order) : 0.2083832E-05  (-0.1184599E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5607455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7335
  1.7253  1.7253  0.4405  0.6287  0.6287  0.8624  0.8624  0.6822  0.6822  0.8181
  0.9161  0.9161  1.0780  1.0780  3.1108  1.3754  1.3754  1.7225  1.7225  2.1529
  2.1529  1.9238  1.9238  2.7163  2.7163  2.6757  2.1461  2.1461  2.5524  2.5524
  2.5048  2.4005  2.4005  2.3740  2.3740  2.3432

  free energy =  -0.615365763771E+02  energy without entropy=  -0.615419263495E+02


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




--------------------------------------- Iteration     23(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1602: real time    0.1602
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5994: real time    0.5994
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7616: real time    0.7617

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.5148472E-06  (-0.1721734E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5607455 magnetization 

  free energy =  -0.615365768920E+02  energy without entropy=  -0.615419270469E+02


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




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


    CHARGE:  cpu time    0.0540: real time    0.0540
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1637: real time    0.1637
    STRESS:  cpu time    0.4528: real time    0.4528
    FORCOR:  cpu time    0.1663: real time    0.1664
    FORHAR:  cpu time    0.0442: real time    0.0442
    MIXING:  cpu time    0.0259: real time    0.0259
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58167

 E6    (eV) :    -0.3983
 E8    (eV) :    -0.1834
 % E8        : 31.53
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4578.91765  4835.74563 -5627.75384    42.81304   -12.24002     0.57652
  Hartree  4666.00495  4704.09522 -4608.22640     9.16527    -1.85612     0.09915
  E(xc)    -111.56983  -111.48714  -115.63397     0.17565    -0.04059     0.00236
  Local   -9606.99999 -9862.83477  9837.98985   -48.43772    12.19219    -0.70286
  n-local    -7.46014   -18.20286   -17.69837     0.26914     0.42524    -0.02988
  augment    -2.06827    -2.10508    -1.88652    -0.00283     0.00718     0.00116
  Kinetic   413.31923   445.63358   523.55014    -7.30513     1.25275     0.08071
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.22850    -0.47375    -0.00119    -0.04246     0.00503    -0.00183
  -------------------------------------------------------------------------------------
  Total     -60.70254    -0.24683    -0.27794    -3.36504    -0.25434     0.02532
  in kB    -173.56376    -0.70574    -0.79471    -9.62148    -0.72722     0.07239
  external pressure =      -58.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.65 kB
  total pressure  =    -57.70 kB
  Total+kin.  -172.801       0.280      -0.593      -9.733      -0.674       0.117


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.11824712 eV

  energy  without entropy=      -62.12359727  energy(sigma->0) =      -62.11958466
  enthalpy is  TOTEN    =       -62.11821214 eV   P V=        0.00003497

 d Force =-0.1738989E-01[-0.297E-01,-0.512E-02]  d Energy =-0.1731188E-01-0.780E-04
 d Force =-0.1231052E+01[-0.128E+01,-0.119E+01]  d Ewald  =-0.1231049E+01-0.251E-05


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


    POTLOK:  cpu time    0.1645: real time    0.1645


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.118212  see above
  kinetic energy EKIN   =         0.329966
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.09 K)
  nose potential ES     =         0.001458
  nose kinetic   EPS    =         0.000173
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786615 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.0355: real time    0.0355
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    6.6999: real time    6.7010


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


    POTLOK:  cpu time    0.1652: real time    0.1652
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6373: real time    0.6373
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8673: real time    0.8673

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1108798E-01  (-0.1165159E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5613666 magnetization 

  free energy =  -0.615254883977E+02  energy without entropy=  -0.615310323915E+02


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1633: real time    0.1633
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7342: real time    0.7342
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.9822: real time    0.9822

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1077289E-02  (-0.2082577E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5615704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7063
  1.6038  1.6038  0.6250  0.6250  0.5761  0.5761  0.5522  0.7921  0.7921  0.7332
  0.7332  0.9384  0.9384  0.8506  1.1013  1.2693  1.2693  3.0739  1.7132  1.7132
  2.1960  2.1960  2.0441  2.0441  2.6893  2.6893  2.7276  2.4642  2.4642  2.5629
  2.5629  2.1645  2.1645  2.3103  2.3103  2.2502  2.5044  2.4147

  free energy =  -0.615265656865E+02  energy without entropy=  -0.615320912274E+02


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1555: real time    0.1555
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7814: real time    0.7814
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    1.0245: real time    1.0245

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.1579849E-03  (-0.1651206E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5614932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6897
  0.8371  0.8371  1.6214  1.6214  0.7322  0.7322  0.6102  0.6102  0.5782  0.5782
  0.7495  0.7495  0.9280  0.9280  0.8484  1.0879  1.3152  1.3152  3.1087  1.6627
  1.6627  2.1545  2.1545  2.1450  2.1450  2.6938  2.6938  2.6963  2.4394  2.4394
  2.5729  2.5729  2.1485  2.1485  2.2924  2.2924  2.5129  2.2780  2.4025

  free energy =  -0.615267236714E+02  energy without entropy=  -0.615322487588E+02


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




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1571
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8598: real time    0.8598
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0279: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    1.1021: real time    1.1021

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.2131516E-04  (-0.5168577E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5615187 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6934
  1.2339  1.2339  0.6289  0.6289  0.5936  0.5936  0.7730  0.7730  0.7481  1.1560
  1.1560  1.1535  1.1535  1.2157  1.2157  1.5270  1.5270  1.6285  1.9706  1.9706
  2.7967  2.7967  2.3836  2.3836  1.9651  1.9651  2.5639  2.5639  2.5740  2.5740
  2.5601  2.3066  2.3066  2.3050  2.3445

  free energy =  -0.615267449866E+02  energy without entropy=  -0.615322706174E+02


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




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1718: real time    0.1719
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5960: real time    0.5961
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    0.8534: real time    0.8536

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.5768975E-05  (-0.8511148E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5615194 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7215
  3.4326  0.9530  0.9530  0.6250  0.6250  0.6340  0.6340  0.6963  0.7728  0.7728
  1.2070  1.2070  1.2017  1.2017  1.1576  1.5485  1.5485  1.9152  1.9152  1.6089
  1.6089  2.5422  2.5422  2.6962  2.6962  2.4309  2.4309  1.7089  2.5501  2.5141
  2.4619  2.4619  2.0103  2.2967  2.2066  2.2066

  free energy =  -0.615267507555E+02  energy without entropy=  -0.615322764520E+02


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




--------------------------------------- Iteration     24(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1649: real time    0.1650
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.5883: real time    0.5885
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    0.8388: real time    0.8392

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.8051107E-05  (-0.6061430E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5615175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7331
  3.4995  0.3764  0.6505  0.6505  0.5673  0.6088  1.0372  1.0372  1.3945  1.3945
  0.8228  0.8228  1.0746  1.0746  1.1100  1.1100  2.5988  2.5988  1.5989  1.5989
  1.4681  2.7053  2.7053  2.4133  2.4133  2.0660  2.0660  2.6232  1.8704  1.9602
  2.0056  2.1901  2.1901  2.5509  2.4278  2.4278  2.4151

  free energy =  -0.615267588066E+02  energy without entropy=  -0.615322844759E+02


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




--------------------------------------- Iteration     24(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1633: real time    0.1633
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5848: real time    0.5848
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7501: real time    0.7502

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.5268375E-06  (-0.2107525E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5615175 magnetization 

  free energy =  -0.615267582798E+02  energy without entropy=  -0.615322837961E+02


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




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


    CHARGE:  cpu time    0.0565: real time    0.0565
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1638: real time    0.1638
    STRESS:  cpu time    0.4389: real time    0.4389
    FORCOR:  cpu time    0.1634: real time    0.1634
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0269: real time    0.0269
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58219

 E6    (eV) :    -0.3986
 E8    (eV) :    -0.1836
 % E8        : 31.53
    FORVDW:  cpu time    0.0055: real time    0.0055

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4579.15519  4836.63067 -5628.22146    42.12747   -10.96566     0.56558
  Hartree  4666.32716  4704.49022 -4608.35821     9.00413    -1.61303     0.09239
  E(xc)    -111.59048  -111.50513  -115.65520     0.17213    -0.03668     0.00238
  Local   -9607.55306 -9863.89950  9838.46255   -47.60537    10.85939    -0.67419
  n-local    -7.49944   -18.24227   -17.75342     0.26264     0.38797    -0.02604
  augment    -2.07165    -2.11080    -1.88890    -0.00327     0.00656     0.00101
  Kinetic   413.46355   445.69985   523.77652    -7.14315     1.14407     0.06135
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.22688    -0.47335    -0.00124    -0.04139     0.00441    -0.00154
  -------------------------------------------------------------------------------------
  Total     -60.61326    -0.02795    -0.25701    -3.22680    -0.21297     0.02095
  in kB    -173.30848    -0.07991    -0.73485    -9.22624    -0.60893     0.05990
  external pressure =      -58.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.62 kB
  total pressure  =    -57.42 kB
  Total+kin.  -172.555       0.781      -0.481      -9.280      -0.445       0.103


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.10894366 eV

  energy  without entropy=      -62.11446918  energy(sigma->0) =      -62.11032504
  enthalpy is  TOTEN    =       -62.10890868 eV   P V=        0.00003497

 d Force =-0.9270381E-02[-0.199E-01, 0.135E-02]  d Energy =-0.9303458E-02 0.331E-04
 d Force =-0.6549090E+00[-0.689E+00,-0.621E+00]  d Ewald  =-0.6549635E+00 0.545E-04


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


    POTLOK:  cpu time    0.1610: real time    0.1610


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.108909  see above
  kinetic energy EKIN   =         0.320892
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.31 K)
  nose potential ES     =         0.001582
  nose kinetic   EPS    =         0.000179
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786254 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.0355: real time    0.0355
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0386: real time    0.0386
     LOOP+:  cpu time    7.5655: real time    7.5662


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


    POTLOK:  cpu time    0.1621: real time    0.1621
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6304: real time    0.6305
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0567: real time    0.0567
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8577: real time    0.8578

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2588143E-02  (-0.1145799E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5610300 magnetization 

  free energy =  -0.615293469492E+02  energy without entropy=  -0.615350334127E+02


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1669: real time    0.1669
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7420: real time    0.7420
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.9950: real time    0.9950

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1106709E-02  (-0.1937992E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5612578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7066
  3.5021  0.7727  0.7727  0.4384  0.7074  0.7074  0.5771  0.5771  1.1732  1.1732
  1.3710  1.3710  0.8692  0.8692  0.9196  0.9196  1.1183  1.1183  1.4503  1.8030
  1.8030  2.5161  2.5161  2.1456  2.1456  1.7415  2.6998  2.6998  2.0079  2.0079
  2.6312  2.4543  2.4543  2.5202  2.5202  2.3733  2.3733  2.3689  2.3689

  free energy =  -0.615304536586E+02  energy without entropy=  -0.615361285371E+02


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




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1608
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8320: real time    0.8323
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0602: real time    0.0602
    MIXING:  cpu time    0.0302: real time    0.0302
    --------------------------------------------
      LOOP:  cpu time    1.0853: real time    1.0855

 eigenvalue-minimisations  :   250
 total energy-change (2. order) :-0.1632151E-03  (-0.1420097E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5612191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6746
  0.5400  0.5400  0.9863  0.9863  1.2761  1.2761  0.5385  0.8001  0.8001  0.6850
  0.8635  0.9317  0.9317  1.8102  1.8102  1.4535  1.4535  1.4831  1.4831  2.8916
  1.5384  2.5393  2.5393  2.0695  2.0695  2.5907  2.5907  2.2741  2.2741  2.5296
  2.4917  2.4917  2.4041  2.4041  2.2650

  free energy =  -0.615306168737E+02  energy without entropy=  -0.615362922553E+02


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




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1642: real time    0.1642
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8608: real time    0.8611
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    1.1077: real time    1.1080

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.8586085E-05  (-0.4088037E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5612384 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6557
  0.6802  0.6802  1.0766  1.0766  0.4613  0.5384  0.8178  0.8178  0.6767  0.8027
  0.8027  0.8504  1.1462  1.1462  1.4733  1.4733  1.5403  1.5403  2.8823  1.9816
  1.9816  2.5898  2.5898  1.8749  1.8749  1.9143  2.5986  2.5986  2.2336  2.2336
  2.2862  2.5298  2.4747  2.4747  2.4434  2.4434

  free energy =  -0.615306254598E+02  energy without entropy=  -0.615363004351E+02


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




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5839: real time    0.5842
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.8248: real time    0.8251

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3428341E-05  (-0.7626251E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5612382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6742
  1.0506  1.0506  1.2961  1.2961  0.7190  0.7190  0.5528  0.5528  0.6898  0.6898
  0.9807  0.9807  0.9303  0.9303  1.1440  1.5345  1.5345  1.4928  1.4928  1.7562
  1.7562  2.8371  2.0471  2.0471  2.5559  2.5559  2.6440  2.6440  2.5347  2.5347
  2.2333  2.2333  2.2745  2.2745  2.4471  2.4471  2.4848

  free energy =  -0.615306288882E+02  energy without entropy=  -0.615363038339E+02


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




--------------------------------------- Iteration     25(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1623
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5733: real time    0.5736
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.8192: real time    0.8195

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2631312E-05  (-0.5840586E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5612365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6692
  0.7300  0.7300  1.0895  1.0895  0.5565  0.5565  0.6587  0.6587  0.6705  0.8519
  0.8519  1.0177  1.0177  1.9990  1.9990  1.2247  1.2247  1.4892  1.4892  1.5977
  1.5977  1.4703  2.5345  2.5345  2.8366  1.9443  2.6324  2.6324  2.6582  2.2026
  2.2026  2.5641  2.3548  2.3548  2.4545  2.4545  2.2713  2.2286

  free energy =  -0.615306315195E+02  energy without entropy=  -0.615363062291E+02


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




--------------------------------------- Iteration     25(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5799: real time    0.5801
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.8261: real time    0.8264

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1204556E-05  (-0.6336579E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5612362 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6611
  1.0909  1.0909  0.4471  0.5304  0.5304  1.0445  1.0445  1.9677  1.9677  0.6674
  0.7348  0.7348  1.0253  1.0253  0.9080  0.9080  1.2181  1.2181  1.4701  1.4701
  1.5700  1.5700  1.6293  2.5288  2.5288  1.8565  2.8232  2.1933  2.1933  2.5970
  2.5970  2.5983  2.5983  2.4787  2.4787  2.4760  2.3512  2.3512  2.2715

  free energy =  -0.615306327240E+02  energy without entropy=  -0.615363074117E+02


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




--------------------------------------- Iteration     25(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1588: real time    0.1588
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5862: real time    0.5865
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7469: real time    0.7472

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.6613168E-06  (-0.1978638E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5612362 magnetization 

  free energy =  -0.615306333853E+02  energy without entropy=  -0.615363080741E+02


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




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


    CHARGE:  cpu time    0.0562: real time    0.0562
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1624: real time    0.1624
    STRESS:  cpu time    0.4389: real time    0.4390
    FORCOR:  cpu time    0.1659: real time    0.1659
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0267: real time    0.0267
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58244

 E6    (eV) :    -0.3988
 E8    (eV) :    -0.1836
 % E8        : 31.53
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4580.78291  4835.51951 -5628.72009    41.23000    -9.46655     0.53167
  Hartree  4666.60259  4704.40518 -4608.54810     8.81306    -1.34323     0.07774
  E(xc)    -111.56997  -111.49311  -115.64189     0.16786    -0.03217     0.00232
  Local   -9609.26162 -9863.03433  9839.17820   -46.56825     9.32447    -0.61545
  n-local    -7.50191   -18.24260   -17.75311     0.25064     0.34411    -0.02230
  augment    -2.07028    -2.10739    -1.88766    -0.00347     0.00566     0.00086
  Kinetic   413.17654   445.72381   523.75437    -6.94152     1.00698     0.04312
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.23164    -0.47498    -0.00130    -0.03962     0.00366    -0.00119
  -------------------------------------------------------------------------------------
  Total     -60.69102    -0.32154    -0.23725    -3.09129    -0.15706     0.01677
  in kB    -173.53083    -0.91937    -0.67835    -8.83878    -0.44907     0.04796
  external pressure =      -58.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.62 kB
  total pressure  =    -57.76 kB
  Total+kin.  -172.786      -0.126      -0.366      -8.820      -0.160       0.087


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.11307019 eV

  energy  without entropy=      -62.11874488  energy(sigma->0) =      -62.11448886
  enthalpy is  TOTEN    =       -62.11303522 eV   P V=        0.00003497

 d Force = 0.4207315E-02[-0.531E-02, 0.137E-01]  d Energy = 0.4126534E-02 0.808E-04
 d Force =-0.1783499E-01[-0.438E-01, 0.810E-02]  d Ewald  =-0.1791467E-01 0.797E-04


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


    POTLOK:  cpu time    0.1587: real time    0.1587


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.113035  see above
  kinetic energy EKIN   =         0.324969
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.26 K)
  nose potential ES     =         0.001708
  nose kinetic   EPS    =         0.000185
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786173 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.0355: real time    0.0355
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    8.4074: real time    8.4093


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


    POTLOK:  cpu time    0.1587: real time    0.1587
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6223: real time    0.6226
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0567: real time    0.0567
    MIXING:  cpu time    0.0062: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8460: real time    0.8463

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1703910E-01  (-0.1195499E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5597348 magnetization 

  free energy =  -0.615476718240E+02  energy without entropy=  -0.615534684850E+02


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1524: real time    0.1524
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7753: real time    0.7753
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    1.0107: real time    1.0107

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1182142E-02  (-0.1974753E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5599088 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6870
  0.4875  1.5068  1.5068  0.8854  0.8854  0.5875  0.9050  0.9050  0.7711  0.7711
  0.7629  0.8723  1.0067  1.3440  1.3440  2.7880  2.7880  1.2527  2.0414  2.0414
  1.8955  1.8955  1.6093  1.6093  2.5102  2.5102  1.8284  2.6299  2.5867  2.1432
  2.1432  2.5070  2.4749  2.3239  2.3239  2.2861

  free energy =  -0.615488539661E+02  energy without entropy=  -0.615546482203E+02


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1501: real time    0.1501
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7666: real time    0.7668
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    1.0019: real time    1.0021

 eigenvalue-minimisations  :   234
 total energy-change (2. order) :-0.1218559E-03  (-0.1161505E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5599586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6632
  0.6358  0.6358  0.5560  0.5560  0.9880  0.9880  1.5135  1.5135  0.8569  0.8569
  0.7566  0.8659  0.8659  1.0063  1.2454  1.2454  1.3656  1.3656  1.9563  1.9563
  2.7812  2.7812  1.9160  1.9160  2.4992  2.4992  1.9414  1.9414  2.6211  2.5589
  2.5589  2.1690  2.1690  2.4479  2.3354  2.3354  2.3388

  free energy =  -0.615489758221E+02  energy without entropy=  -0.615547695279E+02


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




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1526: real time    0.1526
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8645: real time    0.8645
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0284: real time    0.0284
    --------------------------------------------
      LOOP:  cpu time    1.1042: real time    1.1042

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.4534078E-05  (-0.4088914E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5599544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6380
  0.5876  0.5876  0.9270  0.9270  0.5761  0.5761  0.6642  0.8800  0.8800  0.7699
  0.7699  1.3445  1.3445  1.1448  1.1448  0.9944  1.1201  1.6064  1.6064  2.0700
  2.0700  2.7916  2.7916  1.8918  1.8918  2.4735  2.4735  1.9011  1.9736  2.5988
  2.5611  2.5149  2.5149  2.1656  2.1656  2.3152  2.3152  2.3141

  free energy =  -0.615489803561E+02  energy without entropy=  -0.615547741331E+02


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




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1542: real time    0.1542
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5815: real time    0.5819
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.8209: real time    0.8212

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.1405696E-05  (-0.9546161E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5599549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6485
  2.8446  2.8446  1.8869  1.8869  1.0055  1.0055  0.9749  0.9749  0.5115  0.5734
  0.5734  0.6678  0.8839  0.8839  0.7870  0.7870  0.9656  1.2869  1.2869  1.1594
  1.1594  1.1679  1.6279  1.6279  2.5580  2.5580  2.4498  2.4498  2.1449  2.1449
  2.5643  2.5643  2.5227  2.3044  2.3044  2.3256  2.0662  2.0595  1.9024

  free energy =  -0.615489789504E+02  energy without entropy=  -0.615547725135E+02


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




--------------------------------------- Iteration     26(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5763: real time    0.5766
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.8187: real time    0.8189

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.2598224E-05  (-0.1392868E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5599540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7329
  0.4291  0.4291  1.1547  1.1547  0.5774  0.7609  0.7609  1.0676  1.0676  0.9599
  1.0123  1.1480  1.1480  1.6297  1.6297  1.2889  2.5488  2.5488  2.7879  2.7879
  1.6790  1.6790  2.1556  2.1556  2.0249  2.0249  2.5305  2.5305  2.5749  2.5749
  2.4383  2.4383  2.4308  2.2605  2.2605

  free energy =  -0.615489763522E+02  energy without entropy=  -0.615547699005E+02


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




--------------------------------------- Iteration     26(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1557: real time    0.1557
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5726: real time    0.5729
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    0.8128: real time    0.8131

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1177297E-05  (-0.4632605E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5599547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7313
  0.5443  0.5443  1.2377  1.2377  0.5733  0.8086  0.8086  0.7188  0.9421  0.9421
  1.1148  1.1148  1.1685  1.2918  1.2918  2.1090  2.1090  1.5651  1.5651  1.6927
  1.8687  2.5812  2.5812  2.1230  2.1230  2.6502  2.6502  2.6819  2.5847  2.5847
  2.5029  2.5029  2.2592  2.3081  2.4542  2.4921

  free energy =  -0.615489775295E+02  energy without entropy=  -0.615547711412E+02


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




--------------------------------------- Iteration     26(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1569
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5724: real time    0.5726
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0540
    MIXING:  cpu time    0.0269: real time    0.0269
    --------------------------------------------
      LOOP:  cpu time    0.8121: real time    0.8123

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2180096E-05  (-0.1394789E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5599557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7394
  0.5173  0.5173  0.5468  1.2138  1.2138  0.8795  0.8795  0.7864  0.7864  1.1003
  1.1003  1.0327  1.0327  1.8965  1.8965  1.2577  1.2577  1.5454  1.5454  2.8660
  2.8660  2.6504  2.6504  2.4857  2.4857  1.8107  2.1249  2.1249  1.9813  2.1333
  2.4631  2.4631  2.5620  2.5620  2.4504  2.3113  2.3592

  free energy =  -0.615489797096E+02  energy without entropy=  -0.615547733217E+02


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




--------------------------------------- Iteration     26(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1644: real time    0.1644
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.5714: real time    0.5717
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.8192: real time    0.8195

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2458454E-05  (-0.8212899E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5599568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7372
  3.1815  0.5399  0.5399  1.2660  1.2660  0.5799  0.7985  0.7985  2.0937  2.0937
  0.7442  0.8613  0.9605  1.0435  1.0435  1.1627  1.1627  1.2654  1.4835  1.4835
  1.4609  2.7170  2.7170  1.7560  2.0516  2.0516  1.9870  2.2887  2.2887  2.5264
  2.5264  2.4517  2.4517  2.3151  2.5844  2.5093  2.5093  2.4526

  free energy =  -0.615489821681E+02  energy without entropy=  -0.615547757801E+02


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




--------------------------------------- Iteration     26(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5757: real time    0.5757
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    0.8178: real time    0.8178

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1149748E-05  (-0.6978357E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5599578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7389
  3.5697  1.1245  1.1245  0.5013  0.6020  0.6020  1.0086  1.0086  0.7289  1.5847
  1.5847  1.0752  1.0752  0.8598  0.9309  0.9690  1.2103  1.2103  1.4672  1.4672
  1.2693  2.6944  2.6944  2.3709  2.3709  2.0830  2.0830  1.8788  1.9301  2.6698
  2.6698  2.5480  2.5480  2.4865  2.4865  2.4725  2.1959  2.3314  2.3314

  free energy =  -0.615489833178E+02  energy without entropy=  -0.615547769467E+02


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




--------------------------------------- Iteration     26(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1560: real time    0.1560
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5733: real time    0.5733
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7313: real time    0.7313

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2604179E-06  (-0.3766548E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5599578 magnetization 

  free energy =  -0.615489835782E+02  energy without entropy=  -0.615547772035E+02


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




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


    CHARGE:  cpu time    0.0540: real time    0.0540
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1647: real time    0.1647
    STRESS:  cpu time    0.4376: real time    0.4376
    FORCOR:  cpu time    0.1798: real time    0.1798
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0269: real time    0.0269
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58244

 E6    (eV) :    -0.3988
 E8    (eV) :    -0.1836
 % E8        : 31.53
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4583.67106  4832.51910 -5629.21704    40.10216    -7.80841     0.47294
  Hartree  4666.80840  4703.87055 -4608.78802     8.59656    -1.05458     0.05448
  E(xc)    -111.50998  -111.45210  -115.59516     0.16291    -0.02714     0.00217
  Local   -9611.98461 -9860.35439  9840.09292   -45.32453     7.64298    -0.52418
  n-local    -7.46998   -18.20611   -17.70060     0.23383     0.29473    -0.01867
  augment    -2.06438    -2.09511    -1.88301    -0.00330     0.00454     0.00072
  Kinetic   412.48180   445.70785   523.49420    -6.70407     0.84756     0.02639
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.24086    -0.47801    -0.00135    -0.03730     0.00283    -0.00080
  -------------------------------------------------------------------------------------
  Total     -60.92619    -1.10588    -0.21573    -2.97374    -0.09748     0.01305
  in kB    -174.20321    -3.16199    -0.61681    -8.50267    -0.27872     0.03730
  external pressure =      -59.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.64 kB
  total pressure  =    -58.69 kB
  Total+kin.  -173.470      -2.353      -0.244      -8.407       0.132       0.069


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.13142790 eV

  energy  without entropy=      -62.13722153  energy(sigma->0) =      -62.13287631
  enthalpy is  TOTEN    =       -62.13139293 eV   P V=        0.00003497

 d Force = 0.1845767E-01[ 0.861E-02, 0.283E-01]  d Energy = 0.1835771E-01 0.100E-03
 d Force = 0.6092783E+00[ 0.586E+00, 0.633E+00]  d Ewald  = 0.6092083E+00 0.700E-04


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


    POTLOK:  cpu time    0.1588: real time    0.1588


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.131393  see above
  kinetic energy EKIN   =         0.342843
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.54 K)
  nose potential ES     =         0.001837
  nose kinetic   EPS    =         0.000195
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786518 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.0364: real time    0.0364
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0369: real time    0.0369
     LOOP+:  cpu time   10.7529: real time   10.7549


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


    POTLOK:  cpu time    0.1566: real time    0.1566
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6191: real time    0.6193
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.8429: real time    0.8431

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2544149E-01  (-0.1303990E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5576749 magnetization 

  free energy =  -0.615744248122E+02  energy without entropy=  -0.615802969447E+02


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1582: real time    0.1582
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7959: real time    0.7961
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    1.0367: real time    1.0368

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1328734E-02  (-0.2304623E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5577421 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7528
  3.4127  1.4299  1.4299  0.5503  0.5503  0.9201  0.9201  0.7158  0.7158  1.1588
  1.1588  0.8628  1.0312  1.0312  0.9897  1.1360  1.6539  1.6539  1.4631  2.5627
  2.5627  2.7514  2.7514  1.8697  2.0757  2.0757  2.1908  2.1908  2.4958  2.4958
  2.5923  2.4764  2.4764  2.4122  2.2612  2.0763

  free energy =  -0.615757535465E+02  energy without entropy=  -0.615816322938E+02


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1632: real time    0.1632
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7905: real time    0.7906
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0322: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time    1.0446: real time    1.0447

 eigenvalue-minimisations  :   242
 total energy-change (2. order) :-0.1438173E-03  (-0.1051447E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5578523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7255
  3.4261  0.4795  0.4795  1.4259  1.4259  0.9642  0.9642  0.6808  0.6808  1.1685
  1.1685  0.8193  0.8906  1.0312  1.0312  0.9869  1.1264  1.6409  1.6409  1.4440
  2.5668  2.5668  2.7750  2.7750  1.8237  2.0732  2.0732  2.1709  2.1709  2.4578
  2.4578  2.6007  2.4576  2.4576  2.2728  2.2728  2.3954

  free energy =  -0.615758973637E+02  energy without entropy=  -0.615817766343E+02


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




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1606
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8798: real time    0.8799
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0285: real time    0.0285
    --------------------------------------------
      LOOP:  cpu time    1.1270: real time    1.1271

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.1480713E-04  (-0.4137121E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5578424 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7018
  3.4010  1.4307  1.4307  0.4796  0.4796  1.0079  1.0079  0.6317  0.7533  0.7533
  1.0567  1.0567  0.8456  0.8456  0.9588  1.1273  1.1273  1.1127  1.5627  1.5627
  1.5343  2.5881  2.5881  2.7313  2.7313  2.0175  2.0175  2.1942  2.1942  2.0443
  2.6414  2.4940  2.4940  2.3269  2.3269  2.3527  2.3527  2.4087

  free energy =  -0.615759121709E+02  energy without entropy=  -0.615817910925E+02


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




--------------------------------------- Iteration     27(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5831: real time    0.5831
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    0.8316: real time    0.8317

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1437675E-05  (-0.6771405E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5578413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7123
  3.4851  0.4691  0.4691  1.4022  1.4022  1.6059  1.6059  0.9965  0.9965  0.6526
  0.6526  1.1050  1.1050  0.8623  0.8623  0.9676  0.9676  0.9774  1.0696  1.2395
  1.2395  2.6237  2.6237  2.7204  2.7204  1.8073  2.2947  2.2947  2.0786  2.0786
  2.0374  2.6409  2.5207  2.5207  2.2476  2.2476  2.4455  2.3718  2.3718

  free energy =  -0.615759136085E+02  energy without entropy=  -0.615817925558E+02


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




--------------------------------------- Iteration     27(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1606
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5835: real time    0.5835
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7461: real time    0.7461

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.6006999E-06  (-0.3625116E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5578413 magnetization 

  free energy =  -0.615759130078E+02  energy without entropy=  -0.615817920098E+02


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




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


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0128: real time    0.0128
    FORNL :  cpu time    0.1723: real time    0.1723
    STRESS:  cpu time    0.4425: real time    0.4425
    FORCOR:  cpu time    0.1621: real time    0.1622
    FORHAR:  cpu time    0.0433: real time    0.0433
    MIXING:  cpu time    0.0272: real time    0.0272
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58226

 E6    (eV) :    -0.3987
 E8    (eV) :    -0.1836
 % E8        : 31.52
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4587.58458  4827.92026 -5629.68052    38.72965    -6.06004     0.38633
  Hartree  4666.93194  4702.95168 -4609.05753     8.35785    -0.75396     0.02173
  E(xc)    -111.41685  -111.38685  -115.52037     0.15733    -0.02170     0.00192
  Local   -9615.50538 -9856.12434  9841.13100   -43.86993     5.86974    -0.39621
  n-local    -7.40896   -18.13744   -17.60329     0.21323     0.24089    -0.01484
  augment    -2.05468    -2.07537    -1.87551    -0.00276     0.00340     0.00055
  Kinetic   411.44110   445.66948   523.02902    -6.43314     0.67332     0.01081
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25222    -0.48168    -0.00139    -0.03461     0.00199    -0.00039
  -------------------------------------------------------------------------------------
  Total     -61.29812    -2.28189    -0.19625    -2.88238    -0.04637     0.00988
  in kB    -175.26668    -6.52450    -0.56113    -8.24143    -0.13258     0.02825
  external pressure =      -60.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.68 kB
  total pressure  =    -60.10 kB
  Total+kin.  -174.550      -5.625      -0.128      -8.076       0.382       0.050


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.15817015 eV

  energy  without entropy=      -62.16404915  energy(sigma->0) =      -62.15963990
  enthalpy is  TOTEN    =       -62.15813517 eV   P V=        0.00003497

 d Force = 0.2686229E-01[ 0.151E-01, 0.387E-01]  d Energy = 0.2674225E-01 0.120E-03
 d Force = 0.1148852E+01[ 0.112E+01, 0.118E+01]  d Ewald  = 0.1148791E+01 0.612E-04


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


    POTLOK:  cpu time    0.1610: real time    0.1610


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.158135  see above
  kinetic energy EKIN   =         0.368770
  kin. lattice  EKIN_LAT=         0.000000  (temperature  356.61 K)
  nose potential ES     =         0.001971
  nose kinetic   EPS    =         0.000216
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787178 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0371: real time    0.0371
     LOOP+:  cpu time    6.7892: real time    6.7901


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


    POTLOK:  cpu time    0.1621: real time    0.1621
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6211: real time    0.6212
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0642: real time    0.0642
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8558: real time    0.8560

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2288380E-01  (-0.1432945E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5549819 magnetization 

  free energy =  -0.615987974045E+02  energy without entropy=  -0.616047118848E+02


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1614
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7774: real time    0.7775
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    1.0252: real time    1.0253

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1488159E-02  (-0.2718342E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5550286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7519
  3.6354  0.5252  0.5252  0.6943  0.6943  1.2796  1.2796  0.6471  1.3684  1.3684
  0.8856  0.8856  1.1120  1.1120  0.9416  1.0284  1.1910  1.5372  1.8663  1.8663
  1.8506  2.7546  2.7546  2.6128  2.6128  2.1946  2.1946  2.5783  2.5783  2.4882
  2.4882  2.1341  2.2099  2.3709  2.3709  2.4321

  free energy =  -0.616002855633E+02  energy without entropy=  -0.616062163365E+02


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1602: real time    0.1602
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7735: real time    0.7737
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    1.0213: real time    1.0215

 eigenvalue-minimisations  :   234
 total energy-change (2. order) :-0.1360428E-03  (-0.1367450E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5551586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7259
  3.5923  0.7439  0.7439  0.4789  0.4789  1.3356  1.3356  0.6148  1.2107  1.2107
  0.9688  0.9688  0.7833  0.8975  0.9685  1.1400  1.1400  1.2043  1.6422  1.8732
  1.8732  1.8286  2.6769  2.6769  2.7451  2.7451  2.2051  2.2051  2.4787  2.4787
  2.1440  2.5414  2.5414  2.2094  2.3777  2.3777  2.4211

  free energy =  -0.616004216061E+02  energy without entropy=  -0.616063536749E+02


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1635: real time    0.1635
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8548: real time    0.8548
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.1055: real time    1.1056

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.2371586E-04  (-0.5553885E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5551336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7036
  3.5638  0.8078  0.8078  0.4684  0.4684  1.3569  1.3569  0.5743  1.1532  1.1532
  0.7787  0.7787  0.9731  0.9731  0.9170  1.1480  1.1480  1.1107  1.1107  1.6618
  1.8639  1.8639  1.8767  2.6712  2.6712  2.7460  2.7460  2.2124  2.2124  2.1470
  2.4611  2.4611  2.5430  2.5430  2.2442  2.4243  2.3702  2.3702

  free energy =  -0.616004453219E+02  energy without entropy=  -0.616063770400E+02


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




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1627: real time    0.1627
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5854: real time    0.5854
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0297: real time    0.0297
    --------------------------------------------
      LOOP:  cpu time    0.8413: real time    0.8413

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3192210E-05  (-0.8305004E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5551325 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7191
  3.5768  0.4471  0.4471  0.8730  0.8730  0.5749  1.0917  1.0917  1.3770  1.3770
  0.8079  0.8079  0.9630  0.9630  0.9483  0.9483  1.1295  1.1295  1.1226  2.7966
  2.7966  1.9501  1.9501  1.6746  1.7484  2.6759  2.6759  2.4813  2.4813  2.0088
  2.2093  2.2093  2.1472  2.4808  2.4808  2.4418  2.4418  2.4222  2.4222

  free energy =  -0.616004485141E+02  energy without entropy=  -0.616063800123E+02


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




--------------------------------------- Iteration     28(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1621: real time    0.1621
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5816: real time    0.5816
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0298: real time    0.0298
    --------------------------------------------
      LOOP:  cpu time    0.8344: real time    0.8344

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2312522E-05  (-0.4347051E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5551320 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7405
  0.6153  0.6153  0.7302  0.7302  0.6939  0.7963  0.7963  0.8677  0.8677  1.0995
  1.0995  1.3237  1.3237  1.1951  1.1951  3.1463  1.5543  2.4047  2.4047  1.8234
  1.9194  2.4529  2.4529  2.6000  2.6000  2.6567  2.0994  2.0994  2.4191  2.4191
  2.5035  2.5035  2.2637  2.3229  2.3229

  free energy =  -0.616004508267E+02  energy without entropy=  -0.616063821122E+02


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




--------------------------------------- Iteration     28(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1641: real time    0.1641
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5872: real time    0.5872
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7532: real time    0.7532

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.9339756E-06  (-0.1572012E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5551320 magnetization 

  free energy =  -0.616004498927E+02  energy without entropy=  -0.616063813020E+02


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




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


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1624: real time    0.1624
    STRESS:  cpu time    0.4440: real time    0.4440
    FORCOR:  cpu time    0.1627: real time    0.1627
    FORHAR:  cpu time    0.0521: real time    0.0522
    MIXING:  cpu time    0.0392: real time    0.0393
    OFIELD:  cpu time    0.0001: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58194

 E6    (eV) :    -0.3985
 E8    (eV) :    -0.1834
 % E8        : 31.52
    FORVDW:  cpu time    0.0055: real time    0.0055

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4592.20978  4822.15949 -5630.08173    37.10913    -4.28401     0.26813
  Hartree  4666.98233  4701.75053 -4609.33353     8.09830    -0.44672    -0.02120
  E(xc)    -111.30009  -111.30460  -115.42559     0.15116    -0.01596     0.00155
  Local   -9619.56394 -9850.74066  9842.20467   -42.20168     4.05243    -0.22775
  n-local    -7.32709   -18.04359   -17.47285     0.19001     0.18341    -0.01064
  augment    -2.04235    -2.05060    -1.86604    -0.00193     0.00234     0.00035
  Kinetic   410.15226   445.63753   522.41636    -6.12947     0.49315    -0.00341
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26369    -0.48531    -0.00142    -0.03169     0.00117     0.00002
  -------------------------------------------------------------------------------------
  Total     -61.77044    -3.69485    -0.17777    -2.81616    -0.01418     0.00705
  in kB    -176.61714   -10.56451    -0.50828    -8.05211    -0.04053     0.02016
  external pressure =      -62.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.73 kB
  total pressure  =    -61.83 kB
  Total+kin.  -175.922      -9.543      -0.022      -7.835       0.543       0.032


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.18238822 eV

  energy  without entropy=      -62.18831963  energy(sigma->0) =      -62.18387108
  enthalpy is  TOTEN    =       -62.18235325 eV   P V=        0.00003497

 d Force = 0.2436353E-01[ 0.987E-02, 0.389E-01]  d Energy = 0.2421808E-01 0.145E-03
 d Force = 0.1536862E+01[ 0.150E+01, 0.157E+01]  d Ewald  = 0.1536778E+01 0.837E-04


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


    POTLOK:  cpu time    0.1762: real time    0.1763


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.182353  see above
  kinetic energy EKIN   =         0.392137
  kin. lattice  EKIN_LAT=         0.000000  (temperature  379.21 K)
  nose potential ES     =         0.002113
  nose kinetic   EPS    =         0.000250
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787853 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.0371: real time    0.0371
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0376: real time    0.0376
     LOOP+:  cpu time    7.6270: real time    7.6279


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


    POTLOK:  cpu time    0.1684: real time    0.1685
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6561: real time    0.6562
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.8920: real time    0.8922

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.9122245E-02  (-0.1527725E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5519455 magnetization 

  free energy =  -0.616095730714E+02  energy without entropy=  -0.616155031666E+02


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1613: real time    0.1614
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7851: real time    0.7851
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    1.0337: real time    1.0338

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1526136E-02  (-0.2991517E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5520282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7160
  0.3858  0.7482  0.7482  0.5507  0.5507  0.7355  0.7355  0.8021  0.9809  0.9809
  1.1162  1.1162  0.9082  1.0923  1.2386  1.3841  1.3841  3.0910  3.0240  2.2881
  2.2881  2.1597  2.1597  1.8881  1.8992  2.6363  2.6363  2.4901  2.4901  2.5328
  2.5034  2.5034  2.3071  2.3071  2.1975  2.1975  2.4342

  free energy =  -0.616110992072E+02  energy without entropy=  -0.616170545710E+02


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




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1705: real time    0.1706
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.7740: real time    0.7741
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.0332: real time    1.0334

 eigenvalue-minimisations  :   234
 total energy-change (2. order) :-0.1485105E-03  (-0.1586977E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5521284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6962
  0.2746  3.0996  0.7606  0.7606  0.5328  0.5328  0.7932  0.7932  0.9353  0.9353
  0.8046  0.8250  1.1995  1.1995  0.9219  1.1009  1.3230  1.3230  1.2884  3.0021
  2.2867  2.2867  2.1769  2.1769  1.9062  1.9062  2.7071  2.5336  2.5336  2.6333
  2.3170  2.3170  2.5278  2.4369  2.4369  2.4291  2.1730  2.2654

  free energy =  -0.616112477177E+02  energy without entropy=  -0.616172035467E+02


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




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8711: real time    0.8715
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0578: real time    0.0578
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    1.1212: real time    1.1216

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.1428961E-04  (-0.6812840E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5521112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6858
  0.1567  3.0919  3.0919  0.4836  0.4836  1.0503  1.0503  0.7444  0.7444  0.5877
  0.9295  0.9295  0.8088  0.8088  0.9574  0.9574  1.3611  1.3611  1.2685  1.2685
  1.4398  2.2708  2.2708  2.2203  2.2203  1.8528  2.6891  2.6891  2.5113  2.5113
  2.5255  2.3452  2.3452  2.4059  2.4059  2.4171  2.0824  2.2541  2.1556

  free energy =  -0.616112620073E+02  energy without entropy=  -0.616172179461E+02


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




--------------------------------------- Iteration     29(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1896: real time    0.1900
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6853: real time    0.6857
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.9632: real time    0.9640

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.7759439E-05  (-0.8268624E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5521100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7476
  0.3435  0.6510  0.6510  0.6287  0.7272  0.7272  1.1089  1.1089  0.8406  0.9952
  0.9952  1.0208  1.3767  1.3767  1.4293  1.4896  1.9978  1.9978  2.9344  2.8244
  2.8244  2.2330  2.2330  2.7035  2.1234  2.1234  2.5401  2.4130  2.4130  2.4558
  2.4558  2.4705  2.3257  2.3257  2.3018

  free energy =  -0.616112697667E+02  energy without entropy=  -0.616172256443E+02


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




--------------------------------------- Iteration     29(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1656: real time    0.1656
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5739: real time    0.5739
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.8238: real time    0.8239

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3243597E-05  (-0.2759915E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5521081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7454
  0.3389  0.5629  0.5629  0.7261  0.7261  1.0499  1.0499  0.7956  0.8298  0.9349
  0.9349  1.2851  1.2851  1.4626  1.4626  2.9559  2.9559  1.3894  1.4886  2.0695
  2.0695  2.8180  2.1886  2.1886  2.6482  2.5034  2.5034  2.1490  2.1490  2.5391
  2.3855  2.3855  2.4731  2.3040  2.3040  2.3585

  free energy =  -0.616112730103E+02  energy without entropy=  -0.616172286182E+02


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




--------------------------------------- Iteration     29(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1616
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5761: real time    0.5762
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.8233: real time    0.8234

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2291886E-05  (-0.1724013E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5521067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7603
  0.4774  0.4774  3.4697  0.4138  1.0651  1.0651  0.7646  0.7911  0.7911  0.9452
  0.9452  0.9023  1.1686  1.2721  1.2721  1.5641  1.5641  2.8852  2.8852  1.4900
  1.9904  1.9904  1.7483  2.1701  2.1701  2.6025  2.6025  2.4879  2.4879  2.5220
  2.3883  2.3883  2.3965  2.3460  2.2450  2.2450  2.1395

  free energy =  -0.616112753022E+02  energy without entropy=  -0.616172309095E+02


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




--------------------------------------- Iteration     29(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1616
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5835: real time    0.5836
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0600: real time    0.0600
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.8349: real time    0.8350

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2176339E-05  (-0.1120196E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5521057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7682
  3.7599  0.2899  0.6929  0.6929  0.6626  0.6998  1.0990  1.0990  1.3197  1.3197
  0.9515  0.9515  0.8584  0.9195  1.0122  1.3795  1.3795  1.2485  2.8713  2.8713
  1.4987  2.0699  2.0699  2.2929  2.2929  2.6162  2.6162  2.4931  2.4931  2.3759
  2.3759  2.5292  2.4955  2.3489  2.4105  2.1518  2.0231  1.9591

  free energy =  -0.616112774786E+02  energy without entropy=  -0.616172331874E+02


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




--------------------------------------- Iteration     29(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1736: real time    0.1736
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.5820: real time    0.5820
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.8441: real time    0.8442

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1293894E-05  (-0.8012225E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5521052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7984
  3.9863  0.2823  1.9474  1.9474  1.0093  1.0093  0.7733  0.7733  0.6967  0.6967
  0.8239  0.9591  0.9591  0.9199  1.0106  1.2471  1.2471  1.4372  1.4372  1.7635
  1.7635  2.0805  2.0805  2.8248  2.8248  2.5089  2.5089  2.0414  2.2006  2.2006
  2.1694  2.6253  2.6253  2.4807  2.4807  2.3874  2.3874  2.5291  2.4896

  free energy =  -0.616112787725E+02  energy without entropy=  -0.616172345631E+02


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




--------------------------------------- Iteration     29(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1624: real time    0.1624
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5717: real time    0.5717
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0574: real time    0.0574
    MIXING:  cpu time    0.0340: real time    0.0340
    --------------------------------------------
      LOOP:  cpu time    0.8275: real time    0.8275

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3245116E-05  (-0.2485002E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5521072 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8528
  4.0851  1.1145  1.1145  0.6347  0.7205  0.7205  0.7545  0.8450  0.9722  0.9722
  1.6830  1.6830  1.0939  1.0939  1.3247  1.3247  2.1788  2.1788  2.6592  2.6592
  2.6893  2.5544  2.5544  1.8714  2.0114  2.0114  2.0711  2.6114  2.2559  2.2559
  2.5189  2.4445  2.4445  2.3697  2.3697

  free energy =  -0.616112820176E+02  energy without entropy=  -0.616172380443E+02


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




--------------------------------------- Iteration     29(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1649: real time    0.1649
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5756: real time    0.5757
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0576: real time    0.0576
    MIXING:  cpu time    0.0255: real time    0.0255
    --------------------------------------------
      LOOP:  cpu time    0.8257: real time    0.8258

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2643740E-05  (-0.4839552E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5521097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8523
  4.1384  0.9829  0.9829  0.5775  0.5775  0.7598  1.5132  1.5132  0.8672  0.9795
  0.9795  0.9538  1.1706  1.1706  1.1489  1.5910  1.5910  2.1123  2.1123  2.0762
  2.0762  2.7474  2.6526  2.6526  2.5778  2.5778  2.0119  2.3102  2.3102  2.6121
  2.1997  2.2966  2.5269  2.4400  2.4400  2.4533

  free energy =  -0.616112846613E+02  energy without entropy=  -0.616172409024E+02


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




--------------------------------------- Iteration     29(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1644: real time    0.1644
    SETDIJ:  cpu time    0.0060: real time    0.0060
     EDDAV:  cpu time    0.5355: real time    0.5355
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.7896: real time    0.7897

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1425505E-05  (-0.1500166E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5521100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8503
  4.2038  0.5426  0.5426  0.5780  1.1521  1.1521  0.7842  0.9533  0.9533  0.8775
  0.9477  1.0568  1.2553  1.2553  1.7484  1.7484  1.4447  1.6864  2.1368  2.1368
  2.0714  2.0714  2.0424  2.8186  2.6564  2.6564  2.5057  2.5057  2.6346  2.6346
  2.2550  2.2550  2.3852  2.3852  2.4361  2.4951  2.4951

  free energy =  -0.616112860868E+02  energy without entropy=  -0.616172422357E+02


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




--------------------------------------- Iteration     29(  13)  ---------------------------------------


    POTLOK:  cpu time    0.1638: real time    0.1638
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.4918: real time    0.4918
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6575: real time    0.6576

 eigenvalue-minimisations  :   118
 total energy-change (2. order) :-0.8805200E-06  (-0.5075411E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5521100 magnetization 

  free energy =  -0.616112869673E+02  energy without entropy=  -0.616172431523E+02


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




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


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.0132: real time    0.0132
    FORNL :  cpu time    0.1635: real time    0.1635
    STRESS:  cpu time    0.4406: real time    0.4406
    FORCOR:  cpu time    0.1837: real time    0.1837
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0265: real time    0.0265
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58155

 E6    (eV) :    -0.3983
 E8    (eV) :    -0.1833
 % E8        : 31.51
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4597.18785  4815.75665 -5630.39661    35.25198    -2.52915     0.11511
  Hartree  4666.97694  4700.38220 -4609.58729     7.81801    -0.13666    -0.07462
  E(xc)    -111.17145  -111.21428  -115.32069     0.14439    -0.00999     0.00107
  Local   -9623.87231 -9844.67100  9843.21717   -40.32337     2.22764    -0.01539
  n-local    -7.23279   -17.93254   -17.32191     0.16554     0.12296    -0.00570
  augment    -2.02857    -2.02348    -1.85545    -0.00085     0.00152     0.00013
  Kinetic   408.73096   445.64195   521.72135    -5.79396     0.31629    -0.01664
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.27374    -0.48841    -0.00143    -0.02867     0.00041     0.00042
  -------------------------------------------------------------------------------------
  Total     -62.30076    -5.16655    -0.16251    -2.76695    -0.00698     0.00436
  in kB    -178.13347   -14.77245    -0.46465    -7.91139    -0.01997     0.01248
  external pressure =      -64.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.77 kB
  total pressure  =    -63.69 kB
  Total+kin.  -177.468     -13.662       0.066      -7.670       0.588       0.014


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.19283803 eV

  energy  without entropy=      -62.19879421  energy(sigma->0) =      -62.19432707
  enthalpy is  TOTEN    =       -62.19280305 eV   P V=        0.00003497

 d Force = 0.1063296E-01[-0.583E-02, 0.271E-01]  d Energy = 0.1044980E-01 0.183E-03
 d Force = 0.1739766E+01[ 0.170E+01, 0.178E+01]  d Ewald  = 0.1739635E+01 0.131E-03


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


    POTLOK:  cpu time    0.1674: real time    0.1674


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.192803  see above
  kinetic energy EKIN   =         0.402019
  kin. lattice  EKIN_LAT=         0.000000  (temperature  388.77 K)
  nose potential ES     =         0.002268
  nose kinetic   EPS    =         0.000297
  ---------------------------------------------------
  total energy   ETOTAL =       -61.788219 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0377: real time    0.0377
     LOOP+:  cpu time   12.6530: real time   12.6553


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


    POTLOK:  cpu time    0.1645: real time    0.1645
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6475: real time    0.6478
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    0.8824: real time    0.8826

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1120906E-01  (-0.1543291E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5488588 magnetization 

  free energy =  -0.616000770261E+02  energy without entropy=  -0.616060070427E+02


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1616
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7735: real time    0.7736
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    1.0213: real time    1.0214

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1462330E-02  (-0.3018510E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5489902 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8201
  4.2315  0.5233  0.5233  0.9079  0.9079  0.9740  0.9740  0.8416  0.8416  0.7800
  0.8658  0.8658  1.0055  1.1816  1.1816  1.9185  1.9185  1.4346  1.4346  2.8596
  2.7890  2.7890  1.8687  1.8687  2.0320  2.0320  2.3081  2.3081  2.1241  2.6302
  2.5241  2.5241  2.4691  2.4691  2.3402  2.3402  2.4817  2.4817  2.4315

  free energy =  -0.616015393565E+02  energy without entropy=  -0.616075019306E+02


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1619
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7913: real time    0.7914
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.0385: real time    1.0387

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1907732E-03  (-0.1722413E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5490557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8665
  3.9118  0.3898  0.7804  0.7804  0.7771  0.8059  0.9614  0.9614  1.1871  1.1871
  1.0118  1.1382  1.2878  1.2878  1.7541  1.7541  3.1175  1.6279  2.0963  2.0963
  2.7090  2.5392  2.5392  2.0835  2.0835  2.1728  2.5086  2.5086  2.5522  2.5522
  2.4672  2.4672  2.3893  2.3893  2.4513

  free energy =  -0.616017301297E+02  energy without entropy=  -0.616076929937E+02


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




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8633: real time    0.8634
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0253: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    1.1049: real time    1.1049

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.9682465E-05  (-0.7278499E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5490435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8495
  3.9494  3.1115  0.4442  1.2340  1.2340  0.5558  1.8268  1.8268  1.0734  1.0734
  0.8829  0.8829  0.8390  0.9113  0.9113  1.0348  1.3627  1.3627  1.5490  2.0640
  2.0640  1.8822  2.4586  2.4586  2.1887  2.1887  2.6810  2.5889  2.5889  2.5876
  2.5876  2.3401  2.4375  2.4375  2.5032  2.4595

  free energy =  -0.616017398122E+02  energy without entropy=  -0.616077025032E+02


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




--------------------------------------- Iteration     30(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6245: real time    0.6245
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7857: real time    0.7857

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.4940598E-06  (-0.7335101E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5490435 magnetization 

  free energy =  -0.616017393181E+02  energy without entropy=  -0.616077018765E+02


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




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


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1660: real time    0.1660
    STRESS:  cpu time    0.4390: real time    0.4391
    FORCOR:  cpu time    0.1640: real time    0.1640
    FORHAR:  cpu time    0.0422: real time    0.0422
    MIXING:  cpu time    0.0260: real time    0.0260
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58115

 E6    (eV) :    -0.3980
 E8    (eV) :    -0.1831
 % E8        : 31.51
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4602.14992  4809.24562 -5630.60701    33.18432    -0.82672    -0.07415
  Hartree  4666.93369  4698.96628 -4609.79299     7.51641     0.17351    -0.13848
  E(xc)    -111.04261  -111.12450  -115.21561     0.13702    -0.00387     0.00046
  Local   -9628.13102 -9838.41369  9844.08106   -38.24739     0.41993     0.24195
  n-local    -7.13413   -17.81212   -17.16260     0.14108     0.06015     0.00019
  augment    -2.01455    -1.99671    -1.84476     0.00033     0.00100    -0.00011
  Kinetic   407.29773   445.69907   521.00710    -5.42815     0.15075    -0.02882
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.28147    -0.49073    -0.00144    -0.02568    -0.00030     0.00080
  -------------------------------------------------------------------------------------
  Total     -62.84009    -6.54443    -0.15389    -2.72206    -0.02556     0.00184
  in kB    -179.67554   -18.71217    -0.44001    -7.78304    -0.07308     0.00527
  external pressure =      -66.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.77 kB
  total pressure  =    -65.51 kB
  Total+kin.  -179.045     -17.596       0.123      -7.548       0.511      -0.004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.18289039 eV

  energy  without entropy=      -62.18885295  energy(sigma->0) =      -62.18438103
  enthalpy is  TOTEN    =       -62.18285541 eV   P V=        0.00003497

 d Force =-0.9736208E-02[-0.265E-01, 0.698E-02]  d Energy =-0.9947638E-02 0.211E-03
 d Force = 0.1759547E+01[ 0.172E+01, 0.180E+01]  d Ewald  = 0.1759378E+01 0.169E-03


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


    POTLOK:  cpu time    0.1619: real time    0.1619


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.182855  see above
  kinetic energy EKIN   =         0.391955
  kin. lattice  EKIN_LAT=         0.000000  (temperature  379.04 K)
  nose potential ES     =         0.002435
  nose kinetic   EPS    =         0.000347
  ---------------------------------------------------
  total energy   ETOTAL =       -61.788118 eV

  maximum distance moved by ions :      0.22E-02


 mean value of Nose-termostat <S>:     0.003 mean value of <T> :   346.792
 mean temperature <T/S>/<1/S>  :   343.378

    WAVPRE:  cpu time    0.0351: real time    0.0351
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0382: real time    0.0382
     LOOP+:  cpu time    5.9818: real time    5.9823


--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6229: real time    0.6229
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8466: real time    0.8466

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.3103126E-01  (-0.1464813E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5459580 magnetization 

  free energy =  -0.615707085517E+02  energy without entropy=  -0.615766365491E+02


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7701: real time    0.7701
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0601: real time    0.0601
    MIXING:  cpu time    0.0310: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time    1.0222: real time    1.0222

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1314777E-02  (-0.2776152E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5461205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8205
  4.2455  0.5016  0.5016  1.0304  1.0304  0.8626  0.8626  1.0720  1.0720  0.7517
  1.1865  1.1865  0.8071  0.8847  1.0649  1.8782  1.8782  1.4294  2.9713  1.6320
  1.9840  1.9840  1.9065  1.9065  2.3668  2.3668  2.7079  2.3181  2.3181  2.2716
  2.6159  2.6159  2.4841  2.4841  2.5159  2.5159  2.4687  2.5005

  free energy =  -0.615720233290E+02  energy without entropy=  -0.615779879313E+02


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




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.8387: real time    0.8387
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0574: real time    0.0574
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    1.0861: real time    1.0861

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.2110381E-03  (-0.1823429E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5461643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8120
  4.3166  0.3413  0.8179  0.8179  0.8488  0.8488  1.0907  1.0907  0.9843  0.9843
  0.7841  0.7841  1.8970  1.8970  0.8721  1.0828  1.2073  1.2073  1.4322  2.9576
  1.6937  2.3588  2.3588  2.0233  2.0233  1.9376  2.0922  2.6666  2.6666  2.6770
  2.3589  2.3589  2.5595  2.5595  2.4030  2.4030  2.2956  2.5005  2.4694

  free energy =  -0.615722343670E+02  energy without entropy=  -0.615781986465E+02


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




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1527: real time    0.1527
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8405: real time    0.8406
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0806: real time    1.0808

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.1033585E-04  (-0.6741963E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5461629 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8731
  0.3737  0.6541  0.8250  0.8250  0.9500  0.9500  0.9612  1.0292  1.0292  1.2366
  1.2366  1.3857  1.4648  1.4648  3.0475  3.0475  2.7272  2.7272  2.0024  2.0024
  2.1205  2.1205  2.6776  2.0916  2.3981  2.3981  2.2403  2.2403  2.4783  2.4783
  2.5382  2.5382  2.4173  2.4173  2.4623

  free energy =  -0.615722447029E+02  energy without entropy=  -0.615782090337E+02


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




--------------------------------------- Iteration     31(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1553: real time    0.1553
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6348: real time    0.6348
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7921: real time    0.7921

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.9321507E-06  (-0.9170982E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5461629 magnetization 

  free energy =  -0.615722456350E+02  energy without entropy=  -0.615782096013E+02


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




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


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1630: real time    0.1631
    STRESS:  cpu time    0.4386: real time    0.4386
    FORCOR:  cpu time    0.1646: real time    0.1647
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0244: real time    0.0244
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58079

 E6    (eV) :    -0.3978
 E8    (eV) :    -0.1830
 % E8        : 31.50
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4606.74701  4803.11764 -5630.70146    30.94407     0.80916    -0.29821
  Hartree  4666.86769  4697.61870 -4609.93379     7.19348     0.48169    -0.21204
  E(xc)    -110.92362  -111.04238  -115.11851     0.12908     0.00237    -0.00027
  Local   -9632.05172 -9832.45546  9844.73453   -35.99674    -1.35660     0.54193
  n-local    -7.03873   -17.69030   -17.00569     0.11781    -0.00460     0.00705
  augment    -2.00138    -1.97256    -1.83477     0.00155     0.00079    -0.00033
  Kinetic   405.96651   445.80754   520.32987    -5.03635     0.00294    -0.03956
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.28642    -0.49217    -0.00143    -0.02283    -0.00097     0.00118
  -------------------------------------------------------------------------------------
  Total     -63.33832    -7.72665    -0.14889    -2.66992    -0.06523    -0.00025
  in kB    -181.10010   -22.09242    -0.42572    -7.63397    -0.18650    -0.00071
  external pressure =      -67.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.73 kB
  total pressure  =    -67.14 kB
  Total+kin.  -180.510     -21.072       0.155      -7.434       0.329      -0.020


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.15303065 eV

  energy  without entropy=      -62.15899462  energy(sigma->0) =      -62.15452164
  enthalpy is  TOTEN    =       -62.15299568 eV   P V=        0.00003497

 d Force =-0.2967080E-01[-0.448E-01,-0.145E-01]  d Energy =-0.2985974E-01 0.189E-03
 d Force = 0.1625503E+01[ 0.159E+01, 0.167E+01]  d Ewald  = 0.1625333E+01 0.170E-03


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


    POTLOK:  cpu time    0.1562: real time    0.1562


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.152996  see above
  kinetic energy EKIN   =         0.362366
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.42 K)
  nose potential ES     =         0.002614
  nose kinetic   EPS    =         0.000389
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787626 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.0353: real time    0.0353
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    5.9681: real time    5.9686


--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1568: real time    0.1568
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6328: real time    0.6329
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8571: real time    0.8572

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.4400124E-01  (-0.1310047E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5434339 magnetization 

  free energy =  -0.615282434599E+02  energy without entropy=  -0.615341832030E+02


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7591: real time    0.7592
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0286: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time    1.0087: real time    1.0088

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1198174E-02  (-0.2377441E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5436100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8351
  3.6835  0.3385  0.4059  0.8622  0.8622  0.9416  0.9416  0.7045  0.9549  0.9549
  0.9522  1.0046  1.2448  1.2448  1.5138  1.5138  2.9778  2.0124  2.0124  2.5145
  2.5145  1.9431  1.9858  2.1615  2.1615  2.6857  2.3026  2.3026  2.5201  2.5201
  2.5569  2.3684  2.3684  2.4687  2.4687  2.4464  2.4820

  free energy =  -0.615294416338E+02  energy without entropy=  -0.615354179594E+02


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1571
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8203: real time    0.8205
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.0664: real time    1.0666

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1761455E-03  (-0.1584038E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5436348 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8204
  3.6125  0.3855  0.3855  1.0069  1.0069  0.6893  0.6893  0.9350  0.9350  0.9397
  0.9397  0.9614  1.0647  1.2704  1.2704  3.1138  1.5128  1.5128  2.0315  2.0315
  2.5043  2.5043  1.9947  1.9947  2.1538  2.1538  2.7035  2.3270  2.3270  2.4956
  2.4956  2.5414  2.5414  2.5302  2.4860  2.4350  2.3455  2.3455

  free energy =  -0.615296177793E+02  energy without entropy=  -0.615355940155E+02


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




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1571
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8445: real time    0.8446
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0300: real time    0.0300
    --------------------------------------------
      LOOP:  cpu time    1.0922: real time    1.0924

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.7314332E-05  (-0.5807631E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5436305 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8176
  3.6818  0.4784  0.4784  0.9373  0.9373  0.8031  0.8031  0.7406  0.7406  0.9031
  0.9031  0.9752  1.2278  1.2278  1.3312  1.5047  1.5047  2.9796  2.0347  2.0347
  1.8065  2.3199  2.3199  1.9749  1.9749  2.1899  2.1899  2.6715  2.4432  2.4432
  2.5223  2.5223  2.3029  2.5281  2.5281  2.5580  2.4447  2.4447  2.4759

  free energy =  -0.615296250937E+02  energy without entropy=  -0.615356007217E+02


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




--------------------------------------- Iteration     32(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1577
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6660: real time    0.6664
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.8256: real time    0.8261

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3624268E-06  (-0.8386777E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5436305 magnetization 

  free energy =  -0.615296254561E+02  energy without entropy=  -0.615356008928E+02


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




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


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.0128: real time    0.0128
    FORNL :  cpu time    0.1707: real time    0.1707
    STRESS:  cpu time    0.4954: real time    0.4957
    FORCOR:  cpu time    0.1617: real time    0.1617
    FORHAR:  cpu time    0.0421: real time    0.0421
    MIXING:  cpu time    0.0266: real time    0.0266
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58049

 E6    (eV) :    -0.3976
 E8    (eV) :    -0.1828
 % E8        : 31.50
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4610.67202  4797.78773 -5630.67548    28.57641     2.37795    -0.55257
  Hartree  4666.78112  4696.43702 -4609.99851     6.85058     0.78591    -0.29380
  E(xc)    -110.82226  -110.97292  -115.03567     0.12061     0.00863    -0.00111
  Local   -9635.36680 -9827.22482  9845.13662   -33.60415    -3.09454     0.87811
  n-local    -6.95214   -17.57461   -16.85904     0.09678    -0.07053     0.01461
  augment    -1.98988    -1.95227    -1.82617     0.00272     0.00076    -0.00054
  Kinetic   404.83034   445.95027   519.72863    -4.62564    -0.12495    -0.04781
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.28842    -0.49275    -0.00141    -0.02025    -0.00160     0.00155
  -------------------------------------------------------------------------------------
  Total     -63.75368    -8.66001    -0.14867    -2.60296    -0.11837    -0.00156
  in kB    -182.28772   -24.76113    -0.42508    -7.44250    -0.33845    -0.00447
  external pressure =      -69.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.66 kB
  total pressure  =    -68.50 kB
  Total+kin.  -181.740     -23.917       0.158      -7.299       0.070      -0.032


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.11011764 eV

  energy  without entropy=      -62.11609308  energy(sigma->0) =      -62.11161150
  enthalpy is  TOTEN    =       -62.11008267 eV   P V=        0.00003497

 d Force =-0.4277482E-01[-0.551E-01,-0.305E-01]  d Energy =-0.4291301E-01 0.138E-03
 d Force = 0.1379053E+01[ 0.135E+01, 0.141E+01]  d Ewald  = 0.1378920E+01 0.133E-03


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


    POTLOK:  cpu time    0.1596: real time    0.1596


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.110083  see above
  kinetic energy EKIN   =         0.319937
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.39 K)
  nose potential ES     =         0.002801
  nose kinetic   EPS    =         0.000410
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786934 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.0356: real time    0.0356
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0378: real time    0.0378
     LOOP+:  cpu time    6.0611: real time    6.0623


--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1592
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6264: real time    0.6264
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8500: real time    0.8501

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.4659619E-01  (-0.1119123E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5414068 magnetization 

  free energy =  -0.614830289070E+02  energy without entropy=  -0.614890074013E+02


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1642: real time    0.1642
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7538: real time    0.7540
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0254: real time    0.0254
    --------------------------------------------
      LOOP:  cpu time    1.0014: real time    1.0016

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1083165E-02  (-0.1932195E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5415587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7665
  0.6929  0.6929  0.6014  0.6014  0.8545  0.8545  1.0819  1.0819  0.8831  1.1188
  1.1188  1.1089  2.7529  2.7529  1.4963  1.4963  2.0256  2.0256  1.5143  1.6512
  1.6512  2.7858  2.0995  2.0995  1.9610  2.0999  2.3054  2.3054  2.4682  2.4682
  2.5808  2.5808  2.4283  2.4283  2.4626  2.4626

  free energy =  -0.614841120717E+02  energy without entropy=  -0.614901235644E+02


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




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1606
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8116: real time    0.8118
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0267: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time    1.0565: real time    1.0567

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1339090E-03  (-0.1243931E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5415633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7482
  0.5135  1.1897  1.1897  0.8391  0.8391  0.7931  0.7931  0.7393  0.7393  0.8732
  1.0610  1.0610  1.0894  2.8323  2.8323  2.8414  1.4868  1.4868  1.4974  1.6324
  1.6324  2.0011  2.0011  1.8029  2.1475  2.1475  2.3111  2.3111  2.4984  2.4984
  2.5948  2.5719  2.4629  2.4629  2.3846  2.3846  2.1422

  free energy =  -0.614842459807E+02  energy without entropy=  -0.614902565415E+02


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




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1597: real time    0.1597
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8569: real time    0.8571
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.1016: real time    1.1018

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.7429590E-05  (-0.4786484E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5415624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7343
  0.5500  0.5500  0.4760  0.9705  0.9705  0.8726  0.8726  1.3751  1.3751  0.8582
  0.8582  0.8084  0.9905  1.1881  1.4696  1.4696  1.6039  1.6039  1.5733  2.0552
  2.0552  2.8942  2.7873  2.7873  1.7859  2.1957  2.1957  2.1353  2.3209  2.3209
  2.6616  2.3176  2.4281  2.4281  2.5036  2.5036  2.5451  2.5451

  free energy =  -0.614842534103E+02  energy without entropy=  -0.614902636721E+02


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




--------------------------------------- Iteration     33(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6085: real time    0.6086
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7704: real time    0.7704

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.2467616E-06  (-0.5805960E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5415624 magnetization 

  free energy =  -0.614842536571E+02  energy without entropy=  -0.614902636754E+02


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




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


    CHARGE:  cpu time    0.0563: real time    0.0563
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1650: real time    0.1650
    STRESS:  cpu time    0.4409: real time    0.4410
    FORCOR:  cpu time    0.1648: real time    0.1648
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0296: real time    0.0296
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58031

 E6    (eV) :    -0.3975
 E8    (eV) :    -0.1828
 % E8        : 31.49
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4613.67341  4793.58267 -5630.53156    26.12927     3.88769    -0.83001
  Hartree  4666.66494  4695.49934 -4609.98122     6.48975     1.08394    -0.38161
  E(xc)    -110.74432  -110.91954  -114.97157     0.11170     0.01485    -0.00204
  Local   -9637.84252 -9823.07776  9845.26760   -31.10730    -4.78897     1.24065
  n-local    -6.87894   -17.47183   -16.72881     0.07866    -0.13647     0.02230
  augment    -1.98060    -1.93636    -1.81937     0.00373     0.00087    -0.00074
  Kinetic   403.96080   446.09882   519.22872    -4.20435    -0.23560    -0.05204
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.28743    -0.49253    -0.00138    -0.01807    -0.00222     0.00194
  -------------------------------------------------------------------------------------
  Total     -64.05230    -9.33483    -0.15524    -2.51662    -0.17592    -0.00153
  in kB    -183.14155   -26.69061    -0.44387    -7.19564    -0.50299    -0.00438
  external pressure =      -70.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.57 kB
  total pressure  =    -69.52 kB
  Total+kin.  -182.638     -26.053       0.126      -7.120      -0.225      -0.039


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.06456134 eV

  energy  without entropy=      -62.07057136  energy(sigma->0) =      -62.06606385
  enthalpy is  TOTEN    =       -62.06452637 eV   P V=        0.00003497

 d Force =-0.4546288E-01[-0.546E-01,-0.363E-01]  d Energy =-0.4555630E-01 0.934E-04
 d Force = 0.1059816E+01[ 0.104E+01, 0.108E+01]  d Ewald  = 0.1059738E+01 0.780E-04


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


    POTLOK:  cpu time    0.1636: real time    0.1636


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.064526  see above
  kinetic energy EKIN   =         0.274891
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.83 K)
  nose potential ES     =         0.002990
  nose kinetic   EPS    =         0.000404
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786242 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.0359: real time    0.0359
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0366: real time    0.0367
     LOOP+:  cpu time    5.9350: real time    5.9358


--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1601
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6178: real time    0.6179
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8419: real time    0.8420

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.3865535E-01  (-0.9399020E-01)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5399349 magnetization 

  free energy =  -0.614455980570E+02  energy without entropy=  -0.614516478987E+02


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1636: real time    0.1636
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7371: real time    0.7371
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0574: real time    0.0574
    MIXING:  cpu time    0.0271: real time    0.0271
    --------------------------------------------
      LOOP:  cpu time    0.9872: real time    0.9872

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.9671570E-03  (-0.1540289E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5400366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7587
  3.1107  0.4996  0.4996  1.0638  1.0638  0.7727  0.7727  1.1033  1.1033  0.8411
  0.8411  0.8983  1.7457  1.7457  1.1710  1.1710  1.3103  1.5955  1.9933  1.9933
  2.7528  2.7528  2.4761  2.4761  2.2681  2.2681  2.0893  2.1765  2.1765  2.4407
  2.4407  2.5931  2.3381  2.5366  2.4751

  free energy =  -0.614465652140E+02  energy without entropy=  -0.614526395709E+02


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




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1686: real time    0.1686
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8231: real time    0.8232
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    1.0774: real time    1.0774

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1205006E-03  (-0.1041619E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5400362 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7447
  3.1157  1.0686  1.0686  0.5414  0.5414  0.7239  0.7239  0.7749  0.7749  1.7583
  1.7583  1.1435  1.1435  0.8852  1.0715  1.1720  1.3138  1.3138  1.5930  2.7524
  2.7524  2.0224  2.0224  2.4398  2.4398  2.6310  2.0899  2.0899  2.4505  2.4505
  2.2963  2.2963  2.5409  2.4651  2.2431  2.3392

  free energy =  -0.614466857146E+02  energy without entropy=  -0.614527601574E+02


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




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1674: real time    0.1674
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8235: real time    0.8238
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    1.0777: real time    1.0780

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.5387604E-05  (-0.3788384E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5400395 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7366
  3.1175  0.4529  0.4529  1.1778  1.1778  0.5841  1.0943  1.0943  0.7595  0.7595
  0.8787  0.9465  1.1536  1.1536  1.8618  1.8618  1.2610  1.2610  1.3348  1.6172
  2.7633  2.7633  2.3944  2.3944  2.1163  2.1163  2.0498  2.0498  2.0756  2.6359
  2.3046  2.3046  2.4639  2.4639  2.3623  2.5258  2.4710

  free energy =  -0.614466911022E+02  energy without entropy=  -0.614527657970E+02


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




--------------------------------------- Iteration     34(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1621: real time    0.1621
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6275: real time    0.6275
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0580: real time    0.0580
    MIXING:  cpu time    0.0302: real time    0.0302
    --------------------------------------------
      LOOP:  cpu time    0.8798: real time    0.8798

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2079971E-05  (-0.7455027E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5400400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7504
  0.5444  0.5444  1.0637  1.0637  1.1222  1.1222  0.7398  0.7398  0.7475  0.8480
  0.8480  3.0052  2.9572  2.9572  1.0510  1.1996  1.1996  1.5317  1.5317  1.3258
  1.3258  1.7761  1.7761  2.3381  2.3381  2.4476  2.4476  2.7154  2.1036  2.1036
  2.0551  2.4749  2.4749  2.5333  2.5333  2.3005  2.3005  2.3273

  free energy =  -0.614466931822E+02  energy without entropy=  -0.614527679315E+02


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




--------------------------------------- Iteration     34(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1648: real time    0.1648
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5877: real time    0.5878
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0293: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    0.8420: real time    0.8421

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4074334E-05  (-0.3612340E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5400407 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7547
  3.2517  0.5420  0.5420  1.0929  1.0929  0.7549  0.7549  1.0943  1.0943  0.7267
  0.8026  0.8026  0.9913  1.0899  1.3017  1.3017  1.3852  1.3852  1.3838  1.8170
  1.8170  2.2983  2.2983  2.7684  2.6964  2.6964  2.4818  2.4818  1.9262  2.1376
  2.1376  2.5348  2.5173  2.5173  2.4703  2.4703  2.3221  2.3221  2.3329

  free energy =  -0.614466972565E+02  energy without entropy=  -0.614527721240E+02


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




--------------------------------------- Iteration     34(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1617: real time    0.1617
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5928: real time    0.5928
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.8423: real time    0.8424

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1554273E-05  (-0.1295536E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5400411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7968
  3.2058  0.5260  0.5260  1.1413  1.1413  0.7920  0.7920  0.8056  0.9152  0.9152
  1.1397  1.1679  1.1679  1.4006  1.4006  1.6098  1.6098  2.7843  2.7843  1.7037
  2.2693  2.2693  2.4341  2.4341  1.9234  2.7214  2.1043  2.1043  2.5559  2.5559
  2.3386  2.3386  2.5097  2.4010  2.4010

  free energy =  -0.614466988108E+02  energy without entropy=  -0.614527736688E+02


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




--------------------------------------- Iteration     34(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1642: real time    0.1642
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5812: real time    0.5812
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7473: real time    0.7474

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3038801E-06  (-0.3929147E-08)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5400411 magnetization 

  free energy =  -0.614466991146E+02  energy without entropy=  -0.614527739377E+02


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




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


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1627: real time    0.1628
    STRESS:  cpu time    0.4415: real time    0.4415
    FORCOR:  cpu time    0.1633: real time    0.1633
    FORHAR:  cpu time    0.0434: real time    0.0434
    MIXING:  cpu time    0.0248: real time    0.0248
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58027

 E6    (eV) :    -0.3975
 E8    (eV) :    -0.1827
 % E8        : 31.49
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4615.56235  4790.74380 -5630.27884    23.64924     5.35013    -1.12140
  Hartree  4666.50682  4694.86631 -4609.88270     6.11441     1.37323    -0.47276
  E(xc)    -110.69345  -110.88437  -114.92891     0.10242     0.02091    -0.00303
  Local   -9639.29550 -9820.29202  9845.12836   -28.54715    -6.43527     1.61691
  n-local    -6.82345   -17.38823   -16.62076     0.06403    -0.20100     0.02931
  augment    -1.97396    -1.92517    -1.81461     0.00454     0.00101    -0.00090
  Kinetic   403.40799   446.22266   518.84898    -3.78211    -0.33521    -0.05025
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.28340    -0.49154    -0.00134    -0.01642    -0.00285     0.00238
  -------------------------------------------------------------------------------------
  Total     -64.21026    -9.76620    -0.16746    -2.41103    -0.22905     0.00025
  in kB    -183.59321   -27.92400    -0.47882    -6.89375    -0.65492     0.00072
  external pressure =      -70.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.49 kB
  total pressure  =    -70.18 kB
  Total+kin.  -183.130     -27.465       0.065      -6.888      -0.518      -0.039


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.02696414 eV

  energy  without entropy=      -62.03303897  energy(sigma->0) =      -62.02848285
  enthalpy is  TOTEN    =       -62.02692917 eV   P V=        0.00003497

 d Force =-0.3755536E-01[-0.440E-01,-0.311E-01]  d Energy =-0.3759720E-01 0.418E-04
 d Force = 0.6972349E+00[ 0.688E+00, 0.706E+00]  d Ewald  = 0.6972084E+00 0.265E-04


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


    POTLOK:  cpu time    0.1611: real time    0.1611


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.026929  see above
  kinetic energy EKIN   =         0.237653
  kin. lattice  EKIN_LAT=         0.000000  (temperature  229.82 K)
  nose potential ES     =         0.003174
  nose kinetic   EPS    =         0.000372
  ---------------------------------------------------
  total energy   ETOTAL =       -61.785730 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.0353: real time    0.0353
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0372: real time    0.0373
     LOOP+:  cpu time    8.4435: real time    8.4445


--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1641: real time    0.1643
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6199: real time    0.6200
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8508: real time    0.8510

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2278281E-01  (-0.8144116E-01)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5390628 magnetization 

  free energy =  -0.614239159981E+02  energy without entropy=  -0.614300651265E+02


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1577: real time    0.1578
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7387: real time    0.7390
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0259: real time    0.0259
    --------------------------------------------
      LOOP:  cpu time    0.9818: real time    0.9821

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.9241260E-03  (-0.1293653E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5391253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7730
  3.3294  0.8955  0.8955  0.6935  0.6935  0.6089  0.6089  0.7319  0.9658  0.9658
  1.0810  1.0810  1.4681  1.4681  1.2456  1.3665  1.3665  2.3002  2.3002  1.5309
  1.7838  1.7838  2.5292  2.5292  2.7353  2.7353  1.9701  1.9701  2.6931  2.6046
  2.6046  2.1674  2.3861  2.3861  2.3700  2.3700  2.3867

  free energy =  -0.614248401242E+02  energy without entropy=  -0.614310050480E+02


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




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1582: real time    0.1582
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7943: real time    0.7944
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0580: real time    0.0580
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    1.0400: real time    1.0401

 eigenvalue-minimisations  :   244
 total energy-change (2. order) :-0.7104623E-04  (-0.8535774E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5391447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7492
  3.3142  0.5484  0.5484  0.7408  0.7408  0.8972  0.8972  0.7005  0.8351  0.9793
  0.9793  1.1356  1.1356  1.5377  1.5377  1.2826  1.2826  1.2352  1.5423  2.3486
  2.3486  2.8378  1.7994  1.7994  2.4928  2.4928  1.9697  1.9697  2.6623  2.6623
  2.6474  2.2962  2.2962  2.5381  2.4213  2.4213  2.2070  2.3893

  free energy =  -0.614249111704E+02  energy without entropy=  -0.614310770640E+02


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




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1566: real time    0.1566
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8315: real time    0.8316
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0569: real time    0.0569
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    1.0759: real time    1.0760

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.9688506E-05  (-0.2886505E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5391420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7319
  3.2357  0.8066  0.8066  0.9086  0.9086  0.5477  0.5477  0.5998  0.7208  0.8685
  0.9791  0.9791  1.1490  1.1490  1.3499  1.3499  1.5126  1.5126  1.4437  1.5588
  1.7500  1.7500  2.8790  2.3598  2.3598  2.4642  2.4642  2.6750  2.6750  2.0178
  2.0178  2.3208  2.3208  2.2126  2.4641  2.4641  2.5364  2.4386  2.4386

  free energy =  -0.614249208589E+02  energy without entropy=  -0.614310865939E+02


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




--------------------------------------- Iteration     35(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1564: real time    0.1564
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5862: real time    0.5863
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.8293: real time    0.8294

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5824064E-05  (-0.4779206E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5391415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7810
  0.4998  0.7609  0.7609  0.9082  0.9082  0.8315  0.8315  0.9735  0.9735  1.0129
  1.3722  1.3722  1.2267  2.8826  2.8826  2.4399  2.4399  1.6839  1.6839  1.4792
  1.6567  1.6567  1.9679  1.9679  2.6603  2.6603  2.6830  2.6114  2.4441  2.4441
  2.3796  2.3796  2.2558  2.2558  2.3891

  free energy =  -0.614249266830E+02  energy without entropy=  -0.614310921830E+02


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




--------------------------------------- Iteration     35(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1545: real time    0.1545
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5940: real time    0.5941
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0253: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    0.8346: real time    0.8347

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.6558467E-05  (-0.2498319E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5391423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7850
  3.1057  0.5081  0.7645  0.7645  0.9161  0.9161  0.8157  0.8157  0.8410  0.9692
  0.9692  1.2253  1.2253  1.1651  1.7075  1.7075  1.3452  2.4726  2.4726  1.6501
  1.6501  2.1289  2.1289  2.7703  2.7703  2.6552  2.6552  2.5094  2.5094  2.4754
  2.4754  2.2863  2.2863  2.3643  2.1422  2.0940

  free energy =  -0.614249332414E+02  energy without entropy=  -0.614310986379E+02


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




--------------------------------------- Iteration     35(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1564: real time    0.1567
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5837: real time    0.5838
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7421: real time    0.7425

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.8289715E-06  (-0.1162560E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5391423 magnetization 

  free energy =  -0.614249340704E+02  energy without entropy=  -0.614310994491E+02


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




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


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0125: real time    0.0125
    FORNL :  cpu time    0.1653: real time    0.1653
    STRESS:  cpu time    0.4395: real time    0.4396
    FORCOR:  cpu time    0.1643: real time    0.1643
    FORHAR:  cpu time    0.0421: real time    0.0421
    MIXING:  cpu time    0.0253: real time    0.0253
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58040

 E6    (eV) :    -0.3976
 E8    (eV) :    -0.1828
 % E8        : 31.49
    FORVDW:  cpu time    0.0053: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4616.21586  4789.43537 -5629.93248    21.17839     6.77663    -1.41677
  Hartree  4666.30000  4694.58510 -4609.71062     5.72848     1.65079    -0.56437
  E(xc)    -110.67162  -110.86819  -114.90907     0.09290     0.02671    -0.00406
  Local   -9639.60678 -9819.06309  9844.73523   -25.96279    -8.02653     1.99332
  n-local    -6.78940   -17.33019   -16.54149     0.05313    -0.26240     0.03481
  augment    -1.97033    -1.91904    -1.81213     0.00513     0.00107    -0.00104
  Kinetic   403.20046   446.30187   518.60715    -3.36757    -0.43265    -0.04074
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.27631    -0.48980    -0.00129    -0.01540    -0.00350     0.00289
  -------------------------------------------------------------------------------------
  Total     -64.21576    -9.96562    -0.18235    -2.28774    -0.26987     0.00404
  in kB    -183.60893   -28.49420    -0.52139    -6.54123    -0.77164     0.01154
  external pressure =      -70.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.43 kB
  total pressure  =    -70.44 kB
  Total+kin.  -183.182     -28.135      -0.016      -6.597      -0.771      -0.029


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.00533213 eV

  energy  without entropy=      -62.01149751  energy(sigma->0) =      -62.00687348
  enthalpy is  TOTEN    =       -62.00529716 eV   P V=        0.00003497

 d Force =-0.2161939E-01[-0.265E-01,-0.168E-01]  d Energy =-0.2163201E-01 0.126E-04
 d Force = 0.3085525E+00[ 0.306E+00, 0.311E+00]  d Ewald  = 0.3085651E+00-0.126E-04


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


    POTLOK:  cpu time    0.1571: real time    0.1571


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.005297  see above
  kinetic energy EKIN   =         0.216137
  kin. lattice  EKIN_LAT=         0.000000  (temperature  209.01 K)
  nose potential ES     =         0.003348
  nose kinetic   EPS    =         0.000324
  ---------------------------------------------------
  total energy   ETOTAL =       -61.785488 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.0368: real time    0.0368
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0380: real time    0.0380
     LOOP+:  cpu time    7.5016: real time    7.5031


--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1571
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6272: real time    0.6274
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8485: real time    0.8488

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.3188967E-02  (-0.7678418E-01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5388523 magnetization 

  free energy =  -0.614217442747E+02  energy without entropy=  -0.614279995703E+02


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1534: real time    0.1535
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7396: real time    0.7399
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.9787: real time    0.9790

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.9069109E-03  (-0.1209313E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5389131 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7593
  3.0867  0.4562  0.7076  0.7076  0.6179  0.9181  0.9181  0.8100  0.8100  0.9253
  0.9253  0.9679  1.7096  1.7096  1.1736  1.1736  1.2021  1.3911  1.3911  2.4670
  2.4670  1.7558  1.7558  2.8713  2.0617  2.0617  2.6724  2.6724  2.7044  2.5237
  2.5237  2.5104  2.5104  2.3815  2.3815  2.3074  2.3074  2.3153

  free energy =  -0.614226511856E+02  energy without entropy=  -0.614289144397E+02


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




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1605
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7912: real time    0.7912
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    1.0379: real time    1.0379

 eigenvalue-minimisations  :   244
 total energy-change (2. order) :-0.8265301E-04  (-0.7859587E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5389274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7352
  0.4416  0.7571  0.7571  0.6587  0.7059  0.7059  0.8330  0.8330  0.9062  0.9062
  1.0442  1.0442  1.1927  1.2246  1.2246  1.3696  1.3696  1.7054  1.7054  3.0658
  1.7640  1.7640  2.5433  2.5433  1.9835  1.9835  2.8470  2.4209  2.4209  2.6738
  2.6738  2.6222  2.5396  2.5396  2.5560  2.3159  2.3159  2.3097  2.4068

  free energy =  -0.614227338386E+02  energy without entropy=  -0.614289971955E+02


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




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1569
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8164: real time    0.8169
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    1.0596: real time    1.0600

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1530731E-04  (-0.2826541E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5389272 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7330
  3.0937  2.4765  2.4765  0.4252  0.8196  0.8196  0.5733  0.7225  0.7225  0.9164
  0.9164  0.8307  1.7167  1.7167  1.0787  1.0787  1.3236  1.3236  1.4964  1.4964
  1.7282  1.7282  2.7601  2.0098  2.4461  2.4461  2.2842  2.2842  2.5339  2.5339
  2.5623  2.5623  2.4937  2.5279  1.7310

  free energy =  -0.614227491459E+02  energy without entropy=  -0.614290123708E+02


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




--------------------------------------- Iteration     36(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1613: real time    0.1613
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5908: real time    0.5911
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0254: real time    0.0254
    --------------------------------------------
      LOOP:  cpu time    0.8349: real time    0.8353

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1726399E-05  (-0.4098604E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5389265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7406
  3.2298  0.3483  0.7506  0.7506  0.6668  0.6668  0.9402  0.9402  0.8425  0.8425
  1.7875  1.7875  1.1330  1.1330  1.3475  1.3475  1.1549  2.4759  2.4759  1.3609
  1.6809  1.6809  1.7430  1.9348  2.6880  2.6880  2.4158  2.4158  2.6747  2.2914
  2.2914  2.5019  2.5019  2.5571  2.4622  2.1504

  free energy =  -0.614227508723E+02  energy without entropy=  -0.614290140078E+02


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




--------------------------------------- Iteration     36(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1543: real time    0.1543
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5719: real time    0.5720
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7282: real time    0.7282

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.6671087E-06  (-0.1579561E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5389265 magnetization 

  free energy =  -0.614227515394E+02  energy without entropy=  -0.614290146070E+02


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




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


    CHARGE:  cpu time    0.0562: real time    0.0562
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1649: real time    0.1649
    STRESS:  cpu time    0.4411: real time    0.4411
    FORCOR:  cpu time    0.1624: real time    0.1624
    FORHAR:  cpu time    0.0427: real time    0.0427
    MIXING:  cpu time    0.0253: real time    0.0253
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58074

 E6    (eV) :    -0.3979
 E8    (eV) :    -0.1829
 % E8        : 31.49
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4615.57934  4789.75075 -5629.51291    18.75215     8.17490    -1.70618
  Hartree  4666.04373  4694.68507 -4609.47434     5.33585     1.91342    -0.65366
  E(xc)    -110.67996  -110.87171  -114.91294     0.08323     0.03212    -0.00509
  Local   -9638.72527 -9819.50291  9844.11153   -23.38907    -9.55404     2.35689
  n-local    -6.78001   -17.30294   -16.49736     0.04604    -0.31917     0.03812
  augment    -1.96997    -1.91826    -1.81212     0.00548     0.00095    -0.00110
  Kinetic   403.34828   446.32694   518.51867    -2.96849    -0.53554    -0.02266
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26620    -0.48732    -0.00122    -0.01511    -0.00419     0.00348
  -------------------------------------------------------------------------------------
  Total     -64.06771    -9.93803    -0.19834    -2.14992    -0.29155     0.00980
  in kB    -183.18563   -28.41533    -0.56710    -6.14716    -0.83360     0.02801
  external pressure =      -70.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.41 kB
  total pressure  =    -70.32 kB
  Total+kin.  -182.788     -28.049      -0.109      -6.250      -0.953      -0.011


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.00349285 eV

  energy  without entropy=      -62.00975591  energy(sigma->0) =      -62.00505861
  enthalpy is  TOTEN    =       -62.00345787 eV   P V=        0.00003497

 d Force =-0.1863225E-02[-0.635E-02, 0.263E-02]  d Energy =-0.1839284E-02-0.239E-04
 d Force =-0.9846655E-01[-0.101E+00,-0.961E-01]  d Ewald  =-0.9842336E-01-0.432E-04


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


    POTLOK:  cpu time    0.1584: real time    0.1585


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.003458  see above
  kinetic energy EKIN   =         0.214116
  kin. lattice  EKIN_LAT=         0.000000  (temperature  207.06 K)
  nose potential ES     =         0.003509
  nose kinetic   EPS    =         0.000274
  ---------------------------------------------------
  total energy   ETOTAL =       -61.785558 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.0364: real time    0.0364
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0384: real time    0.0384
     LOOP+:  cpu time    6.6334: real time    6.6348


--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1583
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6153: real time    0.6153
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8386: real time    0.8387

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1540826E-01  (-0.8064272E-01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5393716 magnetization 

  free energy =  -0.614381591279E+02  energy without entropy=  -0.614444904357E+02


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1991: real time    0.1993
    SETDIJ:  cpu time    0.0019: real time    0.0020
     EDDAV:  cpu time    0.7923: real time    0.7924
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0556
    MIXING:  cpu time    0.0300: real time    0.0300
    --------------------------------------------
      LOOP:  cpu time    1.0790: real time    1.0794

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.9712398E-03  (-0.1320155E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5394490 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7250
  3.2733  0.4462  0.8533  0.8533  0.5925  0.5925  0.7250  0.7250  0.7793  0.8627
  1.1735  1.1735  0.9959  1.1435  1.2787  1.2787  2.1018  2.1018  1.5869  1.5869
  2.6383  2.6383  2.7053  2.7053  2.6842  2.3022  2.3022  2.4664  2.4664  2.3266
  2.3266  2.2887  2.2887  2.1628  2.1628  1.5962  1.5962  1.7690

  free energy =  -0.614391303676E+02  energy without entropy=  -0.614454633096E+02


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




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1636: real time    0.1637
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7607: real time    0.7609
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0290: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    1.0114: real time    1.0117

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.7188066E-04  (-0.6810488E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5394454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7034
  3.2811  0.4190  0.7330  0.7330  0.6712  0.6712  0.6126  1.0188  1.0188  0.7226
  0.9111  0.9111  0.9352  0.9997  1.2561  1.2561  2.0425  2.0425  2.6849  2.6849
  1.6162  1.6162  1.5066  1.5066  2.7195  2.7195  1.6494  2.2065  2.2065  2.6497
  2.4064  2.4064  1.8331  2.4394  2.4394  2.2335  2.2335  2.2204  2.2204

  free energy =  -0.614392022483E+02  energy without entropy=  -0.614455351437E+02


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




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1668: real time    0.1668
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8570: real time    0.8570
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    1.1117: real time    1.1117

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.2150987E-05  (-0.2754531E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5394501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7257
  3.1748  0.3895  0.8127  0.8127  0.7539  0.7539  0.7410  0.7410  1.2820  1.2820
  0.9628  0.9628  0.9426  1.0856  1.9475  1.9475  1.3901  1.3901  2.6987  2.6987
  1.7439  1.7439  1.7717  2.7354  2.0055  2.1422  2.1422  2.3352  2.3352  2.3575
  2.3575  2.5662  2.5151  2.4397  2.4397

  free energy =  -0.614392043993E+02  energy without entropy=  -0.614455372928E+02


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




--------------------------------------- Iteration     37(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1601
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5891: real time    0.5892
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0255: real time    0.0255
    --------------------------------------------
      LOOP:  cpu time    0.8349: real time    0.8349

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2403259E-05  (-0.4420593E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5394493 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7439
  3.3257  0.4270  0.6637  0.6637  1.3482  1.3482  0.8213  0.8213  0.7061  0.9221
  0.9221  0.8774  1.1537  1.1537  1.0842  2.0941  2.0941  1.4190  1.8174  1.8174
  1.7209  1.7209  2.6009  2.6009  2.0582  2.0582  2.5129  2.5129  2.5881  2.5881
  2.2974  2.2974  2.4002  2.4002  2.4993  2.4447

  free energy =  -0.614392068025E+02  energy without entropy=  -0.614455396279E+02


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




--------------------------------------- Iteration     37(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1614
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5898: real time    0.5898
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0576: real time    0.0576
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    0.8372: real time    0.8372

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4163514E-05  (-0.4846523E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5394485 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7390
  3.4164  0.5174  0.5174  0.7017  0.7017  1.3717  1.3717  0.7337  0.8933  0.8933
  1.0044  1.0044  0.8811  1.1123  1.1123  2.0603  2.0603  2.7321  2.7321  1.2451
  1.5446  1.5446  1.8302  1.8302  1.7452  2.6227  2.6227  2.4554  2.4554  2.4743
  2.4743  2.4756  2.4185  2.3382  2.3382  2.0416  2.0691

  free energy =  -0.614392109660E+02  energy without entropy=  -0.614455437433E+02


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




--------------------------------------- Iteration     37(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5876: real time    0.5877
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7468: real time    0.7469

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.7148344E-06  (-0.1592866E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5394485 magnetization 

  free energy =  -0.614392116809E+02  energy without entropy=  -0.614455444628E+02


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




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


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1623: real time    0.1623
    STRESS:  cpu time    0.4399: real time    0.4399
    FORCOR:  cpu time    0.1624: real time    0.1624
    FORHAR:  cpu time    0.0434: real time    0.0434
    MIXING:  cpu time    0.0276: real time    0.0276
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58133

 E6    (eV) :    -0.3983
 E8    (eV) :    -0.1831
 % E8        : 31.49
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4613.66913  4791.71289 -5629.04472    16.39800     9.54628    -1.98054
  Hartree  4665.74587  4695.17706 -4609.18292     4.93987     2.15775    -0.73822
  E(xc)    -110.71895  -110.89557  -114.94108     0.07351     0.03706    -0.00610
  Local   -9636.67364 -9821.63494  9843.28379   -20.85406   -11.00627     2.69663
  n-local    -6.79797   -17.31069   -16.49456     0.04256    -0.37014     0.03894
  augment    -1.97309    -1.92307    -1.81472     0.00558     0.00058    -0.00108
  Kinetic   403.84636   446.30292   518.59677    -2.58984    -0.64887     0.00344
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25340    -0.48413    -0.00113    -0.01550    -0.00493     0.00415
  -------------------------------------------------------------------------------------
  Total     -63.77334    -9.67317    -0.21622    -1.99987    -0.28854     0.01722
  in kB    -182.34394   -27.65802    -0.61823    -5.71813    -0.82501     0.04923
  external pressure =      -70.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.42 kB
  total pressure  =    -69.78 kB
  Total+kin.  -181.967     -27.173      -0.213      -5.849      -1.036       0.016


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.02053950 eV

  energy  without entropy=      -62.02687228  energy(sigma->0) =      -62.02212270
  enthalpy is  TOTEN    =       -62.02050453 eV   P V=        0.00003497

 d Force = 0.1699925E-01[ 0.116E-01, 0.224E-01]  d Energy = 0.1704666E-01-0.474E-04
 d Force =-0.5202012E+00[-0.529E+00,-0.512E+00]  d Ewald  =-0.5201245E+00-0.768E-04


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


    POTLOK:  cpu time    0.1575: real time    0.1575


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.020505  see above
  kinetic energy EKIN   =         0.230714
  kin. lattice  EKIN_LAT=         0.000000  (temperature  223.11 K)
  nose potential ES     =         0.003658
  nose kinetic   EPS    =         0.000232
  ---------------------------------------------------
  total energy   ETOTAL =       -61.785901 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.0362: real time    0.0362
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time    7.6043: real time    7.6053


--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6291: real time    0.6291
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8553: real time    0.8553

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2879363E-01  (-0.9166895E-01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5406427 magnetization 

  free energy =  -0.614680045914E+02  energy without entropy=  -0.614743361983E+02


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1598
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7888: real time    0.7888
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0299: real time    0.0299
    --------------------------------------------
      LOOP:  cpu time    1.0363: real time    1.0364

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1042245E-02  (-0.1587840E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5407711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7184
  3.5725  0.3865  0.7173  0.7173  0.6747  0.6747  0.8095  0.8095  1.2422  1.2422
  0.7883  0.7883  1.0633  1.0633  1.0690  1.1942  1.1942  2.0758  2.0758  1.6322
  1.6322  1.5854  1.7971  1.7971  2.5613  2.5613  2.5716  2.5716  2.6125  2.6125
  2.4326  2.4326  2.5145  2.4768  2.1195  2.1195  2.3144  2.3144  2.1992

  free energy =  -0.614690468362E+02  energy without entropy=  -0.614753784486E+02


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




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1604
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7779: real time    0.7779
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.0238: real time    1.0239

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.1170724E-03  (-0.8913829E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5407329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7337
  3.4896  0.5037  0.5037  0.7465  0.7465  0.7323  0.7323  0.8179  0.8179  0.8691
  1.8216  1.8216  1.1267  1.1267  1.1393  1.1393  1.3320  1.6519  1.6519  2.4507
  2.4507  2.7548  2.6715  2.6715  1.7773  2.4938  2.4938  2.5286  2.3653  2.3653
  2.2160  2.2160  2.3893  2.0329  2.0329

  free energy =  -0.614691639086E+02  energy without entropy=  -0.614754954762E+02


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




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8387: real time    0.8388
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0258: real time    0.0258
    --------------------------------------------
      LOOP:  cpu time    1.0798: real time    1.0798

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.4769849E-05  (-0.3543368E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5407455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7172
  3.4839  0.4305  0.4305  0.8441  0.8441  0.7597  0.7597  0.6605  0.8095  0.8095
  0.8366  1.8113  1.8113  1.0486  1.0486  1.1841  1.4425  1.4425  1.6728  1.6728
  2.4136  2.4136  2.7388  2.6857  2.6857  2.3497  2.3497  2.5200  2.4709  2.4709
  2.1628  2.1628  2.0666  2.0666  2.0693  2.3881

  free energy =  -0.614691686784E+02  energy without entropy=  -0.614755002442E+02


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




--------------------------------------- Iteration     38(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1578
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5884: real time    0.5885
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0268: real time    0.0268
    --------------------------------------------
      LOOP:  cpu time    0.8312: real time    0.8313

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2691255E-05  (-0.4935865E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5407447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7186
  3.4983  0.4258  0.4258  0.7741  0.7741  0.9280  0.9280  0.7971  0.7971  0.7558
  0.7558  0.9310  0.9310  1.8012  1.8012  1.1449  1.5203  1.5203  1.3397  1.4469
  2.5778  2.5778  2.7810  2.7810  2.6862  1.9765  1.9765  2.3248  2.3248  2.4701
  2.4701  2.5180  2.3953  2.1429  2.1429  2.0734  2.0734

  free energy =  -0.614691713697E+02  energy without entropy=  -0.614755029811E+02


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




--------------------------------------- Iteration     38(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1672: real time    0.1672
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5806: real time    0.5806
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.8328: real time    0.8328

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2045556E-05  (-0.5730609E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5407444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7493
  3.4151  3.4151  0.7500  0.7500  0.6654  0.6654  0.5637  0.5795  1.8377  1.8377
  0.8104  0.8104  1.0522  1.0522  0.9136  0.9136  0.9315  1.1325  1.5998  1.5998
  1.4448  2.3282  2.3282  1.7958  2.1247  2.1247  2.6804  2.6804  2.4809  2.4809
  2.5195  2.5195  2.0779  2.0779  2.5098  2.3159  2.3159  2.3742

  free energy =  -0.614691734152E+02  energy without entropy=  -0.614755050856E+02


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




--------------------------------------- Iteration     38(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1602: real time    0.1602
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5834: real time    0.5834
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.8305: real time    0.8305

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1185332E-05  (-0.1131022E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5407442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7416
  3.4418  3.4418  0.4445  0.7256  0.7256  1.8638  1.8638  0.6234  1.0465  1.0465
  0.7544  0.7544  0.8242  0.8242  0.8909  0.8909  1.0676  1.0676  1.1965  1.5911
  1.5911  1.4638  1.8481  1.8481  2.6038  2.6038  2.7256  2.6254  2.6254  2.2435
  2.2435  2.4278  2.4278  2.0825  2.0825  2.4422  2.3846  2.2842  2.2842

  free energy =  -0.614691746006E+02  energy without entropy=  -0.614755062580E+02


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




--------------------------------------- Iteration     38(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1549: real time    0.1549
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5803: real time    0.5804
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7374: real time    0.7375

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2793249E-06  (-0.4564349E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5407442 magnetization 

  free energy =  -0.614691748799E+02  energy without entropy=  -0.614755065317E+02


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




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


    CHARGE:  cpu time    0.0715: real time    0.0715
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1626: real time    0.1626
    STRESS:  cpu time    0.4421: real time    0.4421
    FORCOR:  cpu time    0.1622: real time    0.1623
    FORHAR:  cpu time    0.0431: real time    0.0431
    MIXING:  cpu time    0.0271: real time    0.0271
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58218

 E6    (eV) :    -0.3988
 E8    (eV) :    -0.1833
 % E8        : 31.49
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4610.57561  4795.26819 -5628.55544    14.13482    10.88321    -2.23221
  Hartree  4665.42687  4696.05444 -4608.84789     4.54283     2.38014    -0.81624
  E(xc)    -110.78799  -110.93986  -114.99357     0.06380     0.04147    -0.00706
  Local   -9633.55514 -9825.39312  9842.28562   -18.37759   -12.36735     3.00448
  n-local    -6.84478   -17.35606   -16.53776     0.04224    -0.41435     0.03742
  augment    -1.97979    -1.93374    -1.82002     0.00545    -0.00011    -0.00099
  Kinetic   404.67404   446.24853   518.85201    -2.23398    -0.77418     0.03558
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.23880    -0.48043    -0.00104    -0.01637    -0.00571     0.00485
  -------------------------------------------------------------------------------------
  Total     -63.34762    -9.14970    -0.23574    -1.83881    -0.25688     0.02584
  in kB    -181.12672   -26.16128    -0.67403    -5.25761    -0.73449     0.07388
  external pressure =      -69.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.47 kB
  total pressure  =    -68.85 kB
  Total+kin.  -180.757     -25.470      -0.326      -5.394      -1.003       0.048


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.05135792 eV

  energy  without entropy=      -62.05768957  energy(sigma->0) =      -62.05294083
  enthalpy is  TOTEN    =       -62.05132294 eV   P V=        0.00003497

 d Force = 0.3074117E-01[ 0.235E-01, 0.380E-01]  d Energy = 0.3081841E-01-0.772E-04
 d Force =-0.9511747E+00[-0.971E+00,-0.931E+00]  d Ewald  =-0.9510514E+00-0.123E-03


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


    POTLOK:  cpu time    0.1556: real time    0.1557


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.051323  see above
  kinetic energy EKIN   =         0.260881
  kin. lattice  EKIN_LAT=         0.000000  (temperature  252.28 K)
  nose potential ES     =         0.003795
  nose kinetic   EPS    =         0.000203
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786443 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.0363: real time    0.0363
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0378: real time    0.0378
     LOOP+:  cpu time    8.3852: real time    8.3856


--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6364: real time    0.6364
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8601: real time    0.8602

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3400188E-01  (-0.1069200E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5426678 magnetization 

  free energy =  -0.615031764805E+02  energy without entropy=  -0.615094026892E+02


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1557: real time    0.1557
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.7806: real time    0.7806
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0569: real time    0.0569
    MIXING:  cpu time    0.0255: real time    0.0255
    --------------------------------------------
      LOOP:  cpu time    1.0210: real time    1.0210

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1223938E-02  (-0.2005339E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5428663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7414
  3.4123  0.3068  0.7044  0.7044  1.3076  1.3076  0.9009  0.9009  0.7529  0.7529
  0.7836  0.9247  0.9247  1.0989  1.0989  1.7189  1.7189  1.4440  2.0706  2.0706
  1.7654  1.7654  2.7029  2.7029  2.6866  2.6866  2.5623  2.5623  2.2287  2.2287
  2.5230  2.4845  2.4280  2.2218  2.1180  2.1180

  free energy =  -0.615044004189E+02  energy without entropy=  -0.615106313783E+02


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




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1535: real time    0.1536
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7776: real time    0.7776
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    1.0182: real time    1.0182

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.1202904E-03  (-0.1094536E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5428000 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7219
  3.5014  0.3423  0.6920  0.6920  1.3247  1.3247  0.6165  0.8462  0.8462  0.7577
  0.7577  0.9451  0.9451  0.9972  0.9972  1.0855  1.7085  1.7085  1.4558  2.7551
  2.7551  2.0730  2.0730  1.7455  1.7455  2.6930  2.6930  2.6244  2.5120  2.5120
  2.2718  2.2718  2.4819  2.4251  2.2229  2.1553  2.1553

  free energy =  -0.615045207092E+02  energy without entropy=  -0.615107511171E+02


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




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1563: real time    0.1564
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8634: real time    0.8634
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0576: real time    0.0576
    MIXING:  cpu time    0.0296: real time    0.0296
    --------------------------------------------
      LOOP:  cpu time    1.1089: real time    1.1090

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.8830353E-05  (-0.4073132E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5428215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7022
  3.4624  0.2867  0.8195  0.8195  0.5000  0.5870  1.3192  1.3192  0.7814  0.7814
  0.8688  0.8688  0.9376  0.9376  1.7382  1.7382  1.0603  1.0603  1.2241  2.7371
  2.7371  1.4230  2.1414  2.1414  2.7823  2.6593  2.6593  1.7791  1.7791  2.4736
  2.4736  2.4059  2.4059  2.2479  2.2479  2.1564  2.1564  2.1653

  free energy =  -0.615045295396E+02  energy without entropy=  -0.615107597899E+02


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




--------------------------------------- Iteration     39(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1560: real time    0.1560
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5817: real time    0.5817
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0295: real time    0.0295
    --------------------------------------------
      LOOP:  cpu time    0.8263: real time    0.8263

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1995963E-05  (-0.7477070E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5428212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7217
  3.6017  0.3252  1.1871  1.1871  0.6788  0.6788  0.9757  0.9757  0.6808  0.7530
  0.7530  0.8906  0.8906  0.9788  0.9788  1.0432  1.1776  1.5959  1.5959  1.3421
  3.0161  1.5544  2.6768  2.6768  2.1596  2.1596  2.7836  1.8639  2.1303  2.1303
  2.3643  2.3643  2.1876  2.6148  2.3691  2.3691  2.4912  2.4912  2.4525

  free energy =  -0.615045315356E+02  energy without entropy=  -0.615107620078E+02


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




--------------------------------------- Iteration     39(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1616
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5902: real time    0.5902
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7539: real time    0.7539

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4013814E-06  (-0.2588249E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5428212 magnetization 

  free energy =  -0.615045319369E+02  energy without entropy=  -0.615107624518E+02


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




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


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1622: real time    0.1622
    STRESS:  cpu time    0.4461: real time    0.4461
    FORCOR:  cpu time    0.1663: real time    0.1663
    FORHAR:  cpu time    0.0436: real time    0.0436
    MIXING:  cpu time    0.0272: real time    0.0272
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58331

 E6    (eV) :    -0.3996
 E8    (eV) :    -0.1837
 % E8        : 31.50
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4606.46520  4800.27582 -5628.07407    11.97264    12.16676    -2.45543
  Hartree  4665.11975  4697.29347 -4608.48597     4.14590     2.57683    -0.88661
  E(xc)    -110.88522  -111.00412  -115.06932     0.05416     0.04527    -0.00795
  Local   -9629.55604 -9830.61920  9841.16286   -15.97088   -13.61713     3.27570
  n-local    -6.92110   -17.43934   -16.62927     0.04437    -0.45145     0.03411
  augment    -1.99001    -1.95047    -1.82797     0.00510    -0.00117    -0.00086
  Kinetic   405.79735   446.19116   519.28958    -1.89998    -0.90780     0.07050
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.22424    -0.47662    -0.00093    -0.01722    -0.00649     0.00549
  -------------------------------------------------------------------------------------
  Total     -62.81195    -8.34695    -0.25273    -1.66591    -0.19519     0.03495
  in kB    -179.59508   -23.86603    -0.72263    -4.76326    -0.55810     0.09993
  external pressure =      -68.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.54 kB
  total pressure  =    -67.53 kB
  Total+kin.  -179.219     -22.926      -0.431      -4.882      -0.847       0.084


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.08784505 eV

  energy  without entropy=      -62.09407556  energy(sigma->0) =      -62.08940268
  enthalpy is  TOTEN    =       -62.08781007 eV   P V=        0.00003497

 d Force = 0.3637926E-01[ 0.266E-01, 0.461E-01]  d Energy = 0.3648713E-01-0.108E-03
 d Force =-0.1378782E+01[-0.141E+01,-0.134E+01]  d Ewald  =-0.1378601E+01-0.181E-03


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


    POTLOK:  cpu time    0.1601: real time    0.1601


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.087810  see above
  kinetic energy EKIN   =         0.296627
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.85 K)
  nose potential ES     =         0.003927
  nose kinetic   EPS    =         0.000191
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787066 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.0353: real time    0.0353
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    6.7448: real time    6.7450


--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1626: real time    0.1626
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6395: real time    0.6398
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0574: real time    0.0575
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8680: real time    0.8684

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3002106E-01  (-0.1225603E+00)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5454352 magnetization 

  free energy =  -0.615345525952E+02  energy without entropy=  -0.615405817440E+02


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1568: real time    0.1568
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7979: real time    0.7992
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    1.0390: real time    1.0404

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1349675E-02  (-0.2431660E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5456924 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7349
  0.7107  0.7107  0.3664  0.6214  0.6214  0.6188  0.8386  0.8386  1.0657  1.0657
  1.1462  1.1462  1.0715  1.1832  3.0018  3.0018  1.9075  1.9075  1.6333  1.6333
  1.5974  1.9470  1.9470  2.6686  2.6686  2.4981  2.4981  2.6210  2.5842  2.5334
  2.3333  2.3333  2.3951  2.2968  2.2224  2.2224

  free energy =  -0.615359022699E+02  energy without entropy=  -0.615419425426E+02


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




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1624: real time    0.1624
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7580: real time    0.7580
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    1.0058: real time    1.0058

 eigenvalue-minimisations  :   234
 total energy-change (2. order) :-0.1362678E-03  (-0.1277658E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5456074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7180
  3.3604  0.3598  0.7704  0.7704  0.7177  0.7177  0.6152  0.6152  0.8580  0.8580
  1.0842  1.0842  0.9708  1.1271  1.1271  1.2327  1.8740  1.8740  1.6675  1.6675
  1.6037  1.7465  2.8786  2.0103  2.6348  2.6348  2.5081  2.5081  2.3123  2.3123
  2.6320  2.5900  2.5478  2.4212  2.4212  2.2255  2.2255

  free energy =  -0.615360385377E+02  energy without entropy=  -0.615420782952E+02


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




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8276: real time    0.8277
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    1.0765: real time    1.0765

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.9900114E-05  (-0.4967956E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5456388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7122
  3.3190  0.3522  0.7579  0.7579  0.5686  0.5686  0.9422  0.9422  0.7372  0.9543
  0.9543  0.9071  0.9750  0.9750  1.1236  1.1236  1.3540  1.8730  1.8730  1.6094
  1.6589  1.6589  2.9422  2.0354  2.0354  2.6468  2.6468  2.5472  2.5472  2.3663
  2.3663  2.2328  2.2328  2.3834  2.3834  2.5983  2.5719  2.5400

  free energy =  -0.615360484379E+02  energy without entropy=  -0.615420883120E+02


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




--------------------------------------- Iteration     40(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1619
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6151: real time    0.6152
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    0.8655: real time    0.8655

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3313900E-05  (-0.1233826E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5456386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7092
  3.3076  0.3561  0.7568  0.7568  0.6231  0.6231  1.0850  1.0850  0.7379  0.7379
  0.8647  0.8647  1.0252  1.0252  1.0332  1.1379  1.1379  1.8449  1.8449  1.4025
  1.5599  1.5599  2.9421  1.8926  1.8926  2.8288  2.6287  2.6287  2.1263  2.3647
  2.3647  2.2858  2.2858  2.4097  2.4097  2.6125  2.5723  2.5221  2.5221

  free energy =  -0.615360517518E+02  energy without entropy=  -0.615420917362E+02


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




--------------------------------------- Iteration     40(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1608
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.5744: real time    0.5746
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.8220: real time    0.8222

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1748735E-05  (-0.2397330E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5456381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7432
  0.7448  0.7448  0.3911  0.5736  0.9790  0.9790  0.7599  0.7599  0.8781  0.8781
  1.1543  1.1543  1.2772  1.2772  1.5533  1.6852  1.6852  1.9607  1.9607  2.9820
  2.7007  2.7007  2.8331  1.9102  2.7581  2.1457  2.1457  2.2400  2.2400  2.4598
  2.4598  2.5978  2.5978  2.4229  2.4229

  free energy =  -0.615360535005E+02  energy without entropy=  -0.615420936089E+02


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




--------------------------------------- Iteration     40(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1616
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.5716: real time    0.5716
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.8171: real time    0.8171

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1020601E-05  (-0.8601185E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5456380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7466
  0.7061  0.7061  0.5477  0.6257  0.6257  0.8173  0.8173  0.9972  0.9972  0.9198
  0.9198  1.1984  1.1984  1.3985  1.3985  1.4656  2.9827  2.0628  2.0628  1.7703
  1.7703  2.8067  2.8067  2.6398  2.6398  2.6916  2.6228  2.6228  2.2596  2.2596
  2.4797  2.4797  2.3950  2.0407  2.0407  2.1031

  free energy =  -0.615360545211E+02  energy without entropy=  -0.615420947068E+02


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




--------------------------------------- Iteration     40(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1632: real time    0.1632
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5727: real time    0.5727
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0647: real time    0.0647
    MIXING:  cpu time    0.0267: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time    0.8293: real time    0.8293

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1576445E-05  (-0.8709894E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5456374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7635
  3.1896  0.6472  0.6472  0.6259  0.6259  0.6035  1.0090  1.0090  1.1211  1.1211
  0.8709  0.8709  0.8300  0.9665  2.9507  2.9507  1.2543  1.4358  1.6473  1.6473
  1.5875  2.0729  2.0729  2.6449  2.6449  2.5573  2.5573  1.9652  2.2810  2.2810
  2.1825  2.1825  2.0835  2.6827  2.4871  2.4871  2.4561

  free energy =  -0.615360560975E+02  energy without entropy=  -0.615420963299E+02


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




--------------------------------------- Iteration     40(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1641: real time    0.1641
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5758: real time    0.5758
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0577: real time    0.0577
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.8271: real time    0.8271

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1142095E-05  (-0.4564739E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5456371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7604
  3.2736  0.8381  0.8381  0.5504  0.5504  0.5692  1.0536  1.0536  0.8604  0.8604
  0.8812  0.8812  0.8630  1.4069  1.4069  1.1950  1.1950  3.0093  3.0093  1.5033
  1.5521  1.9149  1.9149  2.7947  1.9514  1.9514  2.5444  2.5444  2.1363  2.1363
  2.2740  2.2740  2.5768  2.5768  2.5302  2.5302  2.4460  2.4460

  free energy =  -0.615360572396E+02  energy without entropy=  -0.615420974879E+02


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




--------------------------------------- Iteration     40(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1744: real time    0.1744
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5875: real time    0.5875
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7640: real time    0.7640

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.6404048E-06  (-0.1502407E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5456371 magnetization 

  free energy =  -0.615360578800E+02  energy without entropy=  -0.615420981032E+02


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




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


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1625: real time    0.1625
    STRESS:  cpu time    0.4439: real time    0.4439
    FORCOR:  cpu time    0.1647: real time    0.1647
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0284: real time    0.0284
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58469

 E6    (eV) :    -0.4005
 E8    (eV) :    -0.1842
 % E8        : 31.50
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4601.57914  4806.49672 -5627.62943     9.91270    13.36482    -2.64673
  Hartree  4664.85582  4698.83989 -4608.10965     3.74911     2.74361    -0.94892
  E(xc)    -111.00751  -111.08710  -115.16650     0.04463     0.04841    -0.00875
  Local   -9624.92621 -9837.04498  9839.96186   -13.63628   -14.72855     3.50870
  n-local    -7.02544   -17.55811   -16.76696     0.04812    -0.48128     0.02977
  augment    -2.00345    -1.97310    -1.83838     0.00465    -0.00256    -0.00073
  Kinetic   407.16393   446.16172   519.89783    -1.58515    -1.04247     0.10465
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.21238    -0.47342    -0.00084    -0.01731    -0.00718     0.00590
  -------------------------------------------------------------------------------------
  Total     -62.19373    -7.25603    -0.26971    -1.47954    -0.10518     0.04390
  in kB    -177.82745   -20.74681    -0.77118    -4.23038    -0.30075     0.12551
  external pressure =      -66.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.60 kB
  total pressure  =    -65.84 kB
  Total+kin.  -177.430     -19.571      -0.533      -4.311      -0.575       0.121


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.12074703 eV

  energy  without entropy=      -62.12678725  energy(sigma->0) =      -62.12225708
  enthalpy is  TOTEN    =       -62.12071205 eV   P V=        0.00003497

 d Force = 0.3275663E-01[ 0.204E-01, 0.451E-01]  d Energy = 0.3290198E-01-0.145E-03
 d Force =-0.1779718E+01[-0.183E+01,-0.173E+01]  d Ewald  =-0.1779481E+01-0.236E-03


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


    POTLOK:  cpu time    0.1595: real time    0.1595


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.120712  see above
  kinetic energy EKIN   =         0.328824
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.98 K)
  nose potential ES     =         0.004056
  nose kinetic   EPS    =         0.000194
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787638 eV

  maximum distance moved by ions :      0.34E-02


 mean value of Nose-termostat <S>:     0.006 mean value of <T> :   265.176
 mean temperature <T/S>/<1/S>  :   267.462

    WAVPRE:  cpu time    0.0345: real time    0.0345
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0372: real time    0.0373
     LOOP+:  cpu time   10.0648: real time   10.0669


--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1597: real time    0.1598
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6066: real time    0.6066
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8320: real time    0.8320

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1795132E-01  (-0.1345472E+00)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5488473 magnetization 

  free energy =  -0.615540085639E+02  energy without entropy=  -0.615598113697E+02


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




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7696: real time    0.7698
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0568: real time    0.0569
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0149: real time    1.0151

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1358474E-02  (-0.2728058E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5491370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7700
  3.2999  0.3473  0.7586  0.7586  0.6588  0.6588  1.4584  1.4584  0.6821  1.0434
  1.0434  0.8767  0.8767  1.0096  1.1814  1.5131  1.5131  2.0879  2.0879  1.9418
  1.9418  2.7441  2.7441  2.4262  2.4262  2.6120  2.6120  2.5368  2.5368  2.3834
  2.3834  2.2512  2.2512  2.4223  2.4223

  free energy =  -0.615553670377E+02  energy without entropy=  -0.615611849917E+02


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




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1563
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7512: real time    0.7514
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0636: real time    0.0637
    MIXING:  cpu time    0.0277: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.0009: real time    1.0012

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.1586465E-03  (-0.1567798E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5490356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7506
  3.3004  0.5524  0.5524  0.8902  0.8902  0.7474  0.7474  0.6247  1.4318  1.4318
  1.0300  1.0300  0.8689  0.8689  1.0346  1.1759  1.4993  1.4993  2.0766  2.0766
  1.9608  1.9608  2.8011  2.0782  2.4300  2.4300  2.5993  2.5993  2.6744  2.6744
  2.3771  2.3771  2.3639  2.4721  2.4474  2.4474

  free energy =  -0.615555256843E+02  energy without entropy=  -0.615613433554E+02


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




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1676: real time    0.1676
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8677: real time    0.8680
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0603: real time    0.0603
    MIXING:  cpu time    0.0267: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time    1.1243: real time    1.1246

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.7482618E-05  (-0.6591191E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5490706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7368
  3.4078  1.1477  1.1477  0.7251  0.7251  0.5915  0.5915  0.6158  0.6158  1.4827
  1.4827  1.0046  1.0046  0.8647  0.8647  1.0358  1.1369  1.4734  1.4734  2.0774
  2.0774  1.9948  1.9948  1.9758  2.7930  2.6553  2.6553  2.4121  2.4121  2.6905
  2.3679  2.3679  2.5532  2.4979  2.4979  2.4408  2.4060

  free energy =  -0.615555331669E+02  energy without entropy=  -0.615613509672E+02


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




--------------------------------------- Iteration     41(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1614
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5893: real time    0.5893
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0595: real time    0.0595
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    0.8402: real time    0.8403

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3589836E-05  (-0.7480368E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5490704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7542
  3.5653  1.5955  1.5955  0.5661  0.5661  0.7869  0.7869  0.6347  1.2784  1.2784
  0.8052  0.8052  1.0250  1.0250  0.8190  0.9115  0.9115  1.1685  1.9912  1.9912
  2.8973  1.9347  1.9347  1.8377  2.0663  2.0663  2.6532  2.6532  2.4402  2.4402
  2.6419  2.5675  2.3542  2.3542  2.4329  2.4329  2.4522  2.3948

  free energy =  -0.615555367567E+02  energy without entropy=  -0.615613546164E+02


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




--------------------------------------- Iteration     41(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1632: real time    0.1632
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5840: real time    0.5840
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0298: real time    0.0298
    --------------------------------------------
      LOOP:  cpu time    0.8376: real time    0.8377

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5688973E-05  (-0.4990388E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5490713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7475
  3.5593  0.6298  0.6298  0.4951  1.5673  1.5673  0.8695  0.8695  0.7118  0.7118
  1.1289  1.1289  0.7887  0.9125  0.9125  0.9232  1.2561  1.2561  1.4581  1.9830
  1.9830  2.9186  1.8170  1.8170  1.9684  2.6730  2.6730  2.2232  2.2232  2.6398
  2.6398  2.3130  2.3130  2.3975  2.3975  2.3845  2.4649  2.4649  2.4827

  free energy =  -0.615555424457E+02  energy without entropy=  -0.615613603045E+02


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




--------------------------------------- Iteration     41(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1623
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5894: real time    0.5898
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7536: real time    0.7540

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.9837745E-06  (-0.1766894E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5490713 magnetization 

  free energy =  -0.615555434295E+02  energy without entropy=  -0.615613613363E+02


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




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


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1658: real time    0.1658
    STRESS:  cpu time    0.4461: real time    0.4463
    FORCOR:  cpu time    0.1660: real time    0.1660
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0271: real time    0.0271
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58623

 E6    (eV) :    -0.4015
 E8    (eV) :    -0.1847
 % E8        : 31.50
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4596.22695  4813.58678 -5627.24850     7.94793    14.43161    -2.80523
  Hartree  4664.66784  4700.61620 -4607.73716     3.35246     2.87572    -1.00327
  E(xc)    -111.14900  -111.18537  -115.28074     0.03525     0.05085    -0.00945
  Local   -9619.97953 -9844.30431  9838.74400   -11.37039   -15.66632     3.70434
  n-local    -7.15412   -17.70629   -16.94395     0.05242    -0.50367     0.02509
  augment    -2.01948    -2.00087    -1.85083     0.00403    -0.00412    -0.00062
  Kinetic   408.70175   446.18577   520.65131    -1.28560    -1.16887     0.13530
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.20596    -0.47166    -0.00078    -0.01587    -0.00767     0.00594
  -------------------------------------------------------------------------------------
  Total     -61.52920    -5.89739    -0.28430    -1.27979     0.00753     0.05210
  in kB    -175.92739   -16.86212    -0.81288    -3.65923     0.02152     0.14897
  external pressure =      -64.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.66 kB
  total pressure  =    -63.88 kB
  Total+kin.  -175.491     -15.519      -0.622      -3.682      -0.210       0.155


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.14177842 eV

  energy  without entropy=      -62.14759632  energy(sigma->0) =      -62.14323289
  enthalpy is  TOTEN    =       -62.14174344 eV   P V=        0.00003497

 d Force = 0.2084714E-01[ 0.624E-02, 0.355E-01]  d Energy = 0.2103139E-01-0.184E-03
 d Force =-0.2119060E+01[-0.218E+01,-0.206E+01]  d Ewald  =-0.2118792E+01-0.268E-03


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


    POTLOK:  cpu time    0.1615: real time    0.1615


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.141743  see above
  kinetic energy EKIN   =         0.349317
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.80 K)
  nose potential ES     =         0.004189
  nose kinetic   EPS    =         0.000208
  ---------------------------------------------------
  total energy   ETOTAL =       -61.788030 eV

  maximum distance moved by ions :      0.36E-02

    WAVPRE:  cpu time    0.0364: real time    0.0364
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0382: real time    0.0382
     LOOP+:  cpu time    7.5665: real time    7.5679


--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1641: real time    0.1643
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6227: real time    0.6231
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8539: real time    0.8544

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.9558006E-03  (-0.1395925E+00)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5527189 magnetization 

  free energy =  -0.615564982463E+02  energy without entropy=  -0.615621202196E+02


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




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1626: real time    0.1626
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7599: real time    0.7599
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0577: real time    0.0577
    MIXING:  cpu time    0.0255: real time    0.0256
    --------------------------------------------
      LOOP:  cpu time    1.0077: real time    1.0078

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1218301E-02  (-0.2833819E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5530037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7751
  0.0933  3.2597  0.8508  0.8508  1.2944  1.2944  0.9907  0.9907  0.6781  0.7999
  1.0163  1.0163  0.9456  0.9456  0.9885  1.3043  2.0087  2.0087  2.8859  1.8359
  1.8359  2.7755  2.0339  2.0339  2.4367  2.4367  2.5101  2.5101  2.5956  2.3666
  2.3666  2.4734  2.4636  2.4636  2.3258  2.2166

  free energy =  -0.615577165468E+02  energy without entropy=  -0.615633519173E+02


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




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7707: real time    0.7707
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    1.0171: real time    1.0171

 eigenvalue-minimisations  :   234
 total energy-change (2. order) :-0.1870156E-03  (-0.1671813E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5529050 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7614
  3.2864  0.5902  0.5902  1.0999  1.0999  0.5156  0.6085  1.3404  1.3404  0.8692
  0.8692  1.0025  1.0025  1.0041  1.0041  0.9788  1.3378  2.0223  2.0223  1.8309
  1.8309  2.7915  2.7915  2.0723  2.0723  2.4297  2.4297  2.5968  2.5968  2.4908
  2.4908  2.3614  2.3614  2.4847  2.4251  2.3246  2.2074

  free energy =  -0.615579035624E+02  energy without entropy=  -0.615635384347E+02


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




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1617: real time    0.1617
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8639: real time    0.8639
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.1139: real time    1.1139

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.1039559E-04  (-0.7181760E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5529425 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7614
  3.3907  1.1318  1.1318  0.7520  0.7520  1.3933  1.3933  0.5653  0.5653  0.5911
  0.9308  0.9308  0.9027  0.9027  1.0916  1.0916  1.2724  1.2724  2.1018  2.1018
  1.8382  1.8382  2.8426  2.0495  2.0495  2.7228  2.4358  2.4358  2.6242  2.6242
  2.5166  2.5166  2.3844  2.3844  2.4456  2.4456  2.3120  2.2005

  free energy =  -0.615579139580E+02  energy without entropy=  -0.615635488109E+02


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




--------------------------------------- Iteration     42(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1639: real time    0.1639
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5979: real time    0.5980
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0576: real time    0.0576
    MIXING:  cpu time    0.0293: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    0.8506: real time    0.8507

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5218236E-05  (-0.7984385E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5529425 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7704
  3.5085  1.1261  1.1261  0.7354  0.7354  0.5797  0.6476  0.6476  1.3766  1.3766
  0.7042  0.9005  0.9382  0.9382  1.0419  1.0419  1.1979  1.4123  2.1598  2.1598
  1.6892  1.7600  1.7600  2.8557  2.6972  2.6972  2.4437  2.4437  2.1777  2.1777
  2.6634  2.3892  2.3892  2.5266  2.5266  2.3506  2.4729  2.4470  2.2236

  free energy =  -0.615579191762E+02  energy without entropy=  -0.615635541890E+02


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




--------------------------------------- Iteration     42(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1607
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5818: real time    0.5818
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0600: real time    0.0600
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.8324: real time    0.8324

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4135438E-05  (-0.5683243E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5529433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8103
  3.3268  0.6749  0.6749  0.5523  0.5811  1.3238  1.3238  0.8367  0.8367  1.3563
  1.3563  1.0229  1.0229  1.2508  1.5833  1.5833  2.1009  2.1009  1.9012  1.9012
  2.7358  2.7358  1.9206  2.4286  2.4286  2.5475  2.5475  2.4844  2.4844  2.4297
  2.4297  2.1599  2.1599  2.2785  2.2785

  free energy =  -0.615579233117E+02  energy without entropy=  -0.615635583633E+02


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




--------------------------------------- Iteration     42(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1586
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5909: real time    0.5909
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7515: real time    0.7516

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5855022E-06  (-0.2117825E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5529433 magnetization 

  free energy =  -0.615579238972E+02  energy without entropy=  -0.615635588932E+02


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




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


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1631: real time    0.1633
    STRESS:  cpu time    0.4448: real time    0.4448
    FORCOR:  cpu time    0.1623: real time    0.1624
    FORHAR:  cpu time    0.0422: real time    0.0422
    MIXING:  cpu time    0.0246: real time    0.0246
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58783

 E6    (eV) :    -0.4026
 E8    (eV) :    -0.1852
 % E8        : 31.51
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4590.77224  4821.10026 -5626.95462     6.06424    15.30971    -2.93280
  Hartree  4664.57856  4702.51925 -4607.38766     2.95668     2.96811    -1.05007
  E(xc)    -111.30157  -111.29364  -115.40569     0.02606     0.05254    -0.01004
  Local   -9615.06327 -9851.94144  9837.58026    -9.16638   -16.38878     3.86543
  n-local    -7.30141   -17.87509   -17.14948     0.05626    -0.51842     0.02056
  augment    -2.03720    -2.03209    -1.86463     0.00326    -0.00570    -0.00053
  Kinetic   410.32115   446.27700   521.50747    -0.99830    -1.27704     0.16111
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.20655    -0.47189    -0.00076    -0.01247    -0.00786     0.00556
  -------------------------------------------------------------------------------------
  Total     -60.85569    -4.33528    -0.29277    -1.07065     0.13256     0.05921
  in kB    -174.00165   -12.39564    -0.83711    -3.06126     0.37901     0.16930
  external pressure =      -62.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.68 kB
  total pressure  =    -61.73 kB
  Total+kin.  -173.511     -10.995      -0.685      -3.012       0.209       0.187


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.14575425 eV

  energy  without entropy=      -62.15138925  energy(sigma->0) =      -62.14716300
  enthalpy is  TOTEN    =       -62.14571928 eV   P V=        0.00003497

 d Force = 0.3768415E-02[-0.121E-01, 0.196E-01]  d Energy = 0.3975837E-02-0.207E-03
 d Force =-0.2352908E+01[-0.242E+01,-0.228E+01]  d Ewald  =-0.2352653E+01-0.256E-03


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


    POTLOK:  cpu time    0.1589: real time    0.1590


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.145719  see above
  kinetic energy EKIN   =         0.353032
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.39 K)
  nose potential ES     =         0.004327
  nose kinetic   EPS    =         0.000230
  ---------------------------------------------------
  total energy   ETOTAL =       -61.788131 eV

  maximum distance moved by ions :      0.36E-02

    WAVPRE:  cpu time    0.0359: real time    0.0360
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    7.5758: real time    7.5769


--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6397: real time    0.6397
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8658: real time    0.8658

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.1626508E-01  (-0.1360153E+00)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5567882 magnetization 

  free energy =  -0.615416582319E+02  energy without entropy=  -0.615471847403E+02


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




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1574
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7471: real time    0.7471
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    0.9887: real time    0.9887

 eigenvalue-minimisations  :   234
 total energy-change (2. order) :-0.1043911E-02  (-0.2737153E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5570338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7737
  3.4102  0.7111  0.7111  1.2290  1.2290  0.5691  0.5691  0.6909  0.7954  0.7954
  1.0027  1.0027  1.4855  1.4855  1.2903  1.3876  1.3876  1.6625  1.6625  2.7727
  2.7727  2.1347  2.1347  1.9754  1.9754  2.5711  2.5711  2.5236  2.5236  2.4320
  2.4320  2.4074  2.4074  2.1722  2.1722  2.2858  2.2858

  free energy =  -0.615427021424E+02  energy without entropy=  -0.615482351204E+02


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




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7402: real time    0.7407
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0283: real time    0.0282
    --------------------------------------------
      LOOP:  cpu time    0.9842: real time    0.9847

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.1633902E-03  (-0.1544202E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5569393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7521
  3.4116  0.7563  0.7563  0.4479  1.1869  1.1869  0.5878  0.8030  0.8030  1.4973
  1.4973  0.8211  0.8211  1.0070  1.0070  1.3350  1.3335  1.3335  1.7093  1.7093
  2.7762  2.7762  2.1357  2.1357  1.9610  1.9610  2.5700  2.5700  2.5259  2.5259
  2.4372  2.4372  2.4047  2.4047  2.1956  2.1956  2.2780  2.2780

  free energy =  -0.615428655326E+02  energy without entropy=  -0.615483983899E+02


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




--------------------------------------- Iteration     43(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8523: real time    0.8523
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    1.0975: real time    1.0975

 eigenvalue-minimisations  :   274
 total energy-change (2. order) :-0.6932551E-05  (-0.6858936E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5569735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7369
  3.4171  0.9469  0.9469  0.5673  0.5673  0.5796  0.6693  0.6693  1.4095  1.4095
  0.8496  0.8496  1.0941  1.0941  1.2725  1.2725  1.2481  1.2481  1.3689  2.1701
  2.1701  1.7461  1.7461  2.7884  2.7884  1.9293  2.0223  2.4463  2.4463  2.5551
  2.5551  2.5544  2.4315  2.4315  2.4971  2.2178  2.2178  2.3179  2.2270

  free energy =  -0.615428724652E+02  energy without entropy=  -0.615484052828E+02


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




--------------------------------------- Iteration     43(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1624: real time    0.1627
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5781: real time    0.5781
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.8263: real time    0.8267

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4269045E-05  (-0.8191660E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5569736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7732
  0.6939  0.6939  3.1341  1.2211  1.2211  0.5897  0.7156  0.7156  0.8711  0.8711
  0.9422  0.9422  1.2020  1.2020  1.5597  1.5597  2.8800  1.7107  1.8371  2.7355
  1.9821  1.9821  2.2034  2.2034  2.2651  2.2651  2.4929  2.4929  2.2774  2.2774
  2.3056  2.5015  2.5015  2.5221  2.4893

  free energy =  -0.615428767342E+02  energy without entropy=  -0.615484095875E+02


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




--------------------------------------- Iteration     43(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1563: real time    0.1563
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5775: real time    0.5778
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.8182: real time    0.8186

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2216537E-05  (-0.4701541E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5569742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7939
  3.4464  0.8239  0.8239  0.5814  0.8259  0.8259  0.6844  0.7997  0.7997  1.0348
  1.0348  1.2208  1.2208  1.6758  1.6758  1.4638  1.4638  2.8045  1.8210  1.9591
  1.9591  2.1958  2.1958  1.9911  2.5577  2.5577  2.3217  2.3217  2.2380  2.3028
  2.3028  2.5724  2.5724  2.5074  2.5074  2.4918

  free energy =  -0.615428789508E+02  energy without entropy=  -0.615484117980E+02


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




--------------------------------------- Iteration     43(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1561: real time    0.1561
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5760: real time    0.5764
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0284: real time    0.0284
    --------------------------------------------
      LOOP:  cpu time    0.8190: real time    0.8193

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1420224E-05  (-0.2298197E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5569744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7842
  3.6208  0.7804  0.7804  0.5864  0.8492  0.8492  0.9574  0.9574  0.7510  0.7920
  0.7920  1.2391  1.2391  1.1648  1.1648  1.6601  1.6601  1.5046  2.8014  1.8429
  1.9964  1.9964  2.2108  2.2108  2.6153  2.6153  2.5188  2.5188  2.3407  2.3407
  2.5750  2.2752  2.2752  2.2321  2.3180  2.4916  2.4916

  free energy =  -0.615428803710E+02  energy without entropy=  -0.615484132015E+02


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




--------------------------------------- Iteration     43(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5766: real time    0.5770
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7397: real time    0.7401

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5101465E-06  (-0.6785032E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5569744 magnetization 

  free energy =  -0.615428808811E+02  energy without entropy=  -0.615484137144E+02


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




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


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1620: real time    0.1620
    STRESS:  cpu time    0.4389: real time    0.4391
    FORCOR:  cpu time    0.1647: real time    0.1647
    FORHAR:  cpu time    0.0444: real time    0.0444
    MIXING:  cpu time    0.0350: real time    0.0351
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58933

 E6    (eV) :    -0.4036
 E8    (eV) :    -0.1857
 % E8        : 31.51
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4585.60967  4828.50910 -5626.76588     4.24316    15.93546    -3.03398
  Hartree  4664.59139  4704.41916 -4607.07780     2.56351     3.01596    -1.09005
  E(xc)    -111.45490  -111.40459  -115.53278     0.01716     0.05342    -0.01055
  Local   -9610.52872 -9859.42757  9836.54276    -7.01701   -16.85110     3.99667
  n-local    -7.45805   -18.05231   -17.36722     0.05871    -0.52520     0.01644
  augment    -2.05541    -2.06445    -1.87887     0.00241    -0.00714    -0.00046
  Kinetic   411.91274   446.43175   522.40122    -0.72079    -1.35814     0.18198
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.21360    -0.47408    -0.00080    -0.00732    -0.00775     0.00483
  -------------------------------------------------------------------------------------
  Total     -60.21452    -2.68063    -0.29702    -0.86017     0.25551     0.06488
  in kB    -172.16840    -7.66461    -0.84925    -2.45944     0.73057     0.18550
  external pressure =      -60.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.67 kB
  total pressure  =    -59.56 kB
  Total+kin.  -171.610      -6.333      -0.725      -2.333       0.625       0.212


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.13221552 eV

  energy  without entropy=      -62.13774835  energy(sigma->0) =      -62.13359872
  enthalpy is  TOTEN    =       -62.13218054 eV   P V=        0.00003497

 d Force =-0.1374059E-01[-0.296E-01, 0.213E-02]  d Energy =-0.1353874E-01-0.202E-03
 d Force =-0.2435190E+01[-0.250E+01,-0.237E+01]  d Ewald  =-0.2434997E+01-0.193E-03


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


    POTLOK:  cpu time    0.1629: real time    0.1630


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.132181  see above
  kinetic energy EKIN   =         0.339569
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.38 K)
  nose potential ES     =         0.004471
  nose kinetic   EPS    =         0.000249
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787891 eV

  maximum distance moved by ions :      0.35E-02

    WAVPRE:  cpu time    0.0364: real time    0.0364
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0378: real time    0.0378
     LOOP+:  cpu time    8.3004: real time    8.3027


--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1620: real time    0.1620
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6299: real time    0.6299
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0566
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8570: real time    0.8570

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2843211E-01  (-0.1244346E+00)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5607030 magnetization 

  free energy =  -0.615144482592E+02  energy without entropy=  -0.615199548254E+02


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




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7783: real time    0.7784
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0568: real time    0.0568
    MIXING:  cpu time    0.0286: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time    1.0234: real time    1.0236

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.7796953E-03  (-0.2375071E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5608905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7694
  3.6319  0.8114  0.8114  0.5866  0.5866  0.7791  0.7791  0.7923  0.7923  0.8040
  0.9556  0.9556  1.0713  1.2436  1.2436  1.3439  1.3439  1.6666  1.6666  2.7554
  2.7554  1.8551  1.9901  1.9901  2.2097  2.2097  2.7013  2.3716  2.3716  2.5205
  2.5205  2.5441  2.4742  2.4742  2.4205  2.2970  2.2970  2.1452  2.2388

  free energy =  -0.615152279545E+02  energy without entropy=  -0.615207340635E+02


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




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1627: real time    0.1627
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7533: real time    0.7533
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0580: real time    0.0580
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    1.0040: real time    1.0040

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.1581139E-03  (-0.1491280E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5608071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7598
  3.5930  0.8726  0.8726  0.6322  0.6322  0.8400  0.8400  0.7326  0.8800  0.8800
  0.8576  0.9838  1.5713  1.5713  1.3978  1.3978  1.5719  1.5719  2.7595  2.7595
  2.2026  2.2026  2.0990  2.0990  1.9659  2.0109  2.5369  2.5369  2.5240  2.5240
  2.3295  2.3295  2.2449  2.3149  2.4555

  free energy =  -0.615153860684E+02  energy without entropy=  -0.615208921772E+02


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




--------------------------------------- Iteration     44(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8612: real time    0.8612
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0246: real time    0.0246
    --------------------------------------------
      LOOP:  cpu time    1.1022: real time    1.1022

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.1627410E-04  (-0.5510015E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5608352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7456
  3.6277  0.8417  0.8417  0.9782  0.9782  0.6109  0.6109  0.8452  0.8452  0.8849
  0.8849  0.8658  0.9822  1.3785  1.3785  1.6068  1.6068  1.5622  1.5622  2.7249
  2.7249  2.1991  2.1991  1.9634  1.9634  1.9425  2.5653  2.5653  2.3450  2.3450
  2.5483  2.5129  2.4233  2.4233  2.2333  2.2685

  free energy =  -0.615154023425E+02  energy without entropy=  -0.615209084529E+02


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




--------------------------------------- Iteration     44(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1558: real time    0.1558
    SETDIJ:  cpu time    0.0030: real time    0.0031
     EDDAV:  cpu time    0.5843: real time    0.5844
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0653: real time    0.0653
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    0.8350: real time    0.8350

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2102402E-05  (-0.1275472E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5608347 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7494
  3.6433  0.8552  0.8552  0.5554  0.7168  0.7168  0.8566  0.8566  0.9263  0.9263
  1.3258  1.3258  0.9202  0.9202  1.5662  1.5662  1.4473  1.4473  1.4163  2.2336
  2.2336  2.7269  2.7269  1.8171  1.9379  1.9379  1.9151  2.5711  2.5711  2.4006
  2.4006  2.5565  2.5133  2.4245  2.4245  2.2270  2.2644

  free energy =  -0.615154044449E+02  energy without entropy=  -0.615209105557E+02


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




--------------------------------------- Iteration     44(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1688: real time    0.1689
    SETDIJ:  cpu time    0.0038: real time    0.0038
     EDDAV:  cpu time    0.6215: real time    0.6217
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7942: real time    0.7946

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.6184832E-06  (-0.8194375E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5608347 magnetization 

  free energy =  -0.615154038265E+02  energy without entropy=  -0.615209099369E+02


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




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


    CHARGE:  cpu time    0.0559: real time    0.0559
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1753: real time    0.1753
    STRESS:  cpu time    0.4368: real time    0.4368
    FORCOR:  cpu time    0.1634: real time    0.1634
    FORHAR:  cpu time    0.0428: real time    0.0428
    MIXING:  cpu time    0.0277: real time    0.0278
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59062

 E6    (eV) :    -0.4045
 E8    (eV) :    -0.1862
 % E8        : 31.52
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4581.13426  4835.23984 -5626.69373     2.46640    16.24764    -3.11538
  Hartree  4664.69286  4706.17576 -4606.82620     2.17707     3.01510    -1.12406
  E(xc)    -111.59693  -111.50918  -115.65188     0.00866     0.05343    -0.01097
  Local   -9606.70455 -9866.21023  9835.70730    -4.92074   -17.01127     4.10444
  n-local    -7.61300   -18.22371   -17.57839     0.05897    -0.52366     0.01295
  augment    -2.07269    -2.09549    -1.89243     0.00156    -0.00832    -0.00040
  Kinetic   413.35736   446.62703   523.25494    -0.45193    -1.40543     0.19821
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.22487    -0.47763    -0.00087    -0.00116    -0.00737     0.00393
  -------------------------------------------------------------------------------------
  Total     -59.64521    -1.09125    -0.29890    -0.66117     0.36011     0.06871
  in kB    -170.54058    -3.12015    -0.85463    -1.89045     1.02963     0.19646
  external pressure =      -58.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.63 kB
  total pressure  =    -57.54 kB
  Total+kin.  -169.905      -1.968      -0.748      -1.692       0.977       0.230


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.10602397 eV

  energy  without entropy=      -62.11153008  energy(sigma->0) =      -62.10740050
  enthalpy is  TOTEN    =       -62.10598900 eV   P V=        0.00003497

 d Force =-0.2635222E-01[-0.408E-01,-0.119E-01]  d Energy =-0.2619155E-01-0.161E-03
 d Force =-0.2327566E+01[-0.239E+01,-0.227E+01]  d Ewald  =-0.2327476E+01-0.907E-04


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


    POTLOK:  cpu time    0.1565: real time    0.1566


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.105989  see above
  kinetic energy EKIN   =         0.313769
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.43 K)
  nose potential ES     =         0.004620
  nose kinetic   EPS    =         0.000259
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787341 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.0363: real time    0.0363
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0421: real time    0.0421
     LOOP+:  cpu time    6.7725: real time    6.7733


--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1624: real time    0.1624
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6195: real time    0.6196
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0565: real time    0.0566
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8470: real time    0.8472

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.3118962E-01  (-0.1079714E+00)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5640698 magnetization 

  free energy =  -0.614842148240E+02  energy without entropy=  -0.614897404204E+02


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




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1647: real time    0.1647
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7810: real time    0.7810
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    1.0311: real time    1.0312

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.6751040E-03  (-0.1941874E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5642224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7122
  3.6500  0.8604  0.8604  0.5329  0.5329  1.4881  1.4881  0.8324  0.8324  0.6940
  0.8068  0.8207  0.8207  0.8704  0.8704  1.1805  1.1805  1.4591  1.4591  1.7007
  1.7007  2.2305  2.2305  1.9218  1.9218  2.0182  2.0182  2.7174  2.7174  2.1967
  2.3792  2.3792  2.5543  2.5543  2.5540  2.5540  2.4280  2.4280  2.3289

  free energy =  -0.614848899280E+02  energy without entropy=  -0.614904117252E+02


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




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1608
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7326: real time    0.7326
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0284: real time    0.0284
    --------------------------------------------
      LOOP:  cpu time    0.9803: real time    0.9804

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.1400385E-03  (-0.1244164E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5641491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7111
  0.6079  0.6079  1.1846  1.1846  0.6275  0.6275  0.9276  0.9276  0.7914  0.7914
  1.0100  1.1289  1.1289  1.4244  1.4244  1.7754  1.7754  2.8239  2.1545  2.1545
  1.9156  1.9156  2.6220  2.6220  2.0431  2.1680  2.1680  2.4599  2.4599  2.5628
  2.4923  2.4464  2.4464  2.1511  2.3354

  free energy =  -0.614850299665E+02  energy without entropy=  -0.614905518452E+02


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




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1644: real time    0.1645
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8730: real time    0.8730
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0305: real time    0.0305
    --------------------------------------------
      LOOP:  cpu time    1.1244: real time    1.1244

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.7697057E-05  (-0.5338867E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5641637 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7007
  0.4500  0.8929  0.8929  0.6667  0.6667  0.8305  0.8305  0.7506  0.7506  1.2775
  1.2775  0.9913  0.9913  1.2078  1.4345  1.4345  1.8700  1.8700  2.0870  2.0870
  2.8562  1.9184  1.9184  2.0095  2.6185  2.6185  2.4735  2.4735  2.5597  2.5090
  2.5090  2.2454  2.2454  2.2943  2.2943  2.4228

  free energy =  -0.614850376636E+02  energy without entropy=  -0.614905595048E+02


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




--------------------------------------- Iteration     45(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1753: real time    0.1753
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5734: real time    0.5734
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.8308: real time    0.8309

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.1785328E-05  (-0.6930661E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5641628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7098
  1.2210  1.2210  0.6475  0.6475  0.5795  0.6572  0.8626  0.8626  0.8654  0.8654
  0.9322  1.0512  1.1431  1.1431  1.3250  1.3250  2.2900  2.2900  2.8528  1.5311
  1.7755  1.7755  2.7382  1.9375  1.9375  2.6006  2.6006  2.0569  2.3965  2.3965
  2.1946  2.1946  2.4174  2.4174  2.5596  2.4757  2.4757

  free energy =  -0.614850358782E+02  energy without entropy=  -0.614905577430E+02


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




--------------------------------------- Iteration     45(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1625: real time    0.1627
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5820: real time    0.5821
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    0.8299: real time    0.8300

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3300877E-05  (-0.2780024E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5641608 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7165
  0.6093  0.6093  0.6228  0.6228  1.1335  1.1335  0.8227  0.8227  0.7496  1.1286
  1.1286  0.8692  0.9714  0.9714  1.7479  1.7479  1.3787  2.1699  2.1699  1.6155
  1.7904  1.7904  2.8498  1.9720  1.9720  2.7462  2.3151  2.3151  2.0964  2.6338
  2.6338  2.5186  2.5186  2.5623  2.2992  2.3747  2.3747  2.4396

  free energy =  -0.614850391791E+02  energy without entropy=  -0.614905610439E+02


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




--------------------------------------- Iteration     45(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1604
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5816: real time    0.5817
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0299: real time    0.0299
    --------------------------------------------
      LOOP:  cpu time    0.8301: real time    0.8303

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1268318E-05  (-0.1452177E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5641599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7113
  0.6462  0.6462  0.8863  0.8863  0.5511  0.6183  0.7487  0.7487  0.8629  0.8629
  0.9817  1.1143  1.1143  1.2462  1.2462  1.8872  1.8872  2.0502  2.0502  1.4987
  2.8525  1.6733  1.8511  1.8511  2.7503  2.0086  2.0086  2.3025  2.3025  2.6324
  2.6324  2.5193  2.5193  2.5607  2.2180  2.2180  2.4309  2.4309  2.4427

  free energy =  -0.614850404474E+02  energy without entropy=  -0.614905622737E+02


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




--------------------------------------- Iteration     45(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1656: real time    0.1656
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5736: real time    0.5737
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.8233: real time    0.8235

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1020453E-05  (-0.1355229E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5641597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7755
  0.5371  0.7364  0.7364  0.8785  0.8785  0.7916  0.8800  0.8800  0.9964  0.9964
  1.4186  1.4186  1.3191  2.1098  2.1098  1.4883  1.7027  1.7027  2.3246  2.3246
  1.7684  2.7069  2.7069  2.0128  2.6601  2.6601  2.4091  2.4091  2.2150  2.2150
  2.3782  2.3782  2.3831  2.4873  2.5213

  free energy =  -0.614850414679E+02  energy without entropy=  -0.614905632940E+02


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




--------------------------------------- Iteration     45(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1683: real time    0.1683
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.5750: real time    0.5750
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7458: real time    0.7458

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5333404E-06  (-0.3923806E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5641597 magnetization 

  free energy =  -0.614850420012E+02  energy without entropy=  -0.614905638414E+02


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




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


    CHARGE:  cpu time    0.0537: real time    0.0537
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1628: real time    0.1628
    STRESS:  cpu time    0.4404: real time    0.4404
    FORCOR:  cpu time    0.1635: real time    0.1635
    FORHAR:  cpu time    0.0437: real time    0.0437
    MIXING:  cpu time    0.0284: real time    0.0284
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59160

 E6    (eV) :    -0.4051
 E8    (eV) :    -0.1865
 % E8        : 31.52
    FORVDW:  cpu time    0.0055: real time    0.0055

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4577.70528  4840.72814 -5626.74197     0.72195    16.19829    -3.18444
  Hartree  4664.85395  4707.65244 -4606.65127     1.80342     2.96311    -1.15289
  E(xc)    -111.71472  -111.59720  -115.75183     0.00068     0.05253    -0.01132
  Local   -9603.86769 -9871.76450  9835.14617    -2.88501   -16.83824     4.19558
  n-local    -7.75350   -18.37460   -17.76328     0.05673    -0.51352     0.01024
  augment    -2.08748    -2.12223    -1.90407     0.00089    -0.00907    -0.00037
  Kinetic   414.53556   446.82656   523.98824    -0.19265    -1.41503     0.21030
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.23777    -0.48176    -0.00096     0.00514    -0.00682     0.00306
  -------------------------------------------------------------------------------------
  Total     -59.18403     0.24919    -0.29661    -0.48886     0.43126     0.07016
  in kB    -169.22195     0.71250    -0.84809    -1.39776     1.23307     0.20061
  external pressure =      -56.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.58 kB
  total pressure  =    -55.88 kB
  Total+kin.  -168.505       1.622      -0.747      -1.146       1.208       0.236


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.07663831 eV

  energy  without entropy=      -62.08216015  energy(sigma->0) =      -62.07801877
  enthalpy is  TOTEN    =       -62.07660333 eV   P V=        0.00003497

 d Force =-0.2949277E-01[-0.416E-01,-0.174E-01]  d Energy =-0.2938566E-01-0.107E-03
 d Force =-0.2011048E+01[-0.205E+01,-0.197E+01]  d Ewald  =-0.2011071E+01 0.229E-04


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


    POTLOK:  cpu time    0.1677: real time    0.1677


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.076603  see above
  kinetic energy EKIN   =         0.284950
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.56 K)
  nose potential ES     =         0.004770
  nose kinetic   EPS    =         0.000255
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786628 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.0362: real time    0.0362
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    9.1965: real time    9.1975


--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6114: real time    0.6114
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8333: real time    0.8334

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2232458E-01  (-0.9185437E-01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5664867 magnetization 

  free energy =  -0.614627168832E+02  energy without entropy=  -0.614682675074E+02


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




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1582: real time    0.1583
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7478: real time    0.7478
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.9896: real time    0.9896

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.6892182E-03  (-0.1521238E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5666488 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7420
  0.5295  0.7668  0.7668  0.6574  0.6574  0.8143  0.8143  1.0381  1.0381  1.0039
  1.0039  1.1516  1.1516  1.5664  1.5664  2.4359  2.4359  2.8832  1.4306  1.5654
  2.0765  2.0765  1.7747  1.9834  1.9834  2.6066  2.6066  2.6091  2.5968  2.5017
  2.5017  2.4982  2.4143  2.4143  2.1840  2.1840  2.1664

  free energy =  -0.614634061014E+02  energy without entropy=  -0.614689534335E+02


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




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1583
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7305: real time    0.7305
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0536: real time    0.0536
    MIXING:  cpu time    0.0334: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time    0.9778: real time    0.9779

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.1393690E-03  (-0.1110771E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5666114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7148
  0.4230  0.7666  0.7666  0.6608  0.7764  0.7764  0.7744  0.7744  1.0716  1.0716
  0.9834  0.9834  1.1358  1.1358  1.6316  1.6316  2.4340  2.4340  1.5157  1.5157
  2.8896  1.8871  1.8871  2.0241  2.0241  1.9724  2.0517  2.1507  2.1507  2.6008
  2.6008  2.6810  2.6643  2.3786  2.3786  2.5155  2.5155  2.5289

  free energy =  -0.614635454704E+02  energy without entropy=  -0.614690926526E+02


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




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1547: real time    0.1547
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8900: real time    0.8901
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    1.1319: real time    1.1320

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.1477877E-04  (-0.4402692E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5666216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6995
  1.0704  1.0704  0.5550  0.6081  0.6081  1.0256  1.0256  0.7685  0.7685  0.7281
  1.4082  1.4082  0.8295  0.9945  0.9945  1.1575  1.1575  1.5290  1.5290  2.4538
  2.4538  1.7492  1.9393  1.9393  2.8764  2.8176  2.0390  2.0390  2.2200  2.2200
  2.6332  2.6332  2.5176  2.5176  2.6028  2.3495  2.3495  2.1743  2.5211

  free energy =  -0.614635602491E+02  energy without entropy=  -0.614691076559E+02


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




--------------------------------------- Iteration     46(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7350: real time    0.7351
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.8946: real time    0.8947

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.1998765E-06  (-0.3361155E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5666216 magnetization 

  free energy =  -0.614635604490E+02  energy without entropy=  -0.614691079231E+02


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




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


    CHARGE:  cpu time    0.0553: real time    0.0553
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1615: real time    0.1615
    STRESS:  cpu time    0.4358: real time    0.4358
    FORCOR:  cpu time    0.1641: real time    0.1641
    FORHAR:  cpu time    0.0427: real time    0.0427
    MIXING:  cpu time    0.0284: real time    0.0284
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59222

 E6    (eV) :    -0.4055
 E8    (eV) :    -0.1867
 % E8        : 31.52
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4575.60924  4844.48515 -5626.90643    -0.98891    15.76319    -3.24780
  Hartree  4665.03477  4708.73157 -4606.56872     1.45079     2.85982    -1.17690
  E(xc)    -111.79683  -111.65943  -115.82247    -0.00662     0.05070    -0.01162
  Local   -9602.21603 -9875.64988  9834.91693    -0.93102   -16.31900     4.27592
  n-local    -7.86765   -18.49132   -17.90434     0.05215    -0.49474     0.00847
  augment    -2.09829    -2.14145    -1.91264     0.00048    -0.00922    -0.00033
  Kinetic   415.34200   446.98819   524.52674     0.05342    -1.38560     0.21868
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25057    -0.48590    -0.00104     0.01088    -0.00617     0.00234
  -------------------------------------------------------------------------------------
  Total     -58.86100     1.15928    -0.28962    -0.35883     0.45900     0.06877
  in kB    -168.29834     3.31468    -0.82810    -1.02599     1.31238     0.19663
  external pressure =      -55.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.52 kB
  total pressure  =    -54.75 kB
  Total+kin.  -167.502       3.984      -0.720      -0.748       1.281       0.230


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.05577677 eV

  energy  without entropy=      -62.06132424  energy(sigma->0) =      -62.05716363
  enthalpy is  TOTEN    =       -62.05574179 eV   P V=        0.00003497

 d Force =-0.2089376E-01[-0.302E-01,-0.116E-01]  d Energy =-0.2086154E-01-0.322E-04
 d Force =-0.1496410E+01[-0.152E+01,-0.147E+01]  d Ewald  =-0.1496515E+01 0.105E-03


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


    POTLOK:  cpu time    0.1618: real time    0.1618


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.055742  see above
  kinetic energy EKIN   =         0.264610
  kin. lattice  EKIN_LAT=         0.000000  (temperature  255.89 K)
  nose potential ES     =         0.004917
  nose kinetic   EPS    =         0.000239
  ---------------------------------------------------
  total energy   ETOTAL =       -61.785976 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.0365: real time    0.0365
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    5.9702: real time    5.9705


--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1565: real time    0.1565
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6158: real time    0.6158
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8368: real time    0.8368

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.3194408E-02  (-0.8201684E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5677572 magnetization 

  free energy =  -0.614603658410E+02  energy without entropy=  -0.614659314053E+02


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




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7412: real time    0.7412
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.9840: real time    0.9840

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.7861226E-03  (-0.1196156E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5679696 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6834
  1.1665  1.1665  0.6600  0.6600  0.5949  0.5949  1.0842  1.0842  0.8600  0.8600
  0.9275  1.0135  1.0135  1.4933  1.4933  1.4027  1.5021  1.5021  2.0540  2.0540
  1.7515  1.7515  2.8282  2.6524  2.6524  1.9745  1.9745  2.4053  2.4053  2.1338
  2.2576  2.5360  2.5360  2.5407  2.5407  2.4734

  free energy =  -0.614611519635E+02  energy without entropy=  -0.614667171435E+02


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




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1571
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8139: real time    0.8139
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0270: real time    0.0270
    --------------------------------------------
      LOOP:  cpu time    1.0575: real time    1.0576

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.8625739E-04  (-0.8585089E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5679321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6603
  1.1520  1.1520  0.6967  0.6967  0.6288  0.6288  0.6862  0.7941  0.7941  1.0998
  1.0998  0.9084  0.9431  1.4521  1.4521  1.2120  1.3998  1.4941  1.4941  1.7847
  1.7847  2.0602  2.0602  2.8419  2.6504  2.6504  1.9556  2.1105  2.1105  2.3648
  2.3648  2.2656  2.5983  2.5335  2.5335  2.4986  2.4786

  free energy =  -0.614612382209E+02  energy without entropy=  -0.614668029468E+02


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




--------------------------------------- Iteration     47(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1604
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8114: real time    0.8114
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    1.0552: real time    1.0552

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.9448889E-05  (-0.3439061E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5679448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6580
  1.1794  1.1794  0.4393  0.7751  0.7751  0.6418  0.6418  0.9964  0.9964  0.8342
  0.8342  0.9380  1.0851  1.0851  1.4768  1.4768  1.2260  1.3580  1.5728  1.5728
  1.8729  1.8729  2.8011  2.7215  2.7215  2.1114  2.1114  2.4426  2.4426  2.4837
  2.4837  2.5627  2.5627  2.4997  2.2881  1.9458  1.9458  2.0492

  free energy =  -0.614612476698E+02  energy without entropy=  -0.614668125146E+02


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




--------------------------------------- Iteration     47(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1550: real time    0.1550
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5694: real time    0.5695
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0343: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time    0.8161: real time    0.8161

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4528741E-05  (-0.1111902E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5679466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6673
  1.1544  1.1544  0.4775  0.7901  0.7901  1.0741  1.0741  0.6218  0.7016  0.7016
  0.8427  0.8427  1.0058  1.0058  1.4684  1.4684  2.8517  2.7124  2.7124  1.8436
  1.8436  2.3085  2.3085  2.6123  2.6123  2.5186  2.5186  2.5456  2.3971  2.3971
  2.3108  2.0365  2.0365  1.7799  1.7799  1.8367  1.4211  1.2341  1.2341

  free energy =  -0.614612521986E+02  energy without entropy=  -0.614668171876E+02


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




--------------------------------------- Iteration     47(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5749: real time    0.5749
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.8177: real time    0.8177

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3743051E-05  (-0.3755841E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5679475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6830
  1.0906  1.0906  0.4722  0.7710  0.7710  0.7067  0.7067  1.1517  1.1517  0.9504
  0.9504  0.9686  0.9686  1.6156  1.6156  2.2275  2.2275  2.6445  2.6445  2.7468
  2.6945  2.6187  2.0053  2.0053  2.4472  2.4472  2.3643  2.3643  2.0846  2.0846
  1.7270  1.7270  1.5025  1.7543  1.6047

  free energy =  -0.614612559416E+02  energy without entropy=  -0.614668208575E+02


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




--------------------------------------- Iteration     47(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1551: real time    0.1551
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6214: real time    0.6216
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.8583: real time    0.8585

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2268478E-05  (-0.1368361E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5679483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6844
  1.1264  1.1264  0.4654  0.7698  0.7698  0.7065  0.7065  1.1534  1.1534  0.9452
  0.9452  0.9641  0.9641  2.8711  2.7010  2.6254  2.5737  2.5737  2.5422  2.5422
  2.2723  2.2723  1.5128  1.5128  2.0414  2.0414  2.4107  2.3360  2.1110  2.1110
  1.7657  1.7657  1.3433  1.7558  1.5716  1.5903

  free energy =  -0.614612582101E+02  energy without entropy=  -0.614668231217E+02


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




--------------------------------------- Iteration     47(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1582: real time    0.1582
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5772: real time    0.5774
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    0.8195: real time    0.8197

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2181582E-05  (-0.8621065E-08)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5679485 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6929
  0.9096  0.9096  3.0882  0.4630  0.8033  0.8033  0.7097  0.7097  1.1454  1.1454
  0.9226  0.9226  1.0232  1.0557  1.0557  1.5579  1.5579  2.3022  2.3022  2.7351
  2.6536  2.6536  2.5778  2.5778  2.4715  2.4715  2.3652  2.3652  1.9571  1.9571
  2.1251  2.1251  1.4947  1.4947  1.7221  1.7221  1.7822

  free energy =  -0.614612603917E+02  energy without entropy=  -0.614668252836E+02


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




--------------------------------------- Iteration     47(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5850: real time    0.5853
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    0.8284: real time    0.8288

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1028779E-05  (-0.5756890E-08)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5679485 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7119
  3.9398  1.0871  1.0871  2.7574  2.6182  2.6182  2.6138  2.6138  2.5443  2.5443
  0.4487  2.4120  2.4120  2.2932  2.1934  2.1062  2.1062  1.9678  1.9678  1.6299
  1.6299  0.7393  0.7393  0.6816  0.6816  1.0144  1.0144  1.0894  1.0894  1.0467
  1.0467  1.0047  1.0047  1.7689  1.7689  1.4985  1.4985  1.7733

  free energy =  -0.614612614204E+02  energy without entropy=  -0.614668263228E+02


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




--------------------------------------- Iteration     47(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5830: real time    0.5833
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7441: real time    0.7443

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2420666E-07  (-0.3735131E-08)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5679485 magnetization 

  free energy =  -0.614612614447E+02  energy without entropy=  -0.614668263667E+02


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




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


    CHARGE:  cpu time    0.0557: real time    0.0557
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1634: real time    0.1634
    STRESS:  cpu time    0.4433: real time    0.4435
    FORCOR:  cpu time    0.1634: real time    0.1634
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0283: real time    0.0283
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59247

 E6    (eV) :    -0.4057
 E8    (eV) :    -0.1868
 % E8        : 31.52
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4575.02687  4846.16657 -5627.17528    -2.64555    14.94915    -3.30974
  Hartree  4665.19114  4709.32814 -4606.58511     1.12720     2.70768    -1.19623
  E(xc)    -111.83517  -111.68939  -115.85671    -0.01310     0.04801    -0.01188
  Local   -9601.85133 -9877.56167  9835.04666     0.90814   -15.46361     4.34909
  n-local    -7.94563   -18.56281   -17.98747     0.04571    -0.46762     0.00773
  augment    -2.10394    -2.15064    -1.91730     0.00044    -0.00876    -0.00026
  Kinetic   415.69990   447.07478   524.81131     0.28204    -1.31820     0.22377
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26268    -0.48979    -0.00112     0.01570    -0.00548     0.00183
  -------------------------------------------------------------------------------------
  Total     -58.69849     1.49755    -0.28267    -0.27944     0.44118     0.06431
  in kB    -167.83368     4.28187    -0.80821    -0.79898     1.26143     0.18388
  external pressure =      -54.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.50 kB
  total pressure  =    -54.29 kB
  Total+kin.  -166.964       4.788      -0.682      -0.532       1.187       0.210


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.05373423 eV

  energy  without entropy=      -62.05929915  energy(sigma->0) =      -62.05512546
  enthalpy is  TOTEN    =       -62.05369926 eV   P V=        0.00003497

 d Force =-0.2036220E-02[-0.932E-02, 0.525E-02]  d Energy =-0.2042535E-02 0.631E-05
 d Force =-0.8300916E+00[-0.841E+00,-0.819E+00]  d Ewald  =-0.8302045E+00 0.113E-03


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


    POTLOK:  cpu time    0.1687: real time    0.1687


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.053699  see above
  kinetic energy EKIN   =         0.262746
  kin. lattice  EKIN_LAT=         0.000000  (temperature  254.08 K)
  nose potential ES     =         0.005058
  nose kinetic   EPS    =         0.000217
  ---------------------------------------------------
  total energy   ETOTAL =       -61.785679 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.0359: real time    0.0359
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0383: real time    0.0383
     LOOP+:  cpu time    9.9771: real time    9.9785


--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1650: real time    0.1659
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6148: real time    0.6149
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0577: real time    0.0577
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8461: real time    0.8472

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2048142E-01  (-0.8275829E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5678001 magnetization 

  free energy =  -0.614817428371E+02  energy without entropy=  -0.614873109342E+02


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




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7543: real time    0.7545
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0488: real time    0.0488
    --------------------------------------------
      LOOP:  cpu time    1.0188: real time    1.0190

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.8842301E-03  (-0.1118550E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5680512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7547
  3.9501  1.1036  1.1036  0.5539  0.6646  0.6646  1.9785  1.9785  0.7738  0.8816
  0.8816  1.0887  1.0887  1.1559  1.1559  1.2550  1.2550  2.6528  2.6528  2.6376
  2.5602  2.5602  2.5339  2.5339  2.4704  2.2768  2.2768  1.6067  1.6067  2.1673
  2.1673  1.9463  1.9463  1.5041  1.7797

  free energy =  -0.614826270672E+02  energy without entropy=  -0.614881975470E+02


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




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1682: real time    0.1685
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8449: real time    0.8451
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    1.0946: real time    1.0952

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.5673099E-04  (-0.6039620E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5680159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7277
  3.8957  0.6102  0.6102  0.9410  0.9410  0.5607  2.0024  2.0024  0.8309  0.8309
  0.8842  0.8842  1.1722  1.1722  1.1631  1.1631  1.2870  1.2870  1.5418  1.5418
  1.7833  1.7833  1.9358  1.9358  2.2758  2.2758  2.1402  2.1402  2.5974  2.5974
  2.6291  2.6291  2.6213  2.5226  2.5226  2.4849

  free energy =  -0.614826837981E+02  energy without entropy=  -0.614882537292E+02


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




--------------------------------------- Iteration     48(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1649: real time    0.1649
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8747: real time    0.8752
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0268: real time    0.0268
    --------------------------------------------
      LOOP:  cpu time    1.1264: real time    1.1270

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.7209938E-05  (-0.2774910E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5680264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7261
  4.2493  1.1626  1.1626  0.6024  0.6024  0.5755  0.8275  0.8275  1.9565  1.9565
  0.7250  0.9275  0.9275  1.2017  1.2017  1.0311  1.1399  1.2368  1.5483  1.5483
  1.4922  1.7946  1.7946  1.9374  1.9374  2.1408  2.1408  2.2738  2.2738  2.6192
  2.6192  2.6444  2.6444  2.6261  2.5154  2.5154  2.4846

  free energy =  -0.614826910081E+02  energy without entropy=  -0.614882608039E+02


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




--------------------------------------- Iteration     48(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1668: real time    0.1668
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6234: real time    0.6236
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.8761: real time    0.8764

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4113326E-05  (-0.1126645E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5680274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7424
  4.5419  0.5118  0.5118  0.8139  0.8139  0.7021  1.6184  1.6184  0.8575  0.8575
  0.9144  0.9144  1.0059  1.2664  1.2664  1.1295  1.8180  1.8180  2.6684  2.6684
  2.5875  2.5875  2.6072  2.5414  2.5414  2.4647  2.2563  2.2563  2.3382  1.2946
  1.5607  1.5607  2.0766  1.9582  1.9582  1.8097  1.8097  1.6865

  free energy =  -0.614826951214E+02  energy without entropy=  -0.614882650199E+02


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




--------------------------------------- Iteration     48(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1570
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5810: real time    0.5811
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0318: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time    0.8283: real time    0.8284

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2831730E-05  (-0.1518749E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5680281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7399
  4.5603  0.4927  0.4927  0.9071  0.9071  0.6737  0.6737  0.8329  0.8329  1.9231
  1.9231  0.9758  0.9758  1.1989  1.1989  1.1111  1.1111  1.2952  1.5367  1.5367
  1.6891  1.6891  2.6861  2.6861  2.5411  2.5411  2.5946  2.5458  2.5458  2.4860
  2.2594  2.2594  2.3800  2.2371  2.0356  2.0356  1.8666  1.8666  1.7531

  free energy =  -0.614826979531E+02  energy without entropy=  -0.614882679780E+02


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




--------------------------------------- Iteration     48(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1663: real time    0.1664
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6010: real time    0.6012
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7694: real time    0.7696

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.8321681E-06  (-0.4158963E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5680281 magnetization 

  free energy =  -0.614826971210E+02  energy without entropy=  -0.614882671020E+02


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




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


    CHARGE:  cpu time    0.0555: real time    0.0555
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1620: real time    0.1620
    STRESS:  cpu time    0.4350: real time    0.4350
    FORCOR:  cpu time    0.1662: real time    0.1662
    FORHAR:  cpu time    0.0431: real time    0.0431
    MIXING:  cpu time    0.0281: real time    0.0281
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59239

 E6    (eV) :    -0.4057
 E8    (eV) :    -0.1867
 % E8        : 31.52
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4576.01008  4845.62959 -5627.53020    -4.20560    13.79540    -3.37110
  Hartree  4665.29630  4709.41164 -4606.70353     0.84091     2.51157    -1.21016
  E(xc)    -111.82585  -111.68357  -115.85085    -0.01861     0.04450    -0.01208
  Local   -9602.78417 -9877.38136  9835.53620     2.58626   -14.30563     4.41480
  n-local    -7.98243   -18.58308   -18.00649     0.03817    -0.43294     0.00796
  augment    -2.10396    -2.14862    -1.91763     0.00078    -0.00782    -0.00021
  Kinetic   415.57887   447.07003   524.81884     0.48725    -1.21565     0.22631
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.27435    -0.49347    -0.00119     0.01943    -0.00476     0.00153
  -------------------------------------------------------------------------------------
  Total     -58.70317     1.20350    -0.27249    -0.25141     0.38468     0.05705
  in kB    -167.84705     3.44112    -0.77912    -0.71884     1.09991     0.16312
  external pressure =      -55.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.52 kB
  total pressure  =    -54.54 kB
  Total+kin.  -166.914       3.910      -0.624      -0.500       0.951       0.176


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.07508842 eV

  energy  without entropy=      -62.08065841  energy(sigma->0) =      -62.07648092
  enthalpy is  TOTEN    =       -62.07505345 eV   P V=        0.00003497

 d Force = 0.2138726E-01[ 0.143E-01, 0.284E-01]  d Energy = 0.2135419E-01 0.331E-04
 d Force =-0.9126667E-01[-0.955E-01,-0.870E-01]  d Ewald  =-0.9130483E-01 0.382E-04


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


    POTLOK:  cpu time    0.1576: real time    0.1576


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.075053  see above
  kinetic energy EKIN   =         0.283746
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.39 K)
  nose potential ES     =         0.005193
  nose kinetic   EPS    =         0.000201
  ---------------------------------------------------
  total energy   ETOTAL =       -61.785914 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.0365: real time    0.0365
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0387: real time    0.0387
     LOOP+:  cpu time    7.7020: real time    7.7050


--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1599
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6211: real time    0.6212
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8452: real time    0.8453

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.4014099E-01  (-0.9479542E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5666582 magnetization 

  free energy =  -0.615228389449E+02  energy without entropy=  -0.615284011720E+02


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




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1536: real time    0.1536
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7785: real time    0.7785
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    1.0154: real time    1.0155

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.9954814E-03  (-0.1385085E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5668554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7437
  3.6149  0.5896  0.5896  0.6380  0.6380  0.8966  0.8966  1.6178  1.6178  0.7777
  1.2596  1.2596  0.9807  0.9807  1.0212  1.1423  1.5704  1.5704  2.2846  2.2846
  1.7327  1.9581  1.9581  1.8686  2.0994  2.0994  2.7434  2.1908  2.1908  2.6483
  2.5662  2.5662  2.5221  2.5221  2.4700  2.4076

  free energy =  -0.615238344263E+02  energy without entropy=  -0.615293998115E+02


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




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1527: real time    0.1528
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7647: real time    0.7648
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    1.0021: real time    1.0021

 eigenvalue-minimisations  :   234
 total energy-change (2. order) :-0.6293360E-04  (-0.5371020E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5668848 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7198
  3.6357  0.6008  0.6008  0.6782  0.6782  1.6248  1.6248  0.9045  0.9045  0.6514
  0.7121  1.2647  1.2647  0.9822  0.9822  1.0222  1.1527  2.2805  2.2805  1.5824
  1.5824  1.8741  1.8741  1.7172  2.1942  2.1942  1.8992  2.7302  2.1881  2.1881
  2.6583  2.5657  2.5657  2.5368  2.5368  2.4153  2.4833

  free energy =  -0.615238973599E+02  energy without entropy=  -0.615294627151E+02


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




--------------------------------------- Iteration     49(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1518: real time    0.1519
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8883: real time    0.8886
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    1.1260: real time    1.1263

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.9565167E-05  (-0.2754212E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5668980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7027
  3.6825  1.6075  1.6075  0.7735  0.7735  0.5513  0.5513  0.6298  0.6298  0.7304
  1.0205  1.0205  1.1765  1.1765  0.9909  1.0432  1.0432  1.1783  1.6010  1.6010
  2.1276  2.1276  1.7362  1.9086  1.9086  2.2662  2.2662  2.1930  2.1930  2.1285
  2.6576  2.6141  2.6141  2.4115  2.5791  2.5364  2.5364  2.5080

  free energy =  -0.615239069250E+02  energy without entropy=  -0.615294722130E+02


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




--------------------------------------- Iteration     49(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1561: real time    0.1561
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5871: real time    0.5876
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0294: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time    0.8304: real time    0.8309

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2499683E-05  (-0.4028504E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5668985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7285
  3.7549  0.4795  0.6019  0.6019  0.8015  0.8015  1.5927  1.5927  1.1495  1.1495
  0.7200  0.7788  0.9028  0.9723  0.9723  1.0473  1.0473  1.1790  1.4003  2.1963
  2.1963  1.8823  1.8823  1.7058  1.7058  2.8638  2.3081  2.3081  2.1165  2.2181
  2.2181  2.6458  2.5667  2.5667  2.5908  2.4936  2.4936  2.4910  2.4161

  free energy =  -0.615239094247E+02  energy without entropy=  -0.615294747364E+02


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




--------------------------------------- Iteration     49(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5772: real time    0.5773
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.8218: real time    0.8219

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3575835E-05  (-0.4218807E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5669000 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7562
  3.2829  0.4709  0.6406  0.6406  0.9624  0.9624  1.5464  1.5464  0.7478  0.7478
  1.0421  1.0421  1.2434  1.2434  1.1944  1.7225  1.7225  1.5921  1.5921  1.5277
  1.9481  1.9481  2.5439  2.5439  2.6390  2.6390  2.6334  2.4071  2.4071  2.5607
  2.5607  2.4765  2.2277  2.2277  2.2358

  free energy =  -0.615239130005E+02  energy without entropy=  -0.615294783088E+02


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




--------------------------------------- Iteration     49(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1596
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5935: real time    0.5938
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7550: real time    0.7554

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.8616030E-06  (-0.1143013E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5669000 magnetization 

  free energy =  -0.615239138621E+02  energy without entropy=  -0.615294791367E+02


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




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


    CHARGE:  cpu time    0.0554: real time    0.0554
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1648: real time    0.1648
    STRESS:  cpu time    0.4381: real time    0.4383
    FORCOR:  cpu time    0.1643: real time    0.1643
    FORHAR:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0248: real time    0.0248
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59202

 E6    (eV) :    -0.4054
 E8    (eV) :    -0.1866
 % E8        : 31.52
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4578.47354  4842.96193 -5627.94810    -5.60786    12.36802    -3.42923
  Hartree  4665.33961  4709.00284 -4606.91370     0.59804     2.27797    -1.21770
  E(xc)    -111.77087  -111.64354  -115.80651    -0.02306     0.04027    -0.01225
  Local   -9604.92958 -9875.18491  9836.34578     4.05071   -12.89689     4.46952
  n-local    -7.97901   -18.55134   -17.96316     0.03018    -0.39169     0.00900
  augment    -2.09857    -2.13593    -1.91375     0.00142    -0.00653    -0.00017
  Kinetic   414.99965   446.98146   524.56001     0.66450    -1.08268     0.22712
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.28612    -0.49704    -0.00124     0.02206    -0.00404     0.00141
  -------------------------------------------------------------------------------------
  Total     -58.86899     0.31582    -0.25833    -0.26401     0.30442     0.04771
  in kB    -168.32118     0.90302    -0.73862    -0.75487     0.87042     0.13641
  external pressure =      -56.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.58 kB
  total pressure  =    -55.47 kB
  Total+kin.  -167.340       1.469      -0.546      -0.616       0.626       0.131


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.11593877 eV

  energy  without entropy=      -62.12150405  energy(sigma->0) =      -62.11733009
  enthalpy is  TOTEN    =       -62.11590380 eV   P V=        0.00003497

 d Force = 0.4089233E-01[ 0.318E-01, 0.499E-01]  d Energy = 0.4085035E-01 0.420E-04
 d Force = 0.6220126E+00[ 0.615E+00, 0.629E+00]  d Ewald  = 0.6220922E+00-0.796E-04


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


    POTLOK:  cpu time    0.1587: real time    0.1587


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.115904  see above
  kinetic energy EKIN   =         0.323735
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.06 K)
  nose potential ES     =         0.005325
  nose kinetic   EPS    =         0.000198
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786646 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0380: real time    0.0380
     LOOP+:  cpu time    7.5385: real time    7.5403


--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6195: real time    0.6197
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8454: real time    0.8457

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.4800128E-01  (-0.1145752E+00)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5644607 magnetization 

  free energy =  -0.615719142833E+02  energy without entropy=  -0.615774664965E+02


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




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1619
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7936: real time    0.7936
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    1.0379: real time    1.0379

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1123768E-02  (-0.1880076E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5646885 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7318
  3.3553  0.6301  0.6301  0.4752  1.8025  1.8025  0.6264  0.7666  0.7666  0.7429
  0.9945  0.9945  0.9972  1.1761  1.1761  1.3371  1.3371  1.2694  1.5969  1.5969
  1.6462  2.5321  2.5321  2.6812  2.6812  2.0417  2.0417  1.9643  2.6300  2.5686
  2.5686  2.4843  2.4843  2.3874  2.2582  2.2582  2.2432

  free energy =  -0.615730380518E+02  energy without entropy=  -0.615785934542E+02


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




--------------------------------------- Iteration     50(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1583
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7626: real time    0.7628
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0335: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time    1.0119: real time    1.0121

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.8031732E-04  (-0.7337431E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5647652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7099
  3.3725  0.4554  0.6151  0.6151  0.7534  0.7534  1.0471  1.0471  0.7690  0.7690
  0.7491  1.7993  1.7993  1.0040  1.2007  1.2007  1.2001  1.3454  1.3454  1.5903
  1.5903  1.6843  2.5349  2.5349  2.0286  2.0286  2.6793  2.6793  1.9554  2.6209
  2.5733  2.5733  2.4543  2.4543  2.4085  2.2405  2.2405  2.2630

  free energy =  -0.615731183691E+02  energy without entropy=  -0.615786736222E+02


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




--------------------------------------- Iteration     50(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1615: real time    0.1615
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8723: real time    0.8724
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0326: real time    0.0326
    --------------------------------------------
      LOOP:  cpu time    1.1233: real time    1.1234

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.7824219E-06  (-0.3641008E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5647583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6916
  3.3824  0.4423  0.5938  0.5938  1.1597  1.1597  0.8623  0.8623  0.6767  0.7795
  0.7795  0.7605  1.7787  1.7787  1.0048  1.1865  1.1865  1.1955  1.3786  1.3786
  1.6508  1.6508  1.6127  2.5352  2.5352  2.6715  2.6715  2.0173  2.0173  1.9410
  2.6451  2.5657  2.5657  2.5152  2.2209  2.2209  2.3617  2.3617  2.2713

  free energy =  -0.615731191515E+02  energy without entropy=  -0.615786743690E+02


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




--------------------------------------- Iteration     50(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5817: real time    0.5817
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.8264: real time    0.8264

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4162125E-05  (-0.8255381E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5647568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7517
  1.9224  1.9224  3.1863  0.4390  0.6616  0.6616  0.6861  0.8825  0.8825  0.9260
  0.9260  1.2783  1.2783  1.0265  1.1153  1.2856  1.2856  1.8616  1.8616  1.5848
  1.6997  2.1035  2.1035  2.3116  2.3116  2.5093  2.5093  2.7500  2.6262  2.5866
  2.5866  2.5382  2.4634  2.3110  2.2237

  free energy =  -0.615731233137E+02  energy without entropy=  -0.615786786786E+02


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




--------------------------------------- Iteration     50(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6003: real time    0.6004
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.8419: real time    0.8420

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2853055E-05  (-0.5012977E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5647551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7524
  3.1996  1.9132  1.9132  0.4538  0.6802  0.6802  0.6208  0.6208  1.0133  1.0133
  0.8382  1.2753  1.2753  1.2903  1.2903  1.0471  1.1157  1.1157  1.9271  1.9271
  1.8588  1.8588  2.3243  2.3243  2.4883  2.4883  2.7617  2.1467  2.1467  2.1868
  2.6463  2.6463  2.5502  2.5502  2.5409  2.3561

  free energy =  -0.615731261667E+02  energy without entropy=  -0.615786815679E+02


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




--------------------------------------- Iteration     50(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1584
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5830: real time    0.5830
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    0.8254: real time    0.8256

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1545770E-05  (-0.1346887E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5647551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7630
  3.3106  1.9181  1.9181  0.4588  0.6315  0.6315  0.7103  0.7103  1.1556  1.1556
  0.9584  0.9584  0.9186  1.0469  1.0469  1.3366  1.3366  1.1810  1.8433  1.8433
  1.6887  1.9065  2.0485  2.0485  2.4732  2.4732  2.8002  2.3730  2.3730  2.6825
  2.6220  2.6220  2.2711  2.2711  2.5435  2.5435  2.4183

  free energy =  -0.615731277125E+02  energy without entropy=  -0.615786830736E+02


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




--------------------------------------- Iteration     50(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1606
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5825: real time    0.5828
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    0.8286: real time    0.8289

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1816099E-05  (-0.1040678E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5647562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7617
  3.3106  1.9101  1.9101  0.4588  0.6324  0.6324  0.6994  0.6994  0.9731  0.9731
  1.1883  1.1883  1.3468  1.3468  0.8965  0.9343  1.0191  1.1145  1.2199  1.8907
  1.8907  1.8736  1.8736  2.8278  2.5349  2.5349  2.1565  2.1565  2.3537  2.3537
  2.2607  2.6244  2.6244  2.5977  2.5433  2.5433  2.4768  2.3720

  free energy =  -0.615731295286E+02  energy without entropy=  -0.615786848738E+02


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




--------------------------------------- Iteration     50(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1583
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5893: real time    0.5894
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0312: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time    0.8365: real time    0.8366

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1705033E-05  (-0.2631920E-08)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5647569 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7819
  3.3681  1.9657  1.9657  3.1189  0.4548  0.6303  0.6303  0.6995  0.6995  0.9681
  0.9681  0.8493  1.1509  1.1509  0.9992  0.9992  1.2815  1.2815  1.0700  1.2062
  1.8714  1.8714  2.5545  2.5545  1.7991  1.7991  2.1277  2.1277  2.6128  2.6128
  2.6110  2.6110  2.3877  2.3877  2.5236  2.5236  2.4773  2.2718  2.3130

  free energy =  -0.615731312336E+02  energy without entropy=  -0.615786865839E+02


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




--------------------------------------- Iteration     50(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5839: real time    0.5842
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0305: real time    0.0305
    --------------------------------------------
      LOOP:  cpu time    0.8297: real time    0.8299

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1514853E-05  (-0.2834043E-08)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5647573 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8384
  3.3711  0.4654  0.5923  0.5923  3.1479  1.9287  1.9287  0.9719  0.9719  0.9808
  0.9808  0.9135  1.4628  1.4628  0.9887  1.0864  1.1645  1.3273  2.8715  1.8197
  2.3310  2.3310  2.0285  2.0285  2.3763  2.3763  2.6647  2.1811  2.1811  2.5632
  2.5564  2.4666  2.4666  2.3815  2.3815

  free energy =  -0.615731327485E+02  energy without entropy=  -0.615786880954E+02


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




--------------------------------------- Iteration     50(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1679: real time    0.1679
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5340: real time    0.5342
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7040: real time    0.7041

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.4442418E-06  (-0.8862859E-09)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5647573 magnetization 

  free energy =  -0.615731331927E+02  energy without entropy=  -0.615786885367E+02


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




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


    CHARGE:  cpu time    0.0551: real time    0.0551
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1620: real time    0.1620
    STRESS:  cpu time    0.4406: real time    0.4406
    FORCOR:  cpu time    0.1635: real time    0.1635
    FORHAR:  cpu time    0.0441: real time    0.0441
    MIXING:  cpu time    0.0245: real time    0.0246
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59145

 E6    (eV) :    -0.4050
 E8    (eV) :    -0.1864
 % E8        : 31.52
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4582.20471  4838.46959 -5628.40317    -6.78059    10.74835    -3.47868
  Hartree  4665.33027  4708.16993 -4607.19428     0.40350     2.01446    -1.21729
  E(xc)    -111.67756  -111.57517  -115.73004    -0.02636     0.03548    -0.01235
  Local   -9608.11807 -9871.23124  9837.39937     5.24550   -11.30038     4.50665
  n-local    -7.94085   -18.47178   -17.86626     0.02222    -0.34504     0.01058
  augment    -2.08855    -2.11466    -1.90628     0.00218    -0.00510    -0.00013
  Kinetic   414.03030   446.84045   524.07780     0.80934    -0.92597     0.22704
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.29845    -0.50060    -0.00129     0.02367    -0.00332     0.00142
  -------------------------------------------------------------------------------------
  Total     -59.17585    -1.03114    -0.24178    -0.30053     0.21846     0.03725
  in kB    -169.19856    -2.94829    -0.69132    -0.85930     0.62464     0.10650
  external pressure =      -57.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.67 kB
  total pressure  =    -56.94 kB
  Total+kin.  -168.187      -2.192      -0.454      -0.820       0.278       0.077


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.16458048 eV

  energy  without entropy=      -62.17013582  energy(sigma->0) =      -62.16596932
  enthalpy is  TOTEN    =       -62.16454551 eV   P V=        0.00003497

 d Force = 0.4870037E-01[ 0.361E-01, 0.613E-01]  d Energy = 0.4864171E-01 0.587E-04
 d Force = 0.1216078E+01[ 0.120E+01, 0.123E+01]  d Ewald  = 0.1216254E+01-0.176E-03


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


    POTLOK:  cpu time    0.1616: real time    0.1617


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.164546  see above
  kinetic energy EKIN   =         0.371283
  kin. lattice  EKIN_LAT=         0.000000  (temperature  359.04 K)
  nose potential ES     =         0.005459
  nose kinetic   EPS    =         0.000216
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787588 eV

  maximum distance moved by ions :      0.28E-02


 mean value of Nose-termostat <S>:     0.008 mean value of <T> :   304.303
 mean temperature <T/S>/<1/S>  :   305.160

    WAVPRE:  cpu time    0.0356: real time    0.0356
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0380: real time    0.0380
     LOOP+:  cpu time   10.8556: real time   10.8576


--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1625: real time    0.1625
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6373: real time    0.6374
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8644: real time    0.8646

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.4081600E-01  (-0.1355757E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5615128 magnetization 

  free energy =  -0.616139487440E+02  energy without entropy=  -0.616194899007E+02


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




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.7649: real time    0.7649
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    1.0076: real time    1.0076

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1167870E-02  (-0.2382843E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5618069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8295
  3.9680  0.4609  0.4609  0.7164  0.7164  0.8708  0.8708  1.9679  1.9679  1.4856
  1.4856  0.9135  0.9135  0.9306  0.9797  1.1784  1.1784  3.0306  3.0306  1.5852
  1.5852  1.9142  1.9142  2.4853  2.4853  2.0327  2.0327  2.0562  2.3513  2.3513
  2.6555  2.5952  2.5952  2.5764  2.5764  2.3866  2.3866

  free energy =  -0.616151166140E+02  energy without entropy=  -0.616206602061E+02


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




--------------------------------------- Iteration     51(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1532: real time    0.1532
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7723: real time    0.7727
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0114: real time    1.0118

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1180838E-03  (-0.1149110E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5618981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8066
  4.0210  2.0099  2.0099  0.4826  0.4826  0.7810  0.7810  0.6465  0.9297  0.9297
  1.5074  1.5074  0.8695  0.8695  0.9270  0.9270  1.1746  1.1746  3.0276  3.0276
  1.6060  1.6060  1.8345  1.8345  2.5033  2.5033  2.0754  2.0754  2.0371  2.3465
  2.3465  2.6572  2.5930  2.5930  2.5790  2.5790  2.3975  2.3975

  free energy =  -0.616152346977E+02  energy without entropy=  -0.616207781926E+02


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




--------------------------------------- Iteration     51(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1549: real time    0.1549
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8517: real time    0.8519
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    1.0935: real time    1.0937

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.9091445E-05  (-0.5063704E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5618858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7906
  4.0447  3.1152  1.8950  1.8950  0.5055  0.5055  0.9949  0.9949  0.6448  0.6448
  1.5653  1.5653  0.7955  0.7955  0.9401  0.9401  0.9262  1.0407  1.1442  1.1442
  2.9545  1.8049  1.8049  1.5821  2.4966  2.4966  2.6465  2.5862  2.5862  2.5848
  2.5848  2.3616  2.3616  2.4380  2.3545  1.9755  1.9755  2.0715  2.0715

  free energy =  -0.616152437892E+02  energy without entropy=  -0.616207874116E+02


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




--------------------------------------- Iteration     51(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1541: real time    0.1541
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5726: real time    0.5727
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0574: real time    0.0574
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.8136: real time    0.8137

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5932039E-05  (-0.6447574E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5618845 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8285
  3.8268  0.5160  0.5433  0.9000  0.9000  0.6932  0.8772  0.8772  1.1084  1.1084
  1.6410  1.6410  1.0212  1.0212  1.9669  1.9669  3.0916  1.5054  1.5054  1.7985
  2.1008  2.1008  2.0142  2.2486  2.2486  2.2014  2.6338  2.6001  2.6001  2.4540
  2.4540  2.5682  2.4481  2.4481  2.3674

  free energy =  -0.616152497212E+02  energy without entropy=  -0.616207933806E+02


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




--------------------------------------- Iteration     51(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1555: real time    0.1555
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5726: real time    0.5803
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0567: real time    0.0567
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.8117: real time    0.8194

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3609975E-05  (-0.2648689E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5618843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8230
  3.8784  0.4490  0.5608  0.6563  0.9100  0.9100  1.0637  1.0637  0.8841  0.8841
  1.6303  1.6303  3.1017  1.0510  1.2242  1.2242  2.0170  2.0170  1.5086  1.6038
  1.6038  2.0142  2.0142  2.5457  2.5457  2.6263  2.6263  2.5800  2.5800  2.3175
  2.3175  2.1830  2.1830  2.3927  2.3927  2.4388

  free energy =  -0.616152533312E+02  energy without entropy=  -0.616207969995E+02


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




--------------------------------------- Iteration     51(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1649: real time    0.1649
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6068: real time    0.6070
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    0.8552: real time    0.8554

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1397058E-05  (-0.1271359E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5618840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8288
  3.8482  3.1393  0.4270  1.5951  1.5951  0.5618  0.9059  0.9059  1.0684  1.0684
  0.7714  0.7714  0.8643  0.8643  2.0654  2.0654  1.0420  1.0829  1.6485  1.6485
  1.7329  2.0039  2.0039  2.0526  2.0526  2.3564  2.3564  2.5588  2.5588  2.6140
  2.6140  2.6127  2.6127  2.3512  2.3512  2.4893  2.4061

  free energy =  -0.616152547282E+02  energy without entropy=  -0.616207983878E+02


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




--------------------------------------- Iteration     51(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1569
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5926: real time    0.5927
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7516: real time    0.7517

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.8548300E-06  (-0.5378093E-08)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5618840 magnetization 

  free energy =  -0.616152555831E+02  energy without entropy=  -0.616207992385E+02


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




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


    CHARGE:  cpu time    0.0637: real time    0.0638
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.2428: real time    0.2435
    STRESS:  cpu time    0.4950: real time    0.4952
    FORCOR:  cpu time    0.1649: real time    0.1649
    FORHAR:  cpu time    0.0433: real time    0.0433
    MIXING:  cpu time    0.0270: real time    0.0270
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59074

 E6    (eV) :    -0.4046
 E8    (eV) :    -0.1862
 % E8        : 31.51
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4586.89104  4832.62389 -5628.86892    -7.65234     9.01904    -3.51242
  Hartree  4665.29344  4707.01867 -4607.51764     0.26137     1.72855    -1.20724
  E(xc)    -111.55700  -111.48730  -115.63096    -0.02845     0.03024    -0.01237
  Local   -9612.11494 -9865.92663  9838.59939     6.11648    -9.57978     4.51800
  n-local    -7.87691   -18.35258   -17.72945     0.01444    -0.29415     0.01240
  augment    -2.07519    -2.08794    -1.89622     0.00292    -0.00371    -0.00011
  Kinetic   412.77399   446.69089   523.43853     0.91825    -0.75371     0.22679
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.31143    -0.50415    -0.00133     0.02440    -0.00262     0.00152
  -------------------------------------------------------------------------------------
  Total     -59.59464    -2.64279    -0.22425    -0.34294     0.14385     0.02656
  in kB    -170.39599    -7.55640    -0.64118    -0.98055     0.41130     0.07593
  external pressure =      -59.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.76 kB
  total pressure  =    -58.77 kB
  Total+kin.  -169.374      -6.593      -0.355      -1.045      -0.026       0.019


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.20599893 eV

  energy  without entropy=      -62.21154258  energy(sigma->0) =      -62.20738484
  enthalpy is  TOTEN    =       -62.20596395 eV   P V=        0.00003497

 d Force = 0.4152479E-01[ 0.255E-01, 0.575E-01]  d Energy = 0.4141845E-01 0.106E-03
 d Force = 0.1624895E+01[ 0.159E+01, 0.166E+01]  d Ewald  = 0.1625105E+01-0.210E-03


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


    POTLOK:  cpu time    0.1599: real time    0.1599


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.205964  see above
  kinetic energy EKIN   =         0.411774
  kin. lattice  EKIN_LAT=         0.000000  (temperature  398.20 K)
  nose potential ES     =         0.005602
  nose kinetic   EPS    =         0.000256
  ---------------------------------------------------
  total energy   ETOTAL =       -61.788332 eV

  maximum distance moved by ions :      0.32E-02

    WAVPRE:  cpu time    0.0366: real time    0.0366
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0400: real time    0.0400
     LOOP+:  cpu time    8.5027: real time    8.5124


--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1628: real time    0.1628
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6342: real time    0.6342
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8613: real time    0.8614

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2139675E-01  (-0.1510063E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5581870 magnetization 

  free energy =  -0.616366514802E+02  energy without entropy=  -0.616421825029E+02


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




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1598
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7491: real time    0.7493
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.9945: real time    0.9948

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1145178E-02  (-0.2700886E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5585211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8054
  4.0360  0.3852  1.0286  1.0286  1.6692  1.6692  0.6584  0.6584  0.6755  1.0923
  1.0923  0.8895  0.8895  0.9228  0.9228  1.0890  1.0890  2.0262  2.0262  3.1000
  1.6284  1.6284  1.7298  2.8768  1.9833  1.9833  2.1828  2.1828  2.3876  2.3876
  2.6187  2.6027  2.6027  2.5471  2.5471  2.4751  2.3635  2.3635  2.3697

  free energy =  -0.616377966580E+02  energy without entropy=  -0.616433292535E+02


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




--------------------------------------- Iteration     52(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1602: real time    0.1603
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7902: real time    0.7907
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0348: real time    1.0353

 eigenvalue-minimisations  :   242
 total energy-change (2. order) :-0.1757974E-03  (-0.1608167E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5586254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8151
  4.0630  0.4985  0.5648  0.8056  0.8056  0.7650  0.8913  0.8913  1.2218  1.2218
  1.8270  1.8270  1.0253  1.3199  1.3199  1.1961  1.6678  1.8186  1.8186  2.8290
  1.9241  1.9241  2.2174  2.2174  2.6290  2.5533  2.5533  2.3831  2.3831  2.4827
  2.4827  2.5071  2.4545  2.1904  2.2501

  free energy =  -0.616379724554E+02  energy without entropy=  -0.616435051759E+02


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




--------------------------------------- Iteration     52(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1621: real time    0.1621
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8382: real time    0.8383
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    1.0832: real time    1.0833

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.1275021E-04  (-0.6008576E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5586213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7996
  4.0745  1.0184  1.0184  0.4979  0.5877  0.5877  1.8750  1.8750  0.6757  0.8998
  0.8998  1.2572  1.2572  1.1321  1.1321  1.2944  1.2944  1.5738  2.8829  1.8349
  1.8349  1.9932  1.9932  2.1545  2.1545  2.6533  2.5772  2.5772  2.3572  2.3572
  2.4399  2.4399  2.2282  2.4970  2.4506  2.4104

  free energy =  -0.616379852056E+02  energy without entropy=  -0.616435178737E+02


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




--------------------------------------- Iteration     52(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5853: real time    0.5853
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0654: real time    0.0654
    MIXING:  cpu time    0.0269: real time    0.0268
    --------------------------------------------
      LOOP:  cpu time    0.8392: real time    0.8392

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2836725E-05  (-0.9875137E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5586208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8093
  4.0815  0.4995  0.6723  0.6723  0.6032  1.8624  1.8624  1.3210  1.3210  0.8989
  0.8989  0.8899  0.8899  1.2361  1.2361  1.1166  1.3004  1.5791  1.5791  1.8626
  1.8626  2.8544  1.9457  2.0257  2.4406  2.4406  2.1318  2.6143  2.6143  2.5865
  2.5865  2.3276  2.3276  2.4464  2.4464  2.4559  2.4559

  free energy =  -0.616379880423E+02  energy without entropy=  -0.616435207426E+02


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




--------------------------------------- Iteration     52(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5748: real time    0.5748
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7348: real time    0.7348

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.3818923E-06  (-0.2717230E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5586208 magnetization 

  free energy =  -0.616379876604E+02  energy without entropy=  -0.616435203398E+02


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




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


    CHARGE:  cpu time    0.0545: real time    0.0545
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1656: real time    0.1656
    STRESS:  cpu time    0.4423: real time    0.4423
    FORCOR:  cpu time    0.1611: real time    0.1611
    FORHAR:  cpu time    0.0420: real time    0.0420
    MIXING:  cpu time    0.0266: real time    0.0266
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59000

 E6    (eV) :    -0.4041
 E8    (eV) :    -0.1859
 % E8        : 31.51
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4592.15957  4825.98286 -5629.31984    -8.16122     7.25167    -3.52299
  Hartree  4665.25965  4705.67580 -4607.85461     0.17601     1.42715    -1.18588
  E(xc)    -111.42205  -111.39001  -115.52031    -0.02931     0.02466    -0.01230
  Local   -9616.63728 -9859.76949  9839.84260     6.61482    -7.79109     4.49496
  n-local    -7.79794   -18.20522   -17.56923     0.00681    -0.23986     0.01417
  augment    -2.05993    -2.05887    -1.88473     0.00340    -0.00249    -0.00011
  Kinetic   411.35254   446.57598   522.71914     0.98719    -0.57597     0.22675
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.32479    -0.50761    -0.00136     0.02445    -0.00194     0.00167
  -------------------------------------------------------------------------------------
  Total     -60.08789    -4.31419    -0.20599    -0.37784     0.09213     0.01627
  in kB    -171.80631   -12.33536    -0.58897    -1.08034     0.26342     0.04652
  external pressure =      -61.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.82 kB
  total pressure  =    -60.76 kB
  Total+kin.  -170.797     -11.224      -0.252      -1.235      -0.239      -0.041


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.22798553 eV

  energy  without entropy=      -62.23351821  energy(sigma->0) =      -62.22936870
  enthalpy is  TOTEN    =       -62.22795056 eV   P V=        0.00003497

 d Force = 0.2214523E-01[ 0.420E-02, 0.401E-01]  d Energy = 0.2198660E-01 0.159E-03
 d Force = 0.1823231E+01[ 0.178E+01, 0.187E+01]  d Ewald  = 0.1823416E+01-0.185E-03


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


    POTLOK:  cpu time    0.1575: real time    0.1575


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.227951  see above
  kinetic energy EKIN   =         0.433276
  kin. lattice  EKIN_LAT=         0.000000  (temperature  418.99 K)
  nose potential ES     =         0.005760
  nose kinetic   EPS    =         0.000317
  ---------------------------------------------------
  total energy   ETOTAL =       -61.788598 eV

  maximum distance moved by ions :      0.35E-02

    WAVPRE:  cpu time    0.0362: real time    0.0362
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0391: real time    0.0391
     LOOP+:  cpu time    6.6927: real time    6.6937


--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1625: real time    0.1625
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6148: real time    0.6148
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8401: real time    0.8402

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.3082169E-02  (-0.1565681E+00)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5548339 magnetization 

  free energy =  -0.616349058733E+02  energy without entropy=  -0.616404293042E+02


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




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1615
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7384: real time    0.7384
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0294: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time    0.9865: real time    0.9866

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1134005E-02  (-0.2776847E-02)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5551899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7851
  4.1288  1.9062  1.9062  0.4756  0.6113  0.6113  0.6880  0.6880  0.8873  0.8873
  0.8849  0.8849  1.2074  1.2074  0.9379  1.0402  1.6653  1.6653  1.3931  1.3931
  1.5000  2.9752  1.7651  1.8915  2.5462  2.5462  2.6063  2.6063  2.6579  2.1161
  2.1161  2.3120  2.3120  2.5527  2.4762  2.4762  2.3342  2.3342  2.4269

  free energy =  -0.616360398787E+02  energy without entropy=  -0.616415641390E+02


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




--------------------------------------- Iteration     53(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1579
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7830: real time    0.7830
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    1.0253: real time    1.0254

 eigenvalue-minimisations  :   242
 total energy-change (2. order) :-0.1945097E-03  (-0.1750058E-03)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5552935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7864
  3.6971  0.7046  0.7046  0.5826  0.5826  0.7720  0.7720  0.7979  0.7979  1.1733
  1.1733  1.8824  1.8824  1.1639  1.1639  1.3843  1.6613  1.6613  2.7122  2.7122
  2.7004  1.8080  2.4622  2.4622  2.5528  2.4647  2.4647  2.4031  2.4031  1.9956
  1.9956  2.2069  2.2069  2.1326  2.2847

  free energy =  -0.616362343884E+02  energy without entropy=  -0.616417587001E+02


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




--------------------------------------- Iteration     53(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8171: real time    0.8172
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    1.0619: real time    1.0621

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.7066822E-05  (-0.6285991E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5552895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7739
  3.7073  0.7008  0.7008  0.5767  0.7358  0.7358  0.6999  0.6999  1.1547  1.1547
  0.9609  0.9609  1.9754  1.9754  1.1725  1.1725  1.2551  1.7667  1.7667  1.7334
  2.7474  2.7474  2.7032  1.9177  2.4901  2.4901  2.5511  2.4892  2.4892  2.3775
  2.3775  2.0757  2.0757  2.2145  2.2145  2.2949

  free energy =  -0.616362414552E+02  energy without entropy=  -0.616417657719E+02


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




--------------------------------------- Iteration     53(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5919: real time    0.5920
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7550: real time    0.7550

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.3311607E-07  (-0.8721866E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5552895 magnetization 

  free energy =  -0.616362414221E+02  energy without entropy=  -0.616417657189E+02


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




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


    CHARGE:  cpu time    0.0546: real time    0.0546
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1624: real time    0.1625
    STRESS:  cpu time    0.4393: real time    0.4393
    FORCOR:  cpu time    0.1628: real time    0.1628
    FORHAR:  cpu time    0.0443: real time    0.0443
    MIXING:  cpu time    0.0260: real time    0.0260
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58929

 E6    (eV) :    -0.4037
 E8    (eV) :    -0.1856
 % E8        : 31.50
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4597.61910  4819.11190 -5629.73275    -8.26008     5.49916    -3.50326
  Hartree  4665.24973  4704.26783 -4608.17520     0.15307     1.11602    -1.15178
  E(xc)    -111.28512  -111.29272  -115.40861    -0.02888     0.01884    -0.01210
  Local   -9621.37220 -9853.28557  9841.03044     6.69823    -5.97710     4.42956
  n-local    -7.71462   -18.04270   -17.40162    -0.00060    -0.18263     0.01568
  augment    -2.04434    -2.03026    -1.87298     0.00366    -0.00156    -0.00010
  Kinetic   409.88879   446.52444   521.99151     1.01141    -0.40376     0.22696
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.33804    -0.51084    -0.00138     0.02411    -0.00129     0.00183
  -------------------------------------------------------------------------------------
  Total     -60.61435    -5.87555    -0.18824    -0.39908     0.06768     0.00679
  in kB    -173.31160   -16.79966    -0.53823    -1.14106     0.19352     0.01941
  external pressure =      -63.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.84 kB
  total pressure  =    -62.71 kB
  Total+kin.  -172.337     -15.647      -0.153      -1.361      -0.338      -0.101


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.22552726 eV

  energy  without entropy=      -62.23105156  energy(sigma->0) =      -62.22690833
  enthalpy is  TOTEN    =       -62.22549228 eV   P V=        0.00003497

 d Force =-0.2277259E-02[-0.199E-01, 0.154E-01]  d Energy =-0.2458271E-02 0.181E-03
 d Force = 0.1824194E+01[ 0.178E+01, 0.187E+01]  d Ewald  = 0.1824328E+01-0.134E-03


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


    POTLOK:  cpu time    0.1588: real time    0.1588


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.225492  see above
  kinetic energy EKIN   =         0.430820
  kin. lattice  EKIN_LAT=         0.000000  (temperature  416.62 K)
  nose potential ES     =         0.005935
  nose kinetic   EPS    =         0.000390
  ---------------------------------------------------
  total energy   ETOTAL =       -61.788348 eV

  maximum distance moved by ions :      0.36E-02

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0368: real time    0.0368
     LOOP+:  cpu time    5.8098: real time    5.8102


--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1605
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6089: real time    0.6091
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8351: real time    0.8353

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2454744E-01  (-0.1517926E+00)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5517439 magnetization 

  free energy =  -0.616116940145E+02  energy without entropy=  -0.616172135170E+02


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




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1543: real time    0.1543
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7474: real time    0.7475
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.9882: real time    0.9883

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1113792E-02  (-0.2635375E-02)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5520853 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7643
  3.8010  0.5379  0.5379  0.8698  0.8698  0.6815  0.6815  0.6499  0.8197  0.8197
  1.3661  1.3661  0.9343  1.1835  1.1835  1.1343  1.3177  2.8999  2.2125  2.2125
  1.8567  1.8567  1.8393  1.8393  2.7139  2.1391  2.1391  2.5890  2.5890  2.3322
  2.3322  2.5225  2.5225  2.4519  2.4519  2.1445  2.3213  2.3213

  free energy =  -0.616128078062E+02  energy without entropy=  -0.616183274716E+02


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




--------------------------------------- Iteration     54(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1555: real time    0.1555
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7761: real time    0.7762
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    1.0197: real time    1.0198

 eigenvalue-minimisations  :   242
 total energy-change (2. order) :-0.1764656E-03  (-0.1638206E-03)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5521708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7504
  3.8145  0.8069  0.8069  0.5759  0.5759  0.8669  0.8669  0.6392  0.7118  0.7118
  1.2887  1.2887  0.8537  1.0171  1.0578  1.1537  1.1537  1.7542  1.7542  2.2941
  2.2941  2.9073  1.6874  2.0020  2.0020  1.8020  2.7327  2.5859  2.5859  2.0481
  2.3810  2.3810  2.5432  2.5432  2.4799  2.2417  2.3466  2.3466  2.3638

  free energy =  -0.616129842719E+02  energy without entropy=  -0.616185039028E+02


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




--------------------------------------- Iteration     54(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8265: real time    0.8266
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0569: real time    0.0569
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    1.0708: real time    1.0709

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.1380749E-04  (-0.6180293E-05)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5521649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7848
  3.8732  0.9091  0.9091  0.5119  0.6351  0.6351  1.7384  1.7384  1.2003  1.2003
  0.7882  0.7882  0.9053  1.0319  1.1701  1.1701  2.0064  2.0064  1.5181  2.3097
  2.3097  2.0358  2.0358  2.7315  2.4790  2.4790  2.5786  2.5786  2.0403  2.1500
  2.2216  2.2921  2.5121  2.5121  2.4665

  free energy =  -0.616129980794E+02  energy without entropy=  -0.616185177092E+02


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




--------------------------------------- Iteration     54(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1562
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6141: real time    0.6141
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0255: real time    0.0255
    --------------------------------------------
      LOOP:  cpu time    0.8590: real time    0.8590

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1382894E-05  (-0.8785933E-07)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5521647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7870
  3.9201  0.5017  0.6314  0.6314  0.7787  0.7787  1.8496  1.8496  1.2649  1.2649
  1.0149  1.0149  0.8573  0.9531  1.0511  1.0511  1.9587  1.9587  1.6198  1.6198
  2.5809  2.5809  2.7530  1.7737  2.1035  2.1035  2.5947  2.5363  2.5363  2.4958
  2.4958  2.4111  2.2623  2.2623  2.2354  2.0381

  free energy =  -0.616129994623E+02  energy without entropy=  -0.616185191302E+02


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




--------------------------------------- Iteration     54(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1600: real time    0.1600
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.6184: real time    0.6184
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0609: real time    0.0609
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    0.8684: real time    0.8684

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1742112E-05  (-0.2871958E-07)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5521644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7830
  3.9317  0.5117  0.6381  0.6381  0.7512  0.7512  1.1945  1.1945  0.8715  0.8715
  0.8180  1.6791  1.6791  0.9905  1.0193  2.0203  2.0203  1.3212  1.4679  1.5805
  1.5805  2.5776  2.5776  2.0921  2.0921  2.6701  2.6701  2.6559  2.0318  2.5602
  2.4937  2.4937  2.3948  2.3063  2.3063  2.2979  2.2192

  free energy =  -0.616130012044E+02  energy without entropy=  -0.616185208601E+02


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




--------------------------------------- Iteration     54(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1647: real time    0.1647
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6192: real time    0.6193
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7865: real time    0.7866

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4799863E-06  (-0.8534551E-08)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5521644 magnetization 

  free energy =  -0.616130016844E+02  energy without entropy=  -0.616185213339E+02


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




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


    CHARGE:  cpu time    0.0618: real time    0.0619
    FORLOC:  cpu time    0.0133: real time    0.0133
    FORNL :  cpu time    0.1620: real time    0.1620
    STRESS:  cpu time    0.4411: real time    0.4411
    FORCOR:  cpu time    0.1660: real time    0.1660
    FORHAR:  cpu time    0.0434: real time    0.0434
    MIXING:  cpu time    0.0268: real time    0.0268
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58867

 E6    (eV) :    -0.4033
 E8    (eV) :    -0.1854
 % E8        : 31.49
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4602.89668  4812.52381 -5630.08766    -7.91707     3.79367    -3.44688
  Hartree  4665.27179  4702.91046 -4608.45458     0.19951     0.79965    -1.10380
  E(xc)    -111.15751  -111.20375  -115.30526    -0.02712     0.01283    -0.01178
  Local   -9626.00340 -9846.97527  9842.08036     6.33249    -4.16614     4.31490
  n-local    -7.63597   -17.87821   -17.23988    -0.00768    -0.12276     0.01674
  augment    -2.02971    -2.00413    -1.86197     0.00368    -0.00100    -0.00009
  Kinetic   408.49403   446.54430   521.31160     0.98636    -0.24681     0.22716
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.35060    -0.51372    -0.00140     0.02365    -0.00067     0.00198
  -------------------------------------------------------------------------------------
  Total     -61.13234    -7.21416    -0.17644    -0.40618     0.06878    -0.00177
  in kB    -174.79265   -20.62709    -0.50449    -1.16136     0.19666    -0.00507
  external pressure =      -65.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.81 kB
  total pressure  =    -64.50 kB
  Total+kin.  -173.873     -19.544      -0.076      -1.414      -0.323      -0.160


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.20166845 eV

  energy  without entropy=      -62.20718810  energy(sigma->0) =      -62.20304837
  enthalpy is  TOTEN    =       -62.20163348 eV   P V=        0.00003497

 d Force =-0.2368401E-01[-0.391E-01,-0.823E-02]  d Energy =-0.2385881E-01 0.175E-03
 d Force = 0.1665356E+01[ 0.162E+01, 0.171E+01]  d Ewald  = 0.1665441E+01-0.854E-04


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


    POTLOK:  cpu time    0.1593: real time    0.1593


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


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.201633  see above
  kinetic energy EKIN   =         0.407311
  kin. lattice  EKIN_LAT=         0.000000  (temperature  393.88 K)
  nose potential ES     =         0.006128
  nose kinetic   EPS    =         0.000461
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787734 eV

  maximum distance moved by ions :      0.35E-02

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    7.5818: real time    7.5822


--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1606
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6198: real time    0.6198
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0600: real time    0.0600
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8488: real time    0.8488

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.3721211E-01  (-0.1394551E+00)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5491173 magnetization 

  free energy =  -0.615757890973E+02  energy without entropy=  -0.615813092917E+02


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




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7543: real time    0.7543
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0630: real time    0.0630
    MIXING:  cpu time    0.0310: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time    1.0097: real time    1.0097

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1069671E-02  (-0.2349044E-02)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5493999 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7642
  4.2451  0.3513  0.4910  0.6556  0.6556  1.1135  1.1135  1.7020  1.7020  0.7797
  0.7797  0.9046  0.9046  0.8243  0.9628  0.9628  1.1980  1.3106  1.9530  1.9530
  1.6124  2.8375  2.0197  2.0197  1.9685  1.9685  2.5619  2.5619  2.6700  2.6242
  2.6242  2.0497  2.4301  2.4301  2.5069  2.2983  2.2983  2.3804  2.3804

  free energy =  -0.615768587681E+02  energy without entropy=  -0.615823782763E+02


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




--------------------------------------- Iteration     55(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1702: real time    0.1702
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.8138: real time    0.8139
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0598: real time    0.0598
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.0738: real time    1.0739

 eigenvalue-minimisations  :   250
 total energy-change (2. order) :-0.1672781E-03  (-0.1584719E-03)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5494504 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7877
  3.4189  0.8298  0.8298  0.4862  1.4612  1.4612  0.7170  0.7786  0.7786  0.9688
  0.9688  0.9395  0.9395  1.2614  1.2614  1.3918  2.0728  2.0728  1.7436  2.7588
  2.0940  2.0940  2.0798  2.0798  2.4931  2.4931  2.6554  2.2255  2.4617  2.4617
  2.5132  2.5132  2.4232  2.4232  2.4181

  free energy =  -0.615770260462E+02  energy without entropy=  -0.615825455153E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1574
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8200: real time    0.8201
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0675: real time    0.0676
    MIXING:  cpu time    0.0256: real time    0.0256
    --------------------------------------------
      LOOP:  cpu time    1.0726: real time    1.0728

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1006422E-04  (-0.5426081E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5494508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7884
  3.4118  1.0478  1.0478  1.5351  1.5351  0.5060  0.8638  0.8638  0.7016  0.7016
  0.7525  0.9292  1.0169  1.0169  1.2890  1.2890  1.4272  1.8774  1.8774  2.1427
  2.1427  2.3563  2.3563  2.7227  2.6855  2.6855  2.4918  2.4918  2.0961  2.0961
  2.3100  2.3100  2.4620  2.4620  2.4406  2.4406

  free energy =  -0.615770361104E+02  energy without entropy=  -0.615825555005E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1609
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6273: real time    0.6273
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0595: real time    0.0595
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.8759: real time    0.8760

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.4067162E-05  (-0.8898119E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5494535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7915
  3.5507  1.1540  1.1540  0.5209  0.8763  0.8763  0.6977  0.6977  0.6963  0.8909
  1.0600  1.0600  1.1890  1.1890  1.1383  1.4125  1.4125  2.0269  2.0269  2.8006
  1.8648  1.8648  2.7255  2.6088  2.6088  2.4930  2.4930  2.3356  2.3356  2.0759
  2.2041  2.2041  2.2646  2.4089  2.4089  2.4997  2.4577

  free energy =  -0.615770401776E+02  energy without entropy=  -0.615825595901E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1615: real time    0.1615
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5885: real time    0.5885
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0621: real time    0.0621
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    0.8433: real time    0.8434

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4974205E-05  (-0.3265903E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5494539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7814
  3.5453  0.4859  0.9765  0.9765  0.6732  0.6732  0.6871  1.1491  1.1491  0.8330
  0.9984  0.9984  0.9856  0.9856  1.1175  1.3803  1.3803  2.0078  2.0078  1.5791
  1.9180  1.9180  2.8166  2.7383  2.5426  2.5426  2.6357  2.6357  2.3930  2.3930
  2.0894  2.2323  2.2323  2.2138  2.4983  2.4246  2.4246  2.4535

  free energy =  -0.615770451518E+02  energy without entropy=  -0.615825645877E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1577: real time    0.1577
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5854: real time    0.5854
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0287: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time    0.8322: real time    0.8322

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1617056E-05  (-0.1045573E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5494544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7853
  3.5674  0.9987  0.9987  0.5193  0.9397  0.9397  0.6762  0.6762  0.6975  1.3815
  1.3815  0.7990  0.9929  0.9929  1.0768  1.0768  1.3412  2.9210  2.9210  1.4642
  1.9781  1.9781  1.8515  1.8515  2.7217  1.9652  2.5352  2.5352  2.4260  2.4260
  2.1546  2.1546  2.5191  2.5191  2.5042  2.3751  2.3751  2.1399  2.2555

  free energy =  -0.615770467689E+02  energy without entropy=  -0.615825661881E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5986: real time    0.5986
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7616: real time    0.7617

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.9841337E-06  (-0.6525142E-08)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5494544 magnetization 

  free energy =  -0.615770477530E+02  energy without entropy=  -0.615825671612E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1621: real time    0.1621
    STRESS:  cpu time    0.4418: real time    0.4418
    FORCOR:  cpu time    0.1650: real time    0.1650
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0271: real time    0.0271
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58818

 E6    (eV) :    -0.4030
 E8    (eV) :    -0.1852
 % E8        : 31.49
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4607.66333  4806.64597 -5630.36845    -7.11372     2.14869    -3.34849
  Hartree  4665.32755  4701.71071 -4608.68033     0.32332     0.48127    -1.04123
  E(xc)    -111.04737  -111.12863  -115.21673    -0.02399     0.00670    -0.01132
  Local   -9630.24044 -9841.29049  9842.94121     5.49123    -2.37381     4.14550
  n-local    -7.57018   -17.72493   -17.09536    -0.01408    -0.06061     0.01725
  augment    -2.01699    -1.98191    -1.85247     0.00344    -0.00074    -0.00004
  Kinetic   407.26628   446.62772   520.72570     0.90781    -0.11152     0.22681
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.36194    -0.51617    -0.00141     0.02336    -0.00009     0.00210
  -------------------------------------------------------------------------------------
  Total     -61.59741    -8.27539    -0.16550    -0.40263     0.08991    -0.00940
  in kB    -176.12242   -23.66140    -0.47320    -1.15123     0.25707    -0.02689
  external pressure =      -66.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.75 kB
  total pressure  =    -66.00 kB
  Total+kin.  -175.273     -22.725      -0.009      -1.404      -0.213      -0.216


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.16523116 eV

  energy  without entropy=      -62.17075056  energy(sigma->0) =      -62.16661101
  enthalpy is  TOTEN    =       -62.16519618 eV   P V=        0.00003497

 d Force =-0.3628592E-01[-0.486E-01,-0.240E-01]  d Energy =-0.3643730E-01 0.151E-03
 d Force = 0.1391910E+01[ 0.136E+01, 0.142E+01]  d Ewald  = 0.1391960E+01-0.498E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1627: real time    0.1628


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.165196  see above
  kinetic energy EKIN   =         0.371355
  kin. lattice  EKIN_LAT=         0.000000  (temperature  359.11 K)
  nose potential ES     =         0.006334
  nose kinetic   EPS    =         0.000516
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786991 eV

  maximum distance moved by ions :      0.33E-02

    WAVPRE:  cpu time    0.0357: real time    0.0357
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    8.4725: real time    8.4729


--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1588: real time    0.1588
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6561: real time    0.6564
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8815: real time    0.8818

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.3898134E-01  (-0.1241297E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5470634 magnetization 

  free energy =  -0.615380654336E+02  energy without entropy=  -0.615435932721E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1570
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7748: real time    0.7752
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0569: real time    0.0569
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    1.0156: real time    1.0159

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1054033E-02  (-0.2064003E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5472778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8191
  3.7453  1.2401  1.2401  0.4642  0.6359  0.7141  0.7141  0.9253  0.9253  0.8354
  1.2711  1.2711  1.0942  1.0942  3.0545  1.1691  1.4194  1.9313  1.9313  1.9592
  1.9592  2.7187  2.7187  1.9729  2.2987  2.2987  2.5311  2.5311  2.3406  2.3406
  2.4928  2.4116  2.4116  2.3825  2.2075  2.2368

  free energy =  -0.615391194667E+02  energy without entropy=  -0.615446447071E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1555: real time    0.1555
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8088: real time    0.8088
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0580: real time    0.0580
    MIXING:  cpu time    0.0267: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time    1.0510: real time    1.0511

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1443232E-03  (-0.1216271E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5473225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7955
  3.8334  1.2519  1.2519  0.4787  0.7620  0.7620  1.2773  1.2773  0.7198  0.7198
  0.8959  0.8959  0.8461  1.0951  1.0951  3.0100  1.2068  1.3327  2.0348  2.0348
  2.7109  2.7109  1.9098  1.9098  1.8566  2.3237  2.3237  2.5504  2.5504  2.4998
  2.4136  2.4136  2.3882  2.3214  2.3214  2.2235  2.2235

  free energy =  -0.615392637899E+02  energy without entropy=  -0.615447890698E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1577: real time    0.1577
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8380: real time    0.8380
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0569: real time    0.0569
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.0821: real time    1.0821

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.6687407E-05  (-0.4455692E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5473155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7716
  3.8667  3.0186  1.3616  1.3616  0.4361  0.8096  0.8096  0.5566  1.2149  1.2149
  0.8763  0.8763  0.7753  0.8007  0.8007  1.1015  1.1015  1.2222  1.3270  2.7351
  2.7351  2.1176  2.1176  1.9248  1.9248  1.9000  2.2134  2.2134  2.5612  2.5612
  2.5003  2.4450  2.4450  2.3967  2.3283  2.2335  2.2335  2.2035

  free energy =  -0.615392704773E+02  energy without entropy=  -0.615447957176E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1555: real time    0.1555
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6033: real time    0.6035
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7607: real time    0.7609

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.6382361E-06  (-0.4980019E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5473155 magnetization 

  free energy =  -0.615392711156E+02  energy without entropy=  -0.615447963459E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1630: real time    0.1630
    STRESS:  cpu time    0.4441: real time    0.4441
    FORCOR:  cpu time    0.1639: real time    0.1640
    FORHAR:  cpu time    0.0527: real time    0.0528
    MIXING:  cpu time    0.0285: real time    0.0285
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58786

 E6    (eV) :    -0.4028
 E8    (eV) :    -0.1851
 % E8        : 31.49
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4611.64802  4801.81233 -5630.56324    -5.84243     0.56339    -3.20371
  Hartree  4665.40438  4700.75010 -4608.84216     0.53217     0.16330    -0.96382
  E(xc)    -110.96116  -111.07151  -115.14806    -0.01944     0.00051    -0.01069
  Local   -9633.82550 -9836.59654  9843.57590     4.15717    -0.60721     3.91733
  n-local    -7.52340   -17.59413   -16.97587    -0.01938     0.00322     0.01710
  augment    -2.00691    -1.96479    -1.84510     0.00301    -0.00069     0.00003
  Kinetic   406.28227   446.75562   520.26037     0.77342     0.00048     0.22542
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.37162    -0.51813    -0.00142     0.02347     0.00047     0.00221
  -------------------------------------------------------------------------------------
  Total     -61.97157    -9.04470    -0.15722    -0.39202     0.12347    -0.01613
  in kB    -177.19223   -25.86106    -0.44952    -1.12089     0.35304    -0.04613
  external pressure =      -67.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.68 kB
  total pressure  =    -67.16 kB
  Total+kin.  -176.423     -25.093       0.039      -1.345      -0.036      -0.269


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.12713492 eV

  energy  without entropy=      -62.13266015  energy(sigma->0) =      -62.12851623
  enthalpy is  TOTEN    =       -62.12709994 eV   P V=        0.00003497

 d Force =-0.3799689E-01[-0.473E-01,-0.287E-01]  d Energy =-0.3809624E-01 0.993E-04
 d Force = 0.1043705E+01[ 0.102E+01, 0.106E+01]  d Ewald  = 0.1043727E+01-0.221E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1556: real time    0.1556


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.127100  see above
  kinetic energy EKIN   =         0.333646
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.65 K)
  nose potential ES     =         0.006550
  nose kinetic   EPS    =         0.000547
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786357 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.0381: real time    0.0382
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time    5.9582: real time    5.9593


--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6274: real time    0.6275
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8531: real time    0.8533

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.3122050E-01  (-0.1103786E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5456559 magnetization 

  free energy =  -0.615080499736E+02  energy without entropy=  -0.615135995493E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7886: real time    0.7887
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0569: real time    0.0569
    MIXING:  cpu time    0.0301: real time    0.0301
    --------------------------------------------
      LOOP:  cpu time    1.0386: real time    1.0387

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1039519E-02  (-0.1813479E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5458124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7374
  0.4011  1.6918  1.6918  0.8064  0.8064  0.6516  0.7848  0.7848  0.9371  0.9371
  1.3366  1.3366  0.9771  1.1409  1.1409  3.0360  2.9145  1.5088  1.6331  1.6331
  2.0573  2.0573  2.3181  2.3181  2.3517  2.3517  2.5788  2.5591  2.5591  2.4128
  2.3889  2.3889  2.1820  2.0680  2.0680

  free energy =  -0.615090894924E+02  energy without entropy=  -0.615146321876E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1558: real time    0.1558
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7785: real time    0.7788
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0579: real time    0.0579
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    1.0191: real time    1.0193

 eigenvalue-minimisations  :   234
 total energy-change (2. order) :-0.1064570E-03  (-0.9478903E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5458551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7138
  0.3732  1.7058  1.7058  0.8766  0.8766  0.8004  0.8004  0.6752  0.9489  0.9489
  0.8334  0.8334  1.3612  1.3612  1.1419  1.1419  3.0355  2.9111  1.4871  1.5884
  1.5884  2.0830  2.0830  2.3046  2.3046  2.3500  2.3500  2.5854  2.5591  2.5591
  2.0920  2.0920  2.1664  2.3840  2.3840  2.4028

  free energy =  -0.615091959494E+02  energy without entropy=  -0.615147385148E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1513: real time    0.1513
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8569: real time    0.8569
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0268: real time    0.0268
    --------------------------------------------
      LOOP:  cpu time    1.0953: real time    1.0953

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.4927336E-05  (-0.3878617E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5458448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6997
  3.0556  0.3524  1.0979  1.0979  1.6091  1.6091  0.7507  0.7507  1.3364  1.3364
  0.6936  0.9140  0.9140  0.7901  0.8596  0.9373  1.1573  1.1573  2.9113  1.5916
  1.5916  1.6022  2.0961  2.0961  2.2579  2.2579  2.3734  2.3734  2.6170  2.5482
  2.5482  2.5097  2.1320  2.1320  2.3912  2.2954  2.1427

  free energy =  -0.615092008768E+02  energy without entropy=  -0.615147435132E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5866: real time    0.5867
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.8326: real time    0.8327

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.1210185E-05  (-0.4771588E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5458453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7108
  3.0529  0.3758  1.7396  1.7396  1.0925  1.0925  0.8116  0.8116  0.8126  0.8126
  0.7242  0.7523  1.0139  1.0139  0.9271  0.9979  1.4424  1.4424  1.1868  2.9217
  1.5910  1.5910  2.0591  2.0591  2.7110  2.2245  2.2245  2.0833  2.0833  2.3559
  2.3559  2.5532  2.5532  2.1507  2.4910  2.3169  2.4218  2.4218

  free energy =  -0.615091996666E+02  energy without entropy=  -0.615147422753E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1561: real time    0.1561
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5809: real time    0.5810
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7392: real time    0.7392

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2922457E-06  (-0.1895399E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5458453 magnetization 

  free energy =  -0.615091999588E+02  energy without entropy=  -0.615147426012E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1640: real time    0.1640
    STRESS:  cpu time    0.4407: real time    0.4407
    FORCOR:  cpu time    0.1632: real time    0.1632
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0286: real time    0.0286
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58772

 E6    (eV) :    -0.4027
 E8    (eV) :    -0.1850
 % E8        : 31.48
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4614.64357  4798.26855 -5630.66464    -4.10489    -0.97243    -3.00923
  Hartree  4665.48154  4700.08722 -4608.93090     0.83276    -0.15237    -0.87167
  E(xc)    -110.90338  -111.03519  -115.10278    -0.01346    -0.00568    -0.00990
  Local   -9636.54690 -9833.17107  9843.95881     2.32214     1.13167     3.62748
  n-local    -7.50025   -17.49422   -16.88618    -0.02328     0.06787     0.01620
  augment    -1.99990    -1.95326    -1.84026     0.00242    -0.00081     0.00010
  Kinetic   405.59926   446.90489   519.92867     0.58331     0.09207     0.22256
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.37930    -0.51955    -0.00142     0.02415     0.00099     0.00231
  -------------------------------------------------------------------------------------
  Total     -62.22300    -9.53027    -0.15635    -0.37685     0.16131    -0.02216
  in kB    -177.91114   -27.24944    -0.44704    -1.07750     0.46122    -0.06336
  external pressure =      -68.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.61 kB
  total pressure  =    -67.93 kB
  Total+kin.  -177.223     -26.616       0.056      -1.254       0.174      -0.318


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.09692445 eV

  energy  without entropy=      -62.10246710  energy(sigma->0) =      -62.09831011
  enthalpy is  TOTEN    =       -62.09688948 eV   P V=        0.00003497

 d Force =-0.3015792E-01[-0.372E-01,-0.231E-01]  d Energy =-0.3021046E-01 0.525E-04
 d Force = 0.6496442E+00[ 0.640E+00, 0.659E+00]  d Ewald  = 0.6496417E+00 0.250E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1579


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.096889  see above
  kinetic energy EKIN   =         0.303594
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.59 K)
  nose potential ES     =         0.006769
  nose kinetic   EPS    =         0.000553
  ---------------------------------------------------
  total energy   ETOTAL =       -61.785974 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.0360: real time    0.0360
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0386: real time    0.0386
     LOOP+:  cpu time    6.7278: real time    6.7284


--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1569
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6240: real time    0.6240
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0599: real time    0.0599
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8492: real time    0.8492

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1757677E-01  (-0.1015699E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5449581 magnetization 

  free energy =  -0.614916228994E+02  energy without entropy=  -0.614972223924E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1647: real time    0.1647
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8007: real time    0.8007
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0273: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    1.0532: real time    1.0532

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.9958889E-03  (-0.1668842E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5450825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7204
  0.3872  1.1491  1.1491  1.3926  1.3926  0.7596  0.7596  0.6176  0.7672  0.7672
  0.7829  1.0277  1.0277  1.0440  1.7813  1.7813  1.3222  2.0597  2.0597  2.8693
  2.8693  1.5971  1.7105  2.8364  2.0117  2.3576  2.3576  2.5964  2.5210  2.5210
  2.5169  2.3364  2.3364  2.3435  2.4060

  free energy =  -0.614926187883E+02  energy without entropy=  -0.614982025968E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1630: real time    0.1630
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7502: real time    0.7503
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0596: real time    0.0596
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    1.0002: real time    1.0003

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.1030121E-03  (-0.7548105E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5451281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6981
  1.1596  1.1596  0.4252  0.7190  0.7190  1.3204  1.3204  0.6413  0.6413  0.6372
  0.8955  0.8955  0.9563  0.9563  1.7805  1.7805  1.3404  1.3404  2.8638  2.8638
  2.0548  2.0548  1.6667  1.7561  2.8291  2.0655  2.3700  2.3700  2.5990  2.5276
  2.5276  2.2897  2.2897  2.4651  2.4255  2.4255

  free energy =  -0.614927218005E+02  energy without entropy=  -0.614983051372E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8790: real time    0.8790
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    1.1264: real time    1.1264

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.8641768E-05  (-0.3537121E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5451226 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6806
  0.3237  0.9895  0.9895  1.3617  1.3617  0.5333  0.8020  0.8020  0.6301  0.7669
  0.7669  0.9086  0.9086  1.0025  1.0025  1.8973  1.8973  1.3837  1.3837  2.8656
  2.8656  2.0117  2.0117  1.6109  1.6446  2.7921  2.4027  2.4027  2.1092  2.6513
  2.4326  2.4326  2.3428  2.3428  2.5030  2.5030  2.5445

  free energy =  -0.614927304422E+02  energy without entropy=  -0.614983139227E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1575
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5885: real time    0.5885
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0595: real time    0.0595
    MIXING:  cpu time    0.0273: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    0.8347: real time    0.8347

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1387200E-05  (-0.3882268E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5451227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7016
  1.6224  1.6224  1.0959  1.0959  0.7892  0.7892  0.5252  0.6497  0.6497  0.7735
  0.7735  0.8186  0.8186  1.1077  1.1077  1.0861  1.0861  2.8948  2.8948  1.8693
  1.8693  2.2377  2.2377  1.5215  1.6228  1.6474  2.7917  2.5566  2.5566  2.1810
  2.1810  2.3606  2.3606  2.6094  2.3754  2.5251  2.4782  2.4782

  free energy =  -0.614927318294E+02  energy without entropy=  -0.614983153326E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1627: real time    0.1627
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5807: real time    0.5807
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7454: real time    0.7455

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.4271715E-07  (-0.1969291E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5451227 magnetization 

  free energy =  -0.614927317867E+02  energy without entropy=  -0.614983153423E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1626: real time    0.1627
    STRESS:  cpu time    0.4404: real time    0.4404
    FORCOR:  cpu time    0.1628: real time    0.1628
    FORHAR:  cpu time    0.0446: real time    0.0446
    MIXING:  cpu time    0.0291: real time    0.0291
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58777

 E6    (eV) :    -0.4027
 E8    (eV) :    -0.1850
 % E8        : 31.48
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4616.50813  4796.18137 -5630.66991    -1.91174    -2.47367    -2.76285
  Hartree  4665.54843  4699.77176 -4608.94834     1.22862    -0.46380    -0.76530
  E(xc)    -110.87620  -111.02050  -115.08228    -0.00603    -0.01179    -0.00894
  Local   -9638.26144 -9831.21482  9844.08682    -0.00923     2.84117     3.27485
  n-local    -7.50418   -17.43223   -16.83139    -0.02543     0.13185     0.01449
  augment    -1.99631    -1.94748    -1.83817     0.00165    -0.00101     0.00017
  Kinetic   405.25738   447.06107   519.74676     0.33931     0.17138     0.21780
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.38467    -0.52038    -0.00142     0.02556     0.00149     0.00242
  -------------------------------------------------------------------------------------
  Total     -62.32651    -9.73886    -0.15557    -0.35729     0.19562    -0.02736
  in kB    -178.20709   -27.84583    -0.44481    -1.02157     0.55932    -0.07824
  external pressure =      -68.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.56 kB
  total pressure  =    -68.27 kB
  Total+kin.  -177.597     -27.274       0.060      -1.142       0.382      -0.361


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.08050554 eV

  energy  without entropy=      -62.08608910  energy(sigma->0) =      -62.08190143
  enthalpy is  TOTEN    =       -62.08047057 eV   P V=        0.00003497

 d Force =-0.1640001E-01[-0.224E-01,-0.104E-01]  d Energy =-0.1641891E-01 0.189E-04
 d Force = 0.2279184E+00[ 0.225E+00, 0.230E+00]  d Ewald  = 0.2278958E+00 0.226E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1609: real time    0.1609


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.080471  see above
  kinetic energy EKIN   =         0.287051
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.59 K)
  nose potential ES     =         0.006987
  nose kinetic   EPS    =         0.000542
  ---------------------------------------------------
  total energy   ETOTAL =       -61.785890 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.0355: real time    0.0355
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    6.7622: real time    6.7625


--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1598
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6313: real time    0.6313
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0603: real time    0.0603
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8599: real time    0.8600

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2591335E-02  (-0.9919826E-01)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5450094 magnetization 

  free energy =  -0.614901404940E+02  energy without entropy=  -0.614958330214E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1583
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8117: real time    0.8119
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.0579: real time    1.0581

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.9932442E-03  (-0.1652351E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5451407 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7123
  0.7196  0.7196  0.5012  0.5012  0.9008  0.9008  0.6790  0.7319  1.1313  1.1313
  0.8707  0.9949  1.5668  1.5668  1.1964  1.3311  2.0649  2.0649  1.8339  1.8339
  2.8067  2.8067  2.6609  2.6609  2.7241  1.9301  2.3285  2.3285  2.5262  2.4303
  2.4303  2.3688  2.2635  2.2635  2.1593

  free energy =  -0.614911337382E+02  energy without entropy=  -0.614967957560E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7528: real time    0.7528
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0601: real time    0.0601
    MIXING:  cpu time    0.0255: real time    0.0255
    --------------------------------------------
      LOOP:  cpu time    0.9977: real time    0.9977

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.9136139E-04  (-0.7627603E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5451911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6925
  0.7576  0.7576  0.5109  0.5109  0.8546  0.8546  0.6914  0.7761  0.7761  1.1755
  1.1755  0.8790  0.9879  1.1621  1.6068  1.6068  1.3247  2.1049  2.1049  1.7614
  1.7614  2.8002  2.8002  2.7054  2.7054  2.7533  2.3230  2.3230  1.9276  2.5416
  2.4469  2.4469  2.1304  2.2645  2.2645  2.3559

  free energy =  -0.614912250996E+02  energy without entropy=  -0.614968871335E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1755: real time    0.1755
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    1.0417: real time    1.0417
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0597: real time    0.0597
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    1.3065: real time    1.3066

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.3610151E-05  (-0.3414482E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5451872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6807
  0.8071  0.8071  0.4507  0.7882  0.7882  0.5705  0.5705  0.6462  0.8303  0.8303
  1.2228  1.2228  0.9950  0.9950  1.1769  2.1428  2.1428  1.6174  1.6174  1.6890
  1.6890  1.7556  2.7796  2.7796  2.7517  2.7517  2.7412  2.3337  2.3337  1.9246
  2.5412  2.4243  2.4243  2.3697  2.2825  2.2825  2.1082

  free energy =  -0.614912287098E+02  energy without entropy=  -0.614968908379E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5883: real time    0.5883
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7498: real time    0.7498

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5755101E-06  (-0.3362273E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5451872 magnetization 

  free energy =  -0.614912292853E+02  energy without entropy=  -0.614968913431E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.0121: real time    0.0121
    FORNL :  cpu time    0.1633: real time    0.1633
    STRESS:  cpu time    0.4403: real time    0.4403
    FORCOR:  cpu time    0.1669: real time    0.1669
    FORHAR:  cpu time    0.0431: real time    0.0431
    MIXING:  cpu time    0.0280: real time    0.0280
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58801

 E6    (eV) :    -0.4029
 E8    (eV) :    -0.1851
 % E8        : 31.48
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4617.16544  4795.64524 -5630.58085     0.71634    -3.95557    -2.46369
  Hartree  4665.59046  4699.82789 -4608.89102     1.72072    -0.76904    -0.64549
  E(xc)    -110.88125  -111.02844  -115.08780     0.00280    -0.01775    -0.00780
  Local   -9638.88017 -9830.83806  9843.95378    -2.82070     4.51925     2.85970
  n-local    -7.53686   -17.41162   -16.81440    -0.02567     0.19362     0.01201
  augment    -1.99635    -1.94769    -1.83903     0.00072    -0.00114     0.00024
  Kinetic   405.27660   447.21313   519.72018     0.04498     0.24814     0.21067
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.38742    -0.52053    -0.00140     0.02777     0.00198     0.00257
  -------------------------------------------------------------------------------------
  Total     -62.26720    -9.67773    -0.15819    -0.33303     0.21947    -0.03180
  in kB    -178.03751   -27.67106    -0.45229    -0.95223     0.62751    -0.09092
  external pressure =      -68.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.55 kB
  total pressure  =    -68.18 kB
  Total+kin.  -177.497     -27.073       0.044      -1.019       0.557      -0.396


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.07924345 eV

  energy  without entropy=      -62.08490550  energy(sigma->0) =      -62.08065896
  enthalpy is  TOTEN    =       -62.07920847 eV   P V=        0.00003497

 d Force =-0.1258748E-02[-0.743E-02, 0.492E-02]  d Energy =-0.1262095E-02 0.335E-05
 d Force =-0.2102099E+00[-0.211E+00,-0.209E+00]  d Ewald  =-0.2102411E+00 0.312E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1625: real time    0.1625


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.079208  see above
  kinetic energy EKIN   =         0.285408
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.00 K)
  nose potential ES     =         0.007203
  nose kinetic   EPS    =         0.000525
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786072 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.0364: real time    0.0364
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0376: real time    0.0376
     LOOP+:  cpu time    6.1301: real time    6.1304


--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1638: real time    0.1638
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6269: real time    0.6269
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0598: real time    0.0598
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8591: real time    0.8591

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.9538638E-02  (-0.1029300E+00)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5458420 magnetization 

  free energy =  -0.615007673479E+02  energy without entropy=  -0.615065959911E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1583
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8204: real time    0.8205
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    1.0658: real time    1.0659

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1010939E-02  (-0.1769225E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5460245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6813
  0.7354  0.7354  1.5067  1.5067  0.5093  0.5093  0.5880  1.0711  1.0711  0.7517
  0.7517  0.8725  0.8725  0.7773  0.9116  0.9116  1.2627  1.2627  2.1934  2.1934
  3.0513  1.7210  1.7210  2.8933  2.8933  1.7207  1.7207  2.3438  2.3438  2.7049
  2.6065  2.6065  2.5492  2.3443  2.3443  2.1561  2.1787  2.3390  2.3390

  free energy =  -0.615017782871E+02  energy without entropy=  -0.615075591887E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1624: real time    0.1624
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7447: real time    0.7447
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0574: real time    0.0574
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.9944: real time    0.9944

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.8039212E-04  (-0.7720099E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5460520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6789
  3.0818  0.7453  0.7453  0.5150  0.6541  0.6541  0.7466  0.7466  0.7788  0.9076
  0.9076  1.5222  1.5222  1.3248  1.3248  1.1723  1.1723  2.3744  2.3744  1.7924
  1.7924  1.4903  1.4903  2.7911  2.7911  2.6915  2.0991  2.0991  2.5035  2.5035
  2.2145  2.2145  2.3451  2.3451  2.3269

  free energy =  -0.615018586792E+02  energy without entropy=  -0.615076397532E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1606
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8983: real time    0.8984
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0571: real time    0.0571
    MIXING:  cpu time    0.0253: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    1.1433: real time    1.1434

 eigenvalue-minimisations  :   288
 total energy-change (2. order) :-0.5216934E-05  (-0.3968653E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5460516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6642
  3.0918  1.0058  1.0058  0.6198  0.6198  0.5295  0.7584  0.7584  0.6795  1.4830
  1.4830  0.8228  0.9000  0.9000  1.3133  1.3133  1.1218  1.1218  1.7940  1.7940
  2.4577  2.4577  1.4745  1.5229  2.7728  2.7728  2.7028  2.5279  2.5279  2.1754
  2.1754  2.1266  2.1266  2.3374  2.3374  2.2996

  free energy =  -0.615018638961E+02  energy without entropy=  -0.615076454142E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1653: real time    0.1653
    SETDIJ:  cpu time    0.0046: real time    0.0046
     EDDAV:  cpu time    0.5985: real time    0.5987
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0573: real time    0.0574
    MIXING:  cpu time    0.0308: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time    0.8567: real time    0.8569

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4123800E-05  (-0.5456185E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5460524 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6818
  3.1157  0.6405  0.6405  0.4931  1.6089  1.6089  0.7310  0.7310  0.7729  0.7729
  0.7680  0.8780  0.8780  1.5634  1.5634  1.1482  1.1482  1.7393  1.7393  1.3296
  1.3296  1.5000  1.5000  2.3412  2.3412  2.7690  2.7690  2.7316  2.1562  2.1562
  2.3976  2.3976  2.5307  2.4875  2.4875  2.2114  2.2500

  free energy =  -0.615018680199E+02  energy without entropy=  -0.615076493969E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2301: real time    0.2305
    SETDIJ:  cpu time    0.0037: real time    0.0037
     EDDAV:  cpu time    0.5927: real time    0.5929
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0596: real time    0.0596
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.9139: real time    0.9144

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5736117E-05  (-0.1833213E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5460514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6735
  3.2717  2.7447  2.7447  2.7605  2.4072  2.4072  2.5569  2.5569  2.5312  2.4538
  2.4026  2.2108  2.2108  2.0744  2.0744  1.7399  1.7399  1.7957  1.7957  1.3311
  1.3311  1.5593  1.5593  0.8004  0.8004  0.4924  0.6162  0.6162  1.3543  1.3543
  1.1488  1.1488  0.8084  0.8084  0.7042  0.8507  0.8507  0.9792

  free energy =  -0.615018737561E+02  energy without entropy=  -0.615076553054E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5862: real time    0.5862
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0598: real time    0.0598
    MIXING:  cpu time    0.0287: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time    0.8360: real time    0.8360

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1777925E-05  (-0.6083191E-08)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5460510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6939
  3.8121  0.5956  0.5956  0.4390  2.7864  2.7864  2.4671  2.4671  2.7150  2.5588
  2.5588  2.4656  2.4656  2.3949  2.3949  2.1649  2.1649  2.1723  1.8382  1.8382
  1.9613  1.2214  1.2214  1.5357  1.5357  1.6175  1.6175  0.6880  0.6880  0.7723
  0.7723  0.7760  0.9143  0.9143  1.1141  1.1141  0.9944  1.5432  1.3796

  free energy =  -0.615018755340E+02  energy without entropy=  -0.615076570782E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1598
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6433: real time    0.6451
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0478: real time    0.0479
    --------------------------------------------
      LOOP:  cpu time    0.9113: real time    0.9133

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1473223E-05  (-0.3117836E-08)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5460511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7601
  3.5579  0.3328  0.6106  0.6106  0.8631  0.8631  0.7555  1.2121  1.2121  0.8796
  0.9832  0.9832  1.2010  1.2010  1.6851  1.6851  1.5217  1.5217  2.5597  2.5597
  2.7839  1.8195  1.8195  2.6135  2.6135  2.6319  2.1840  2.1840  2.5065  2.5065
  2.0268  2.3718  2.3718  2.2199  2.1505

  free energy =  -0.615018770072E+02  energy without entropy=  -0.615076585006E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1762: real time    0.1765
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5815: real time    0.5831
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    0.8438: real time    0.8457

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1332518E-05  (-0.2947026E-08)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5460510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7522
  3.6461  0.3795  0.6391  0.6391  0.7496  0.8309  0.8309  0.9674  0.9674  1.1010
  1.1010  1.0088  1.0088  1.6413  1.6413  1.4967  1.4967  2.5476  2.5476  1.3794
  1.6378  1.6378  2.8085  2.1574  2.1574  2.5797  2.5797  2.6379  2.4458  2.4458
  2.5022  2.4546  2.0159  2.0159  2.2316  2.1509

  free energy =  -0.615018783397E+02  energy without entropy=  -0.615076598011E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1645: real time    0.1645
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5550: real time    0.5554
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7215: real time    0.7220

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.4842241E-06  (-0.1491361E-08)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5460510 magnetization 

  free energy =  -0.615018788239E+02  energy without entropy=  -0.615076602776E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0677
    FORLOC:  cpu time    0.0141: real time    0.0141
    FORNL :  cpu time    0.1760: real time    0.1760
    STRESS:  cpu time    0.4465: real time    0.4465
    FORCOR:  cpu time    0.1617: real time    0.1618
    FORHAR:  cpu time    0.0419: real time    0.0419
    MIXING:  cpu time    0.0323: real time    0.0323
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58844

 E6    (eV) :    -0.4032
 E8    (eV) :    -0.1853
 % E8        : 31.48
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4616.60535  4796.68355 -5630.40377     3.74692    -5.42972    -2.11227
  Hartree  4665.59689  4700.25947 -4608.75472     2.30609    -1.06582    -0.51324
  E(xc)    -110.91910  -111.05943  -115.11978     0.01298    -0.02344    -0.00650
  Local   -9638.37882 -9832.06346  9843.55744    -6.08089     6.16158     2.38414
  n-local    -7.59816   -17.43319   -16.83687    -0.02404     0.25182     0.00897
  augment    -2.00017    -1.95406    -1.84288    -0.00038    -0.00107     0.00032
  Kinetic   405.65794   447.35830   519.85129    -0.29472     0.33092     0.20017
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.38730    -0.51990    -0.00139     0.03083     0.00245     0.00275
  -------------------------------------------------------------------------------------
  Total     -62.04101    -9.34637    -0.16831    -0.30320     0.22673    -0.03566
  in kB    -177.39079   -26.72361    -0.48124    -0.86694     0.64827    -0.10196
  external pressure =      -68.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.56 kB
  total pressure  =    -67.64 kB
  Total+kin.  -176.907     -26.020      -0.003      -0.890       0.669      -0.424


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.09032267 eV

  energy  without entropy=      -62.09610413  energy(sigma->0) =      -62.09176804
  enthalpy is  TOTEN    =       -62.09028770 eV   P V=        0.00003497

 d Force = 0.1105301E-01[ 0.371E-02, 0.184E-01]  d Energy = 0.1107923E-01-0.262E-04
 d Force =-0.6552763E+00[-0.661E+00,-0.650E+00]  d Ewald  =-0.6552989E+00 0.227E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1645: real time    0.1645


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.090288  see above
  kinetic energy EKIN   =         0.295898
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.14 K)
  nose potential ES     =         0.007416
  nose kinetic   EPS    =         0.000512
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786462 eV

  maximum distance moved by ions :      0.30E-02


 mean value of Nose-termostat <S>:     0.011 mean value of <T> :   344.278
 mean temperature <T/S>/<1/S>  :   349.117

    WAVPRE:  cpu time    0.0362: real time    0.0363
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0376: real time    0.0377
     LOOP+:  cpu time   10.3323: real time   10.3378


--------------------------------------- Iteration     61(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1657: real time    0.1658
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6768: real time    0.6772
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0603: real time    0.0603
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.9115: real time    0.9119

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1579961E-01  (-0.1108672E+00)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5474735 magnetization 

  free energy =  -0.615176779525E+02  energy without entropy=  -0.615236589677E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8251: real time    0.8251
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    1.0731: real time    1.0732

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1010952E-02  (-0.1967333E-02)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5476993 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7580
  4.3853  0.3638  0.6497  0.6497  1.0279  1.0279  0.6506  0.8335  0.8335  0.8307
  1.1066  1.1066  0.9801  0.9801  1.0254  1.6242  1.6242  1.2690  1.5764  1.5764
  2.6125  2.6125  2.8648  2.1112  2.1112  1.8951  1.9995  1.9995  2.6139  2.6139
  2.6563  2.4560  2.4560  2.5384  2.1081  2.2083  2.4653  2.3590

  free energy =  -0.615186889041E+02  energy without entropy=  -0.615246103760E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1553: real time    0.1553
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7338: real time    0.7339
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0598: real time    0.0598
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    0.9802: real time    0.9802

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.1034610E-03  (-0.9267424E-04)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5477028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7442
  4.4595  0.4819  0.5380  0.5380  0.7717  0.7717  1.0448  1.0448  2.6011  2.6011
  0.8355  0.8355  0.8637  1.0636  1.0636  0.9905  0.9746  1.6669  1.6669  1.5028
  1.5028  2.8597  1.2843  1.3713  2.6298  2.6298  2.6606  2.2311  2.2311  2.5363
  2.4784  2.4784  1.9755  1.9755  1.8922  2.3727  2.0914  2.2914  2.2162

  free energy =  -0.615187923651E+02  energy without entropy=  -0.615247132569E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1563: real time    0.1563
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8954: real time    0.8955
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0601: real time    0.0601
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    1.1419: real time    1.1420

 eigenvalue-minimisations  :   288
 total energy-change (2. order) :-0.8189751E-05  (-0.4461221E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5477113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7417
  4.0473  0.4924  0.4924  0.7615  0.7615  0.8115  0.8115  1.0298  1.0298  1.2555
  1.2555  0.8992  0.8992  1.7556  1.7556  1.0712  1.3612  1.3612  1.5394  2.8456
  1.7323  1.7323  2.5710  2.5710  2.6713  2.5280  2.5280  2.2212  2.2212  2.1196
  2.1196  2.5266  2.5266  2.4458  2.2086

  free energy =  -0.615188005549E+02  energy without entropy=  -0.615247217908E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1601
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5859: real time    0.5862
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0249: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.8328: real time    0.8334

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3877378E-05  (-0.5388640E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5477099 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7505
  4.0612  0.8751  0.8751  0.4757  0.6024  0.6024  0.9474  0.9474  0.8332  0.9608
  0.9608  1.2097  1.2097  1.4890  1.4890  1.1003  1.5403  1.5403  1.8055  1.8055
  1.6453  2.8362  2.5820  2.5820  2.6823  1.9430  2.0272  2.0272  2.5217  2.5217
  2.3217  2.3217  2.2294  2.5156  2.5156  2.4164

  free energy =  -0.615188044323E+02  energy without entropy=  -0.615247258605E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1586
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5837: real time    0.5838
       DOS:  cpu time    0.0001: real time    0.0002
    CHARGE:  cpu time    0.0600: real time    0.0600
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    0.8308: real time    0.8309

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2804189E-05  (-0.2575816E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5477101 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7492
  4.0583  0.4473  0.8888  0.8888  0.5674  0.8797  0.8797  1.0113  1.0113  0.8501
  1.1881  1.1881  0.9345  0.9833  1.0848  1.7002  1.7002  1.4301  1.4301  2.8711
  1.6564  1.6564  2.5685  2.5685  1.7408  2.5062  2.5062  2.6325  2.5353  2.5353
  2.4784  2.4160  2.3027  2.3027  2.2238  2.0482  2.0482

  free energy =  -0.615188072364E+02  energy without entropy=  -0.615247287978E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5812: real time    0.5815
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7417: real time    0.7420

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.8911720E-06  (-0.1201716E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5477101 magnetization 

  free energy =  -0.615188081276E+02  energy without entropy=  -0.615247297323E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0600
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1637: real time    0.1638
    STRESS:  cpu time    0.4368: real time    0.4368
    FORCOR:  cpu time    0.1665: real time    0.1667
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0270: real time    0.0270
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58906

 E6    (eV) :    -0.4036
 E8    (eV) :    -0.1855
 % E8        : 31.48
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4614.88477  4799.24450 -5630.14925     7.13440    -6.90011    -1.71055
  Hartree  4665.57258  4701.06294 -4608.54529     2.97726    -1.35103    -0.36982
  E(xc)    -110.98790  -111.11200  -115.17678     0.02443    -0.02881    -0.00503
  Local   -9636.80836 -9834.84239  9842.91504    -9.74187     7.75820     1.85222
  n-local    -7.68760   -17.49621   -16.90085    -0.02054     0.30524     0.00566
  augment    -2.00777    -1.96668    -1.84966    -0.00169    -0.00067     0.00043
  Kinetic   406.38956   447.50107   520.14658    -0.67413     0.42659     0.18508
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.38413    -0.51839    -0.00137     0.03471     0.00292     0.00298
  -------------------------------------------------------------------------------------
  Total     -61.64649    -8.74480    -0.17923    -0.26744     0.21233    -0.03903
  in kB    -176.26274   -25.00357    -0.51246    -0.76469     0.60711    -0.11158
  external pressure =      -67.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.58 kB
  total pressure  =    -66.68 kB
  Total+kin.  -175.823     -24.144      -0.061      -0.762       0.696      -0.444


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.10786461 eV

  energy  without entropy=      -62.11378621  energy(sigma->0) =      -62.10934501
  enthalpy is  TOTEN    =       -62.10782963 eV   P V=        0.00003497

 d Force = 0.1750019E-01[ 0.838E-02, 0.266E-01]  d Energy = 0.1754193E-01-0.417E-04
 d Force =-0.1094901E+01[-0.111E+01,-0.108E+01]  d Ewald  =-0.1094898E+01-0.383E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1622: real time    0.1622


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.107830  see above
  kinetic energy EKIN   =         0.312757
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.45 K)
  nose potential ES     =         0.007627
  nose kinetic   EPS    =         0.000510
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786936 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.0357: real time    0.0357
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0371: real time    0.0371
     LOOP+:  cpu time    7.6641: real time    7.6660


--------------------------------------- Iteration     62(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1613: real time    0.1613
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6227: real time    0.6227
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8495: real time    0.8495

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1488840E-01  (-0.1201977E+00)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5498607 magnetization 

  free energy =  -0.615336956370E+02  energy without entropy=  -0.615398035334E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1585
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8020: real time    0.8020
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0300: real time    0.0300
    --------------------------------------------
      LOOP:  cpu time    1.0483: real time    1.0484

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1045927E-02  (-0.2221276E-02)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5501182 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7322
  4.2498  0.4018  0.9149  0.9149  0.5411  1.0467  1.0467  0.7630  0.7630  0.7509
  1.2688  1.2688  0.9420  0.9420  1.0632  1.0632  1.5984  1.5984  1.2067  1.2067
  1.7653  1.7653  2.6169  2.6169  1.7995  1.7995  2.8279  2.0671  2.0671  2.4857
  2.4857  2.1541  2.6382  2.6382  2.5467  2.5467  2.3720  2.3720  2.4404

  free energy =  -0.615347415644E+02  energy without entropy=  -0.615407877820E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7514: real time    0.7514
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.9986: real time    0.9986

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.1286265E-03  (-0.1182949E-03)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5501027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7224
  4.1857  0.4478  1.1108  1.1108  0.7546  0.7546  0.7023  0.7832  0.7832  0.8988
  0.8988  1.2099  1.2099  1.9178  1.9178  1.1860  1.1860  1.6159  1.6159  1.4164
  1.4164  1.8952  1.8952  2.5998  2.5998  2.6051  2.6051  2.1962  2.1962  2.6226
  2.2221  2.4820  2.4263  2.4263  2.3884

  free energy =  -0.615348701909E+02  energy without entropy=  -0.615409153176E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1618
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8835: real time    0.8836
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0560
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    1.1281: real time    1.1282

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.7848689E-05  (-0.4755864E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5501141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7047
  4.3085  0.3841  0.8661  0.8661  2.5713  2.5713  2.6072  2.6072  2.6255  2.4975
  2.4549  2.4549  2.3878  2.1799  2.1799  2.2574  1.2744  1.2744  1.7973  1.7973
  1.2281  1.2281  0.6095  0.6809  0.8097  0.8097  0.9204  0.9204  1.6528  1.6528
  1.0082  1.9744  1.6685  1.6685  1.2525  1.3228

  free energy =  -0.615348780395E+02  energy without entropy=  -0.615409231459E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5878: real time    0.5881
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7508: real time    0.7511

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4634194E-06  (-0.5188554E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5501141 magnetization 

  free energy =  -0.615348785030E+02  energy without entropy=  -0.615409237526E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1622: real time    0.1622
    STRESS:  cpu time    0.4399: real time    0.4400
    FORCOR:  cpu time    0.1652: real time    0.1652
    FORHAR:  cpu time    0.0437: real time    0.0437
    MIXING:  cpu time    0.0260: real time    0.0260
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58984

 E6    (eV) :    -0.4041
 E8    (eV) :    -0.1857
 % E8        : 31.49
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4612.12678  4803.19594 -5629.83176    10.81907    -8.35951    -1.26173
  Hartree  4665.52192  4702.20899 -4608.26722     3.72347    -1.62103    -0.21642
  E(xc)    -111.08514  -111.18446  -115.25690     0.03705    -0.03375    -0.00343
  Local   -9634.28152 -9839.03307  9842.04836   -13.74109     9.29387     1.26913
  n-local    -7.80264   -17.59668   -17.00502    -0.01519     0.35317     0.00248
  augment    -2.01895    -1.98528    -1.85916    -0.00318     0.00006     0.00055
  Kinetic   407.43840   447.64690   520.59913    -1.08774     0.53723     0.16411
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.37797    -0.51590    -0.00136     0.03929     0.00338     0.00322
  -------------------------------------------------------------------------------------
  Total     -61.09678    -7.88120    -0.19157    -0.22831     0.17342    -0.04208
  in kB    -174.69097   -22.53433    -0.54775    -0.65280     0.49585    -0.12033
  external pressure =      -65.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.62 kB
  total pressure  =    -65.31 kB
  Total+kin.  -174.281     -21.509      -0.130      -0.646       0.623      -0.456


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.12471789 eV

  energy  without entropy=      -62.13076314  energy(sigma->0) =      -62.12622920
  enthalpy is  TOTEN    =       -62.12468291 eV   P V=        0.00003497

 d Force = 0.1678056E-01[ 0.574E-02, 0.278E-01]  d Energy = 0.1685328E-01-0.727E-04
 d Force =-0.1510977E+01[-0.154E+01,-0.149E+01]  d Ewald  =-0.1510936E+01-0.417E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.124683  see above
  kinetic energy EKIN   =         0.328940
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.10 K)
  nose potential ES     =         0.007839
  nose kinetic   EPS    =         0.000519
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787385 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.0364: real time    0.0364
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time    5.9236: real time    5.9241


--------------------------------------- Iteration     63(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1609: real time    0.1609
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6182: real time    0.6182
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0569: real time    0.0569
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8446: real time    0.8446

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.7509027E-02  (-0.1279314E+00)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5528864 magnetization 

  free energy =  -0.615423870665E+02  energy without entropy=  -0.615485658440E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1616
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8063: real time    0.8063
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0530: real time    1.0530

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1079798E-02  (-0.2461546E-02)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5531714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6975
  4.3223  2.7134  2.7134  2.6048  2.6048  2.5464  2.5464  2.4884  2.3987  2.3987
  2.2345  2.2345  2.1725  2.1725  0.4446  0.4446  0.6986  0.6986  2.0599  1.8455
  1.8455  1.6366  1.6366  1.2789  1.2789  1.5444  1.5444  0.4777  1.1586  1.1586
  0.6995  1.0108  1.0108  0.7558  0.9391  1.6468  1.2695  1.2695

  free energy =  -0.615434668644E+02  energy without entropy=  -0.615495871236E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7618: real time    0.7618
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0293: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    1.0066: real time    1.0066

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.1458169E-03  (-0.1310242E-03)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5531354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6824
  4.4366  0.3232  0.4515  0.6713  0.6713  0.7186  0.7186  0.6991  1.3267  1.3267
  1.1355  1.1355  0.7954  1.5645  1.5645  1.5013  1.5013  0.9872  1.0773  1.0773
  1.3444  1.3444  1.5812  2.6916  2.6916  1.9103  1.9103  2.2332  2.2332  2.0719
  2.1525  2.1525  2.5658  2.5658  2.5888  2.5888  2.3986  2.3986  2.5045

  free energy =  -0.615436126813E+02  energy without entropy=  -0.615497319224E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8802: real time    0.8802
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.1245: real time    1.1245

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.6503059E-05  (-0.5250615E-05)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5531529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7391
  4.2224  0.2835  0.4395  0.6050  0.7729  0.7729  0.9132  0.9132  1.1387  1.1387
  0.9385  0.9385  1.4609  1.4609  1.3154  1.3154  1.6345  1.6345  1.7414  1.7414
  2.7636  2.0757  2.0757  2.6799  2.5697  2.5697  2.5703  2.4953  2.4953  2.3425
  2.3425  2.4139  2.0878  2.0878  1.9162

  free energy =  -0.615436191843E+02  energy without entropy=  -0.615497387377E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5853: real time    0.5853
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0253: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    0.8275: real time    0.8276

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.2030204E-05  (-0.6346241E-07)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5531524 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7568
  4.1822  0.2649  0.4401  0.7566  0.7566  0.6984  0.6984  1.3191  1.3191  1.0828
  1.0828  0.9076  0.9840  2.8302  1.2341  1.2341  1.7035  1.7035  2.5617  2.5617
  2.6303  2.6022  2.6022  2.5009  2.5009  2.3446  2.3446  2.2413  2.2413  1.6188
  1.6188  1.9674  1.9674  2.0711  1.8362  1.8362

  free energy =  -0.615436171541E+02  energy without entropy=  -0.615497368918E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1563: real time    0.1563
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5825: real time    0.5825
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7407: real time    0.7408

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.9025853E-06  (-0.4850800E-07)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5531524 magnetization 

  free energy =  -0.615436162516E+02  energy without entropy=  -0.615497364761E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1653: real time    0.1653
    STRESS:  cpu time    0.4416: real time    0.4416
    FORCOR:  cpu time    0.1626: real time    0.1626
    FORHAR:  cpu time    0.0429: real time    0.0430
    MIXING:  cpu time    0.0256: real time    0.0256
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59077

 E6    (eV) :    -0.4047
 E8    (eV) :    -0.1861
 % E8        : 31.49
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4608.51682  4808.32206 -5629.46912    14.72790    -9.78656    -0.76977
  Hartree  4665.45071  4703.64838 -4607.92799     4.53228    -1.87108    -0.05406
  E(xc)    -111.20631  -111.27367  -115.35662     0.05065    -0.03825    -0.00168
  Local   -9630.96646 -9844.41203  9840.99176   -18.00557    10.74421     0.64006
  n-local    -7.93922   -17.72849   -17.14514    -0.00805     0.39512    -0.00033
  augment    -2.03323    -2.00901    -1.87092    -0.00479     0.00110     0.00068
  Kinetic   408.75535   447.80083   521.19248    -1.53026     0.66140     0.13659
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.36918    -0.51247    -0.00134     0.04435     0.00382     0.00347
  -------------------------------------------------------------------------------------
  Total     -60.40918    -6.78205    -0.20454    -0.19350     0.10975    -0.04504
  in kB    -172.72495   -19.39157    -0.58482    -0.55325     0.31380    -0.12878
  external pressure =      -64.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.64 kB
  total pressure  =    -63.59 kB
  Total+kin.  -172.332     -18.234      -0.204      -0.563       0.447      -0.460


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.13438625 eV

  energy  without entropy=      -62.14050648  energy(sigma->0) =      -62.13591631
  enthalpy is  TOTEN    =       -62.13435128 eV   P V=        0.00003497

 d Force = 0.9559771E-02[-0.304E-02, 0.222E-01]  d Energy = 0.9668365E-02-0.109E-03
 d Force =-0.1878870E+01[-0.191E+01,-0.184E+01]  d Ewald  =-0.1878789E+01-0.814E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1605


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.134351  see above
  kinetic energy EKIN   =         0.338052
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.91 K)
  nose potential ES     =         0.008054
  nose kinetic   EPS    =         0.000538
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787707 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0386: real time    0.0386
     LOOP+:  cpu time    6.7468: real time    6.7471


--------------------------------------- Iteration     64(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1586
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6368: real time    0.6372
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8624: real time    0.8628

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.3917843E-02  (-0.1317246E+00)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5564180 magnetization 

  free energy =  -0.615396993115E+02  energy without entropy=  -0.615458818917E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8001: real time    0.8002
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0285: real time    0.0285
    --------------------------------------------
      LOOP:  cpu time    1.0476: real time    1.0477

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1033956E-02  (-0.2594022E-02)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5567076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7223
  4.0920  0.6927  0.6927  0.4354  0.7983  0.7983  0.6757  0.7077  0.7077  1.0912
  1.0912  0.8919  0.8919  1.4754  1.4754  1.2802  1.2802  1.2228  1.6114  1.6114
  1.9817  1.9817  1.8952  1.8952  2.7158  2.7158  2.4879  2.4879  2.2998  2.2998
  2.5892  2.5892  2.4835  2.4835  2.3221  2.3221  2.1367  2.2357

  free energy =  -0.615407332674E+02  energy without entropy=  -0.615468626987E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1607
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7643: real time    0.7645
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0329: real time    0.0329
    --------------------------------------------
      LOOP:  cpu time    1.0183: real time    1.0184

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.1517817E-03  (-0.1359435E-03)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5566608 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7168
  4.1542  0.7737  0.7737  0.3942  1.0382  1.0382  0.5483  1.4269  1.4269  0.7233
  0.7233  0.7204  0.8663  0.8663  0.9365  0.9365  1.0855  1.2748  1.5808  1.5808
  2.7954  2.7954  1.9728  1.9728  1.8500  1.8500  2.1502  2.1502  2.3392  2.3392
  2.1640  2.5935  2.5935  2.4702  2.4702  2.3332  2.3800  2.3800  2.4879

  free energy =  -0.615408850490E+02  energy without entropy=  -0.615470134165E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1558: real time    0.1558
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8865: real time    0.8865
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.1313: real time    1.1313

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.1015655E-04  (-0.5613845E-05)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5566847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7295
  4.1349  0.8543  0.8543  0.4405  0.5401  0.6517  0.7559  0.9315  0.9315  1.2591
  1.2591  1.4931  1.4931  0.9741  0.9741  1.0720  1.3012  2.1552  2.1552  2.6383
  2.6383  2.5849  2.5849  2.5364  2.4617  2.4617  2.2261  2.2261  1.9348  1.9348
  1.7786  1.7786  1.9282  2.2574  2.3294

  free energy =  -0.615408952056E+02  energy without entropy=  -0.615470237282E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1579
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6983: real time    0.6987
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8582: real time    0.8586

 eigenvalue-minimisations  :   154
 total energy-change (2. order) : 0.3975251E-06  (-0.6707753E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5566847 magnetization 

  free energy =  -0.615408948080E+02  energy without entropy=  -0.615470237978E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0126: real time    0.0126
    FORNL :  cpu time    0.1679: real time    0.1679
    STRESS:  cpu time    0.4421: real time    0.4421
    FORCOR:  cpu time    0.1620: real time    0.1620
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0244: real time    0.0244
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59181

 E6    (eV) :    -0.4054
 E8    (eV) :    -0.1864
 % E8        : 31.50
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4604.29394  4814.32704 -5629.08167    18.77766   -11.14445    -0.23875
  Hartree  4665.36559  4705.31412 -4607.54108     5.38958    -2.09561     0.11645
  E(xc)    -111.34532  -111.37542  -115.47097     0.06505    -0.04222     0.00019
  Local   -9627.08043 -9850.68425  9839.79691   -22.45449    12.07612    -0.02989
  n-local    -8.09235   -17.88348   -17.31404     0.00090     0.43080    -0.00268
  augment    -2.04989    -2.03656    -1.88432    -0.00648     0.00242     0.00078
  Kinetic   410.27209   447.96394   521.89742    -1.99800     0.79397     0.10264
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.35852    -0.50825    -0.00134     0.04955     0.00423     0.00368
  -------------------------------------------------------------------------------------
  Total     -59.61254    -5.50051    -0.21674    -0.17624     0.02525    -0.04758
  in kB    -170.44719   -15.72734    -0.61970    -0.50390     0.07219    -0.13603
  external pressure =      -62.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.65 kB
  total pressure  =    -61.61 kB
  Total+kin.  -170.060     -14.502      -0.277      -0.548       0.182      -0.456


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.13270654 eV

  energy  without entropy=      -62.13883553  energy(sigma->0) =      -62.13423879
  enthalpy is  TOTEN    =       -62.13267157 eV   P V=        0.00003497

 d Force =-0.1807785E-02[-0.153E-01, 0.116E-01]  d Energy =-0.1679708E-02-0.128E-03
 d Force =-0.2169656E+01[-0.221E+01,-0.213E+01]  d Ewald  =-0.2169542E+01-0.114E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1566: real time    0.1566


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.132672  see above
  kinetic energy EKIN   =         0.336013
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.94 K)
  nose potential ES     =         0.008273
  nose kinetic   EPS    =         0.000561
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787825 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.0369: real time    0.0369
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    6.0667: real time    6.0678


--------------------------------------- Iteration     65(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1570
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6223: real time    0.6223
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8441: real time    0.8442

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1606721E-01  (-0.1303860E+00)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5602349 magnetization 

  free energy =  -0.615248279921E+02  energy without entropy=  -0.615309303932E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1574
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7917: real time    0.7918
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0267: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time    1.0344: real time    1.0345

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.9160628E-03  (-0.2586838E-02)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5605161 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7129
  4.1608  0.7840  0.7840  0.4376  0.9519  0.9519  0.6115  0.7169  0.7169  1.4690
  1.4690  0.8984  0.8984  0.9441  0.9441  1.2886  1.2886  1.2851  2.0277  2.0277
  1.6176  1.8462  1.8462  2.0644  2.0644  2.6698  2.6196  2.6196  2.2102  2.2102
  2.5383  2.5239  2.4573  2.4573  2.3785  2.3785  2.2188

  free energy =  -0.615257440549E+02  energy without entropy=  -0.615318008774E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7606: real time    0.7606
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0285: real time    0.0285
    --------------------------------------------
      LOOP:  cpu time    1.0059: real time    1.0059

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.1325929E-03  (-0.1373201E-03)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5604748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6968
  4.1789  0.8446  0.8446  0.4805  0.6456  0.6456  0.8433  0.8433  0.8301  0.8301
  0.9420  0.9420  1.4475  1.4475  1.3462  1.3462  1.9986  1.9986  2.7099  2.5139
  2.5139  2.5512  2.5478  2.5478  2.4557  2.4494  2.4494  2.2273  2.2273  2.2374
  2.1002  2.1002  1.8201  1.8201  1.6428  0.9158  0.9841  1.2079

  free energy =  -0.615258766478E+02  energy without entropy=  -0.615319317849E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1583
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8827: real time    0.8832
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0577: real time    0.0577
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    1.1298: real time    1.1302

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.1323885E-04  (-0.5924771E-05)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5605020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6684
  4.2398  0.7196  0.7196  0.4810  0.6173  0.6173  0.5799  0.9446  0.9446  0.9257
  0.9257  0.8897  0.8897  0.9008  1.3323  1.3323  1.4726  1.4726  1.1218  1.2701
  1.6541  1.6541  1.8303  1.8303  2.6958  2.4725  2.4725  2.2104  2.2104  2.0917
  2.0917  2.5884  2.5884  2.2186  2.2186  2.4511  2.4511  2.4709  2.4709

  free energy =  -0.615258898867E+02  energy without entropy=  -0.615319446353E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1562
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.5651: real time    0.5651
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7233: real time    0.7233

 eigenvalue-minimisations  :   154
 total energy-change (2. order) : 0.2302063E-06  (-0.5155517E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5605020 magnetization 

  free energy =  -0.615258896565E+02  energy without entropy=  -0.615319447350E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1643: real time    0.1642
    STRESS:  cpu time    0.4437: real time    0.4437
    FORCOR:  cpu time    0.1631: real time    0.1631
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0272: real time    0.0272
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59291

 E6    (eV) :    -0.4061
 E8    (eV) :    -0.1868
 % E8        : 31.50
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4599.73656  4820.84852 -5628.69126    22.88050   -12.38194     0.32763
  Hartree  4665.27067  4707.12272 -4607.12439     6.27856    -2.28815     0.29451
  E(xc)    -111.49431  -111.48392  -115.59343     0.08012    -0.04559     0.00217
  Local   -9622.87323 -9857.49403  9838.52768   -27.00093    13.24750    -0.73614
  n-local    -8.25523   -18.05116   -17.50118     0.01129     0.45993    -0.00446
  augment    -2.06800    -2.06653    -1.89859    -0.00807     0.00390     0.00083
  Kinetic   411.90433   448.13241   522.67366    -2.48837     0.92729     0.06254
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.34706    -0.50353    -0.00134     0.05450     0.00458     0.00382
  -------------------------------------------------------------------------------------
  Total     -58.74392    -4.11317    -0.22649    -0.19241    -0.07249    -0.04909
  in kB    -167.96356   -11.76059    -0.64760    -0.55015    -0.20727    -0.14036
  external pressure =      -60.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.64 kB
  total pressure  =    -59.49 kB
  Total+kin.  -167.572     -10.548      -0.343      -0.637      -0.145      -0.442


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.11880089 eV

  energy  without entropy=      -62.12485597  energy(sigma->0) =      -62.12031466
  enthalpy is  TOTEN    =       -62.11876592 eV   P V=        0.00003497

 d Force =-0.1402852E-01[-0.275E-01,-0.522E-03]  d Energy =-0.1390565E-01-0.123E-03
 d Force =-0.2354670E+01[-0.240E+01,-0.231E+01]  d Ewald  =-0.2354531E+01-0.139E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1578


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.118766  see above
  kinetic energy EKIN   =         0.321976
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.36 K)
  nose potential ES     =         0.008496
  nose kinetic   EPS    =         0.000578
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787717 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.0369: real time    0.0369
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0376: real time    0.0376
     LOOP+:  cpu time    5.8874: real time    5.8880


--------------------------------------- Iteration     66(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6475: real time    0.6475
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0571: real time    0.0571
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8715: real time    0.8715

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2575087E-01  (-0.1240714E+00)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5641038 magnetization 

  free energy =  -0.615001390193E+02  energy without entropy=  -0.615060479363E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1568: real time    0.1568
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8175: real time    0.8175
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0245: real time    0.0245
    --------------------------------------------
      LOOP:  cpu time    1.0564: real time    1.0564

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.7545307E-03  (-0.2456046E-02)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5643613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7111
  3.7220  0.4180  0.4180  0.9676  0.9676  0.7911  0.7911  1.0519  1.0519  0.8234
  0.8234  1.0551  1.0551  1.0778  1.6235  1.6235  1.4732  1.4732  1.4247  2.0048
  2.0048  2.7500  2.3430  2.3430  2.4356  2.4356  1.9220  1.9220  2.0363  2.6032
  2.5250  2.5250  2.4231  2.4231  2.3723  1.8983

  free energy =  -0.615008935500E+02  energy without entropy=  -0.615067736397E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1579
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.7274: real time    0.7275
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0267: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time    0.9706: real time    0.9707

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.1138552E-03  (-0.1344436E-03)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5643318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7017
  3.7776  0.9874  0.9874  0.4266  0.4266  0.7143  0.7143  1.0309  1.0309  0.8118
  0.8907  0.8907  1.2364  1.2364  1.0720  1.1585  1.6808  1.6808  2.3660  2.3660
  1.5900  1.5900  2.1566  2.1566  1.7135  2.3154  2.3154  2.6570  2.6078  2.5232
  2.5232  2.0250  2.0250  2.0586  2.4041  2.4041  2.4102

  free energy =  -0.615010074052E+02  energy without entropy=  -0.615068848995E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.8980: real time    0.8980
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0310: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time    1.1465: real time    1.1466

 eigenvalue-minimisations  :   288
 total energy-change (2. order) :-0.2190122E-04  (-0.6662265E-05)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5643591 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7001
  3.6894  0.9481  0.9481  0.4184  0.4184  0.7056  0.7056  1.0453  1.0453  0.8368
  0.8368  0.8052  1.3106  1.3106  0.9835  1.0509  1.0999  1.6696  1.6696  1.5308
  2.1117  2.1117  2.4149  2.4149  2.7074  1.9367  1.9367  2.3670  2.3670  2.5488
  2.5488  2.4774  2.4774  2.4456  2.0170  2.1701  2.1701  2.3534

  free energy =  -0.615010293064E+02  energy without entropy=  -0.615069067579E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1562
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5856: real time    0.5856
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.8289: real time    0.8289

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1503835E-04  (-0.1110224E-06)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5643574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6977
  3.7079  1.0413  1.0413  0.3459  0.4604  0.6903  0.6903  1.0197  1.0197  0.8754
  0.8754  0.8004  1.2707  1.2707  1.0381  1.0381  1.0571  1.2118  1.7505  1.7505
  2.2258  2.2258  2.8481  1.5457  1.7638  2.1822  2.1822  2.3357  2.3357  1.9954
  1.9954  2.5892  2.5568  2.5568  2.4765  2.4765  2.4454  2.3511  2.1649

  free energy =  -0.615010443448E+02  energy without entropy=  -0.615069223894E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1578
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5841: real time    0.5841
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.8274: real time    0.8274

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1259354E-04  (-0.8765495E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5643560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7135
  0.9933  0.9933  0.6556  0.6556  0.6384  0.6384  2.1007  2.1007  0.9046  0.9046
  0.9364  1.1665  1.1665  1.0774  1.3435  1.3435  1.6389  1.6389  1.8220  1.8220
  2.0284  2.0284  1.8314  2.5948  2.5948  2.3857  2.3857  2.6053  2.6053  2.2489
  2.2489  2.5172  2.5172  2.4200  2.4200

  free energy =  -0.615010569383E+02  energy without entropy=  -0.615069353596E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1567
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5846: real time    0.5846
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    0.8249: real time    0.8249

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3853424E-05  (-0.2849524E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5643567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7302
  1.2785  1.2785  0.6087  0.6087  0.8949  0.8949  0.7437  0.7437  1.0315  1.0315
  0.9942  0.9942  1.3868  1.3868  1.3543  1.3543  1.9679  1.9679  1.5775  2.7592
  2.7592  1.8341  1.9541  1.9541  2.3014  2.3014  2.4416  2.4416  2.5455  2.5455
  2.5563  2.5563  2.4140  2.4140  2.2061  2.2061

  free energy =  -0.615010607917E+02  energy without entropy=  -0.615069387135E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5862: real time    0.5862
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.8279: real time    0.8279

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3974571E-05  (-0.6553852E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5643558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7221
  1.1555  1.1555  0.6016  0.6016  0.7395  0.7395  0.9953  0.9953  0.9342  0.9342
  1.0131  1.0131  1.0045  1.4164  1.4164  1.4619  1.4619  1.9959  1.9959  1.5639
  2.7963  2.7963  1.7917  2.2165  2.2165  2.0032  2.5801  2.5801  2.3808  2.3808
  2.5620  2.5620  2.2027  2.2027  2.4759  2.3879  2.3879

  free energy =  -0.615010647663E+02  energy without entropy=  -0.615069422136E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1582: real time    0.1582
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5812: real time    0.5812
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0571: real time    0.0571
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.8260: real time    0.8260

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3382092E-05  (-0.1667540E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5643564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7417
  3.5990  1.2258  1.2258  0.6720  0.6720  0.6276  0.6276  0.9844  0.9844  0.9457
  0.9457  1.0124  1.0124  1.1925  1.1925  1.2447  1.4635  1.4635  1.4839  2.0232
  2.0232  1.7943  1.9498  1.9498  2.2324  2.2324  2.3675  2.3675  2.5623  2.5623
  2.5702  2.5702  2.5811  2.5491  2.4110  2.4110  2.1847  2.2667

  free energy =  -0.615010681484E+02  energy without entropy=  -0.615069458246E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1602: real time    0.1602
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5826: real time    0.5826
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    0.8304: real time    0.8304

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1957645E-05  (-0.1034031E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5643565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7461
  3.9648  1.2120  1.2120  0.6083  0.6083  0.9899  0.9899  0.7528  0.7528  0.8674
  0.9581  0.9581  0.9882  0.9882  1.3976  1.3976  1.2656  1.4264  1.4264  1.5291
  2.0027  2.0027  1.6972  2.0826  2.0826  2.0635  2.5720  2.5720  2.6141  2.6141
  2.5658  2.5658  2.3762  2.3762  2.2644  2.2644  2.4550  2.3667  2.2665

  free energy =  -0.615010701060E+02  energy without entropy=  -0.615069477835E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1637: real time    0.1637
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5385: real time    0.5386
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7042: real time    0.7044

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.6326254E-06  (-0.3889576E-08)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5643565 magnetization 

  free energy =  -0.615010707387E+02  energy without entropy=  -0.615069483569E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1626: real time    0.1626
    STRESS:  cpu time    0.4421: real time    0.4421
    FORCOR:  cpu time    0.1651: real time    0.1651
    FORHAR:  cpu time    0.0445: real time    0.0445
    MIXING:  cpu time    0.0268: real time    0.0268
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59400

 E6    (eV) :    -0.4068
 E8    (eV) :    -0.1872
 % E8        : 31.51
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4595.14336  4827.48152 -5628.31981    26.95179   -13.43745     0.92626
  Hartree  4665.16208  4708.97503 -4606.69648     7.18102    -2.44201     0.47956
  E(xc)    -111.64437  -111.59248  -115.71688     0.09572    -0.04822     0.00420
  Local   -9618.60576 -9864.44388  9837.25260   -31.55854    14.21080    -1.47424
  n-local    -8.41961   -18.21913   -17.69297     0.02239     0.48228    -0.00555
  augment    -2.08639    -2.09718    -1.91294    -0.00941     0.00539     0.00084
  Kinetic   413.55316   448.29553   523.46876    -3.00048     1.05177     0.01639
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.33600    -0.49872    -0.00135     0.05884     0.00483     0.00386
  -------------------------------------------------------------------------------------
  Total     -57.85119    -2.71697    -0.23674    -0.25866    -0.17260    -0.04868
  in kB    -165.41103    -7.76850    -0.67689    -0.73959    -0.49352    -0.13918
  external pressure =      -57.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.60 kB
  total pressure  =    -57.35 kB
  Total+kin.  -165.007      -6.645      -0.407      -0.868      -0.494      -0.416


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.09507037 eV

  energy  without entropy=      -62.10094799  energy(sigma->0) =      -62.09653978
  enthalpy is  TOTEN    =       -62.09503540 eV   P V=        0.00003497

 d Force =-0.2387305E-01[-0.368E-01,-0.110E-01]  d Energy =-0.2373052E-01-0.143E-03
 d Force =-0.2411392E+01[-0.246E+01,-0.236E+01]  d Ewald  =-0.2411239E+01-0.153E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1619


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.095035  see above
  kinetic energy EKIN   =         0.298271
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.44 K)
  nose potential ES     =         0.008720
  nose kinetic   EPS    =         0.000581
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787463 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.0353: real time    0.0353
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time   10.8668: real time   10.8672


--------------------------------------- Iteration     67(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6253: real time    0.6253
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8511: real time    0.8512

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.3061740E-01  (-0.1142472E+00)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5677674 magnetization 

  free energy =  -0.614704527096E+02  energy without entropy=  -0.614760369652E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1618
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7958: real time    0.7959
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0270: real time    0.0270
    --------------------------------------------
      LOOP:  cpu time    1.0429: real time    1.0430

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.6473876E-03  (-0.2246966E-02)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5679784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7705
  4.6322  1.4646  1.4646  0.4953  0.6308  0.7672  0.7672  0.7513  1.1759  1.1759
  0.9707  0.9707  1.1298  1.1298  1.4902  1.4902  1.3517  1.4040  1.4040  2.2693
  2.2693  1.8545  1.8545  2.0313  2.0313  2.2991  2.2991  2.5722  2.5722  2.5737
  2.5601  2.4595  2.4595  2.2614  2.3522  2.3522

  free energy =  -0.614711000972E+02  energy without entropy=  -0.614766768667E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1634: real time    0.1634
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7631: real time    0.7706
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    1.0114: real time    1.0190

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1545539E-03  (-0.1326832E-03)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5679756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7464
  4.6467  1.5301  1.5301  0.8740  0.8740  0.5853  0.5853  0.6251  1.2247  1.2247
  0.7582  0.9762  0.9762  1.0764  1.0764  1.1881  1.4901  1.4901  1.3952  1.3952
  1.8483  1.8483  2.2451  2.2451  2.0490  2.0490  2.5851  2.5851  2.3205  2.3205
  2.5830  2.4659  2.4659  2.5134  2.3451  2.3451  2.2812

  free energy =  -0.614712546510E+02  energy without entropy=  -0.614768284306E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1625: real time    0.1625
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8749: real time    0.8749
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0568: real time    0.0568
    MIXING:  cpu time    0.0317: real time    0.0317
    --------------------------------------------
      LOOP:  cpu time    1.1280: real time    1.1280

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.8154516E-05  (-0.5437453E-05)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5679955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7391
  4.6590  1.3883  1.3883  0.5335  0.8011  0.8011  1.2611  1.2611  1.6297  1.6297
  2.6175  2.6175  2.5542  2.5259  2.5259  2.2407  2.2407  2.3055  2.3055  2.4112
  2.4112  2.2910  2.2910  2.0683  2.0683  1.8734  0.6175  1.5766  1.5766  0.7647
  0.8106  0.9289  0.9289  1.0997  1.0997  1.4629  1.2131  1.3050

  free energy =  -0.614712628056E+02  energy without entropy=  -0.614768371809E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1703: real time    0.1703
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5877: real time    0.5877
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0297: real time    0.0297
    --------------------------------------------
      LOOP:  cpu time    0.8461: real time    0.8461

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.6639528E-05  (-0.7982976E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5679948 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7486
  4.6663  1.4616  1.4616  0.5289  0.8053  0.8053  1.2759  1.2759  2.2526  2.2526
  2.6460  2.6460  2.5766  2.5766  2.2947  2.2947  2.5112  2.4399  2.4399  2.4370
  2.2959  2.2357  2.0180  2.0180  0.6229  0.7288  0.7288  1.9272  1.7332  1.6831
  1.4255  1.4255  0.9586  0.9586  1.0491  1.0491  1.1770  1.1770  1.3357

  free energy =  -0.614712694451E+02  energy without entropy=  -0.614768445594E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1600: real time    0.1600
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5857: real time    0.5857
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0273: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    0.8316: real time    0.8316

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.6501089E-05  (-0.7523617E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5679954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7844
  4.3995  1.5840  1.5840  0.5322  0.7040  0.7040  0.7566  0.8613  0.8613  0.8403
  1.4531  1.4531  1.0831  1.0831  1.3541  1.3541  1.5372  1.5372  1.5024  2.3180
  2.3180  1.8505  2.0197  2.2035  2.2035  2.1079  2.1642  2.4667  2.4667  2.6455
  2.5974  2.5974  2.3572  2.4767  2.4767

  free energy =  -0.614712759462E+02  energy without entropy=  -0.614768516797E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1608
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5819: real time    0.5819
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.8262: real time    0.8262

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3144374E-05  (-0.1984930E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5679959 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7909
  4.5129  1.5525  1.5525  2.8126  2.3136  2.3136  2.6757  2.6226  2.5179  2.5179
  2.4385  2.4385  2.3000  2.3000  2.2337  2.2337  2.1184  2.1184  0.7316  0.7316
  0.6638  0.6638  0.7972  0.7972  1.3293  1.3293  0.8695  1.0648  1.0648  1.2742
  1.2742  1.9511  1.7236  1.7236  1.4825  1.4266

  free energy =  -0.614712790906E+02  energy without entropy=  -0.614768545794E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1633: real time    0.1633
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5821: real time    0.5821
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0567: real time    0.0567
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    0.8302: real time    0.8302

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3254688E-05  (-0.9588778E-08)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5679964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8044
  4.5435  1.5368  1.5368  3.2320  0.6490  0.6490  0.7235  0.7235  0.8358  0.8358
  0.7669  1.3194  1.3194  1.0726  1.0726  1.1049  1.2957  1.3493  1.4716  1.7811
  1.7811  2.3446  2.3446  1.9157  1.9792  2.1093  2.1093  2.3426  2.3426  2.5750
  2.5750  2.5486  2.5486  2.3454  2.3454  2.2593  2.4777

  free energy =  -0.614712823452E+02  energy without entropy=  -0.614768576705E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1654: real time    0.1654
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5834: real time    0.5835
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.8344: real time    0.8344

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1656944E-05  (-0.2955218E-08)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5679968 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8006
  4.5444  3.3362  1.4289  1.4289  0.7176  0.7176  0.6654  0.6654  0.8316  0.8667
  0.8667  0.9698  0.9698  1.5502  1.5502  1.0390  1.1128  2.4118  2.4118  2.6698
  2.2952  2.2952  2.3556  2.3556  2.5792  2.5201  2.5201  2.4935  2.3626  2.2202
  2.0381  2.0381  1.4750  1.4750  1.4114  1.8639  1.6847  1.6847

  free energy =  -0.614712840022E+02  energy without entropy=  -0.614768593683E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1613: real time    0.1613
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5536: real time    0.5540
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7169: real time    0.7173

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2717697E-06  (-0.1095604E-08)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5679968 magnetization 

  free energy =  -0.614712842740E+02  energy without entropy=  -0.614768597031E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0540: real time    0.0540
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1732: real time    0.1732
    STRESS:  cpu time    0.4811: real time    0.4811
    FORCOR:  cpu time    0.1655: real time    0.1655
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0291: real time    0.0291
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59500

 E6    (eV) :    -0.4075
 E8    (eV) :    -0.1875
 % E8        : 31.51
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4590.81138  4833.80981 -5627.98791    30.91867   -14.24609     1.55441
  Hartree  4665.03080  4710.77188 -4606.27575     8.08455    -2.55141     0.67113
  E(xc)    -111.78615  -111.69426  -115.83344     0.11166    -0.05011     0.00631
  Local   -9614.52719 -9871.13703  9836.04116   -36.06149    14.91880    -2.23984
  n-local    -8.57737   -18.37473   -17.87653     0.03352     0.49735    -0.00576
  augment    -2.10394    -2.12647    -1.92646    -0.01039     0.00678     0.00080
  Kinetic   415.11842   448.43869   524.23270    -3.53637     1.15887    -0.03609
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.32641    -0.49423    -0.00137     0.06233     0.00497     0.00378
  -------------------------------------------------------------------------------------
  Total     -56.97809    -1.42398    -0.24524    -0.39752    -0.26083    -0.04525
  in kB    -162.91462    -4.07152    -0.70121    -1.13660    -0.74579    -0.12939
  external pressure =      -55.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.55 kB
  total pressure  =    -55.35 kB
  Total+kin.  -162.492      -3.093      -0.460      -1.292      -0.811      -0.376


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.06628365 eV

  energy  without entropy=      -62.07185908  energy(sigma->0) =      -62.06767751
  enthalpy is  TOTEN    =       -62.06624868 eV   P V=        0.00003497

 d Force =-0.2893038E-01[-0.408E-01,-0.171E-01]  d Energy =-0.2878672E-01-0.144E-03
 d Force =-0.2328365E+01[-0.238E+01,-0.228E+01]  d Ewald  =-0.2328210E+01-0.155E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1638: real time    0.1638


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.066249  see above
  kinetic energy EKIN   =         0.269607
  kin. lattice  EKIN_LAT=         0.000000  (temperature  260.72 K)
  nose potential ES     =         0.008944
  nose kinetic   EPS    =         0.000564
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787134 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.0363: real time    0.0363
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time   10.1218: real time   10.1299


--------------------------------------- Iteration     68(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1655: real time    0.1655
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6309: real time    0.6310
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.8588: real time    0.8589

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2947453E-01  (-0.1031274E+00)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5709589 magnetization 

  free energy =  -0.614418094675E+02  energy without entropy=  -0.614468572320E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1577: real time    0.1577
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8139: real time    0.8139
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0747: real time    0.0747
    MIXING:  cpu time    0.0340: real time    0.0340
    --------------------------------------------
      LOOP:  cpu time    1.0823: real time    1.0824

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.6132991E-03  (-0.2031875E-02)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5711572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8271
  4.0192  3.6585  1.6741  1.6741  0.7398  0.7398  0.6992  0.6992  0.7834  0.8406
  0.8406  1.8314  1.8314  1.3707  1.3707  1.0930  1.1769  1.2947  1.6448  1.6448
  1.7505  1.9074  1.9074  2.4835  2.4835  2.6266  2.1060  2.2539  2.2539  2.3755
  2.3755  2.5523  2.3193  2.4872  2.4372

  free energy =  -0.614424227666E+02  energy without entropy=  -0.614474778936E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1650: real time    0.1650
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7527: real time    0.7528
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.9986: real time    0.9987

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1352119E-03  (-0.1239681E-03)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5711634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7944
  4.0569  3.7958  1.4207  1.4207  0.7169  0.7169  0.8040  0.8040  0.6648  0.7790
  0.7790  0.8186  1.0942  1.1855  1.5462  1.5462  1.3650  1.3650  1.8412  1.8412
  1.6204  1.8253  1.9188  1.9188  2.6519  2.4690  2.4690  2.3617  2.3617  2.2882
  2.2882  2.5306  2.4713  2.4048  2.3434  2.1132

  free energy =  -0.614425579785E+02  energy without entropy=  -0.614476120308E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8613: real time    0.8613
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    1.1013: real time    1.1013

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.9078878E-05  (-0.4795315E-05)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5711816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7785
  4.1478  3.7358  1.5301  1.5301  0.8417  0.8417  0.6461  0.6461  0.6902  0.8635
  0.8635  0.8566  0.8566  1.6066  1.6066  1.0406  1.1148  1.2759  1.3084  1.8147
  1.8147  1.5642  2.5382  2.5382  2.6521  1.8263  1.9192  2.0287  2.0287  2.2868
  2.2868  2.5284  2.4177  2.4177  2.4110  2.4110  2.3165

  free energy =  -0.614425670574E+02  energy without entropy=  -0.614476237212E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1607
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6180: real time    0.6182
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.7809: real time    0.7811

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.9362529E-06  (-0.9988466E-07)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5711816 magnetization 

  free energy =  -0.614425679936E+02  energy without entropy=  -0.614476256361E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0713: real time    0.0714
    FORLOC:  cpu time    0.0133: real time    0.0134
    FORNL :  cpu time    0.2080: real time    0.2082
    STRESS:  cpu time    0.4521: real time    0.4521
    FORCOR:  cpu time    0.1624: real time    0.1624
    FORHAR:  cpu time    0.0431: real time    0.0431
    MIXING:  cpu time    0.0268: real time    0.0268
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59584

 E6    (eV) :    -0.4081
 E8    (eV) :    -0.1878
 % E8        : 31.52
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4587.01309  4839.44230 -5627.71310    34.72791   -14.74891     2.20904
  Hartree  4664.85718  4712.41470 -4605.87242     8.97596    -2.61193     0.86879
  E(xc)    -111.91066  -111.78241  -115.93550     0.12779    -0.05118     0.00847
  Local   -9610.84802 -9877.19085  9834.93909   -40.45567    15.33010    -3.02951
  n-local    -8.71966   -18.50445   -18.04280     0.04313     0.50457    -0.00517
  augment    -2.11957    -2.15225    -1.93815    -0.01088     0.00786     0.00073
  Kinetic   416.49901   448.53608   524.93094    -4.08935     1.24130    -0.09413
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.31902    -0.49042    -0.00139     0.06488     0.00498     0.00361
  -------------------------------------------------------------------------------------
  Total     -56.16530    -0.34494    -0.25098    -0.61625    -0.32320    -0.03818
  in kB    -160.59064    -0.98627    -0.71761    -1.76200    -0.92412    -0.10916
  external pressure =      -54.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.49 kB
  total pressure  =    -53.61 kB
  Total+kin.  -160.146      -0.174      -0.500      -1.923      -1.044      -0.321


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.03840364 eV

  energy  without entropy=      -62.04346129  energy(sigma->0) =      -62.03966805
  enthalpy is  TOTEN    =       -62.03836867 eV   P V=        0.00003497

 d Force =-0.2801463E-01[-0.387E-01,-0.173E-01]  d Energy =-0.2788001E-01-0.135E-03
 d Force =-0.2109133E+01[-0.215E+01,-0.206E+01]  d Ewald  =-0.2108994E+01-0.139E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1517: real time    0.1517


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.038369  see above
  kinetic energy EKIN   =         0.241868
  kin. lattice  EKIN_LAT=         0.000000  (temperature  233.90 K)
  nose potential ES     =         0.009162
  nose kinetic   EPS    =         0.000527
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786811 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.0357: real time    0.0357
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    6.0313: real time    6.0321


--------------------------------------- Iteration     69(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1578
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6221: real time    0.6221
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8437: real time    0.8437

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2246708E-01  (-0.9320855E-01)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5734117 magnetization 

  free energy =  -0.614200999748E+02  energy without entropy=  -0.614248380298E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7768: real time    0.7768
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0296: real time    0.0296
    --------------------------------------------
      LOOP:  cpu time    1.0223: real time    1.0224

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.5801549E-03  (-0.1855297E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5736961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7691
  4.2293  3.7417  1.7174  1.7174  0.7719  0.7719  0.6304  0.8495  0.8495  0.7683
  0.7683  0.8318  0.8318  0.9640  1.1372  1.1372  1.1201  1.2367  1.5390  1.5390
  1.7096  1.7096  1.9103  1.9103  1.8131  1.8951  1.8951  2.6881  2.3904  2.3904
  2.2524  2.2524  2.5816  2.5449  2.4930  2.3313  2.3313  2.4225  2.3219

  free energy =  -0.614206801297E+02  energy without entropy=  -0.614253965701E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1605
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7771: real time    0.7771
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0569: real time    0.0569
    MIXING:  cpu time    0.0306: real time    0.0306
    --------------------------------------------
      LOOP:  cpu time    1.0271: real time    1.0272

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.1544406E-03  (-0.1194018E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5736946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8067
  4.0825  3.4453  1.7107  1.7107  0.6073  0.6073  1.1573  1.1573  0.6790  0.8392
  0.8392  0.8764  0.8764  1.2051  1.2051  1.4618  1.4618  1.4566  1.6105  1.6105
  1.7158  2.0101  2.0101  2.7047  2.7047  2.2714  2.2714  2.3764  2.3764  2.5128
  2.5128  2.4593  2.3099  2.1996  2.1996

  free energy =  -0.614208345703E+02  energy without entropy=  -0.614255508994E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1701: real time    0.1713
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8698: real time    0.8699
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    1.1218: real time    1.1230

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.3901375E-05  (-0.4657897E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5737099 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7996
  4.0597  3.4539  1.7967  1.7967  0.6843  0.6843  0.5713  0.8572  0.8572  0.8289
  0.8767  0.8767  1.2612  1.2612  1.5116  1.5116  1.2429  1.2429  1.4555  1.6272
  1.6272  2.7061  2.7061  1.7151  1.9980  1.9980  2.3965  2.3965  2.5031  2.5031
  2.4604  2.3297  2.3297  2.1102  2.3214  2.2283

  free energy =  -0.614208384717E+02  energy without entropy=  -0.614255548485E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1553: real time    0.1553
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5937: real time    0.5942
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.8326: real time    0.8331

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1216962E-05  (-0.5712084E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5737073 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8030
  4.3250  3.2977  1.8032  1.8032  0.6527  0.6527  0.6360  0.8178  0.8178  0.8929
  0.8929  0.8475  1.1711  1.1711  2.7749  2.7749  1.1899  1.1899  1.2988  1.2988
  1.9332  1.9332  1.5606  1.5979  1.5979  2.5881  2.5163  2.5163  2.4408  2.3207
  2.3207  2.3266  2.3266  2.2270  2.0861  2.0861  2.0234

  free energy =  -0.614208396886E+02  energy without entropy=  -0.614255560414E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1552: real time    0.1552
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5895: real time    0.5895
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7467: real time    0.7467

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3134601E-06  (-0.7328343E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5737073 magnetization 

  free energy =  -0.614208400021E+02  energy without entropy=  -0.614255563054E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0553: real time    0.0554
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1618: real time    0.1618
    STRESS:  cpu time    0.4431: real time    0.4431
    FORCOR:  cpu time    0.1643: real time    0.1643
    FORHAR:  cpu time    0.0427: real time    0.0427
    MIXING:  cpu time    0.0269: real time    0.0269
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59645

 E6    (eV) :    -0.4085
 E8    (eV) :    -0.1880
 % E8        : 31.52
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4583.97541  4844.04843 -5627.50847    38.35037   -14.90302     2.88593
  Hartree  4664.63391  4713.82756 -4605.50907     9.83866    -2.62109     1.07204
  E(xc)    -112.01106  -111.85200  -116.01731     0.14390    -0.05135     0.01063
  Local   -9607.76555 -9882.29373  9834.01351   -44.68937    15.41578    -3.84142
  n-local    -8.84135   -18.59810   -18.17777     0.05192     0.50317    -0.00462
  augment    -2.13231    -2.17242    -1.94735    -0.01092     0.00850     0.00062
  Kinetic   417.61838   448.57935   525.50735    -4.65571     1.29435    -0.15321
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.31422    -0.48752    -0.00143     0.06650     0.00485     0.00334
  -------------------------------------------------------------------------------------
  Total     -55.45444     0.43394    -0.25818    -0.90464    -0.34881    -0.02667
  in kB    -158.55812     1.24073    -0.73821    -2.58660    -0.99735    -0.07627
  external pressure =      -52.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.44 kB
  total pressure  =    -52.24 kB
  Total+kin.  -158.089       1.900      -0.536      -2.726      -1.148      -0.250


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.01728865 eV

  energy  without entropy=      -62.02200496  energy(sigma->0) =      -62.01846773
  enthalpy is  TOTEN    =       -62.01725368 eV   P V=        0.00003497

 d Force =-0.2123387E-01[-0.309E-01,-0.116E-01]  d Energy =-0.2111499E-01-0.119E-03
 d Force =-0.1773180E+01[-0.181E+01,-0.173E+01]  d Ewald  =-0.1773078E+01-0.102E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1535: real time    0.1535


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.017254  see above
  kinetic energy EKIN   =         0.220845
  kin. lattice  EKIN_LAT=         0.000000  (temperature  213.56 K)
  nose potential ES     =         0.009371
  nose kinetic   EPS    =         0.000475
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786563 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.0353: real time    0.0353
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    6.7340: real time    6.7360


--------------------------------------- Iteration     70(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1540: real time    0.1540
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6311: real time    0.6311
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8500: real time    0.8500

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1097321E-01  (-0.8677102E-01)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5749726 magnetization 

  free energy =  -0.614098664833E+02  energy without entropy=  -0.614155071627E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1557: real time    0.1558
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7637: real time    0.7637
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0286: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time    1.0049: real time    1.0051

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.6398773E-03  (-0.1776393E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5753545 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7784
  4.3880  3.4686  1.8528  1.8528  0.6064  0.6064  0.6197  0.7291  0.7291  1.1646
  1.1646  0.8639  0.8639  0.9907  0.9907  1.1144  1.3354  1.3354  1.3735  1.3735
  1.4410  1.5722  1.5722  1.9295  1.9295  2.7564  2.7375  2.0454  2.0454  2.6105
  2.5047  2.5047  2.4601  2.3895  2.3895  2.3179  2.3179  2.2055  2.2055

  free energy =  -0.614105063606E+02  energy without entropy=  -0.614160223180E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1546: real time    0.1547
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7705: real time    0.7706
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0271: real time    0.0271
    --------------------------------------------
      LOOP:  cpu time    1.0092: real time    1.0093

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.1372220E-03  (-0.1246780E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5753428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8085
  4.1341  2.0933  2.0933  3.0516  0.5947  0.5947  0.8980  0.8980  1.0874  1.0874
  0.7944  0.8647  0.9260  1.0260  1.2580  1.2580  1.4100  1.4100  1.5320  1.5320
  1.8527  1.8527  2.7987  2.7037  2.1678  2.1678  2.5511  2.1190  2.4209  2.4209
  2.4736  2.2924  2.2924  2.2584  2.3834

  free energy =  -0.614106435826E+02  energy without entropy=  -0.614161820106E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1568
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8270: real time    0.8273
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    1.0694: real time    1.0698

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1642016E-04  (-0.4221040E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5753710 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8055
  4.1327  3.0721  1.9085  1.9085  0.6199  0.6199  1.3278  1.3278  0.8482  0.8482
  0.7612  0.8407  0.9610  1.1139  1.1139  1.1146  1.1146  1.3651  1.3651  2.7510
  2.7510  1.9700  1.9700  1.7062  1.8067  2.1796  2.1796  2.4873  2.4873  2.3447
  2.3447  2.1584  2.2267  2.4878  2.4108  2.3745

  free energy =  -0.614106600027E+02  energy without entropy=  -0.614161913936E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1599
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8323: real time    0.8324
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    1.0754: real time    1.0755

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.3284555E-05  (-0.1624633E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5753844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7865
  4.1333  3.0726  1.0642  1.0642  1.8429  1.8429  0.6175  0.6175  1.3272  1.3272
  0.7551  1.0431  1.0431  0.8486  0.8486  0.9515  1.1551  1.1551  1.3792  1.3792
  1.7572  1.7572  2.7547  2.7547  1.8792  1.8792  2.1988  2.1988  2.5066  2.5066
  2.4866  2.3571  2.3571  2.1766  2.4089  2.3636  2.2889

  free energy =  -0.614106567182E+02  energy without entropy=  -0.614161759869E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1582
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7455: real time    0.7458
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0283: real time    0.0283
    --------------------------------------------
      LOOP:  cpu time    0.9893: real time    0.9897

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.5381209E-05  (-0.4196453E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5753814 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7906
  4.1605  1.1601  1.1601  3.1134  2.0805  2.0805  0.5816  0.5816  0.9467  0.9467
  0.7386  0.8074  0.8415  0.8415  1.2121  1.2121  1.0992  1.0992  1.3761  1.3761
  1.7028  1.7028  2.7241  2.7241  2.7300  1.8371  1.9147  1.9147  2.1073  2.1073
  2.2484  2.3438  2.3438  2.4033  2.4033  2.5437  2.4108  2.4654

  free energy =  -0.614106620994E+02  energy without entropy=  -0.614161908931E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1600: real time    0.1601
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5836: real time    0.5838
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    0.8311: real time    0.8314

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3577968E-05  (-0.4332399E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5753825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7815
  4.1610  3.0180  3.0180  2.0036  2.0036  1.0120  1.0120  0.6175  0.6175  1.2491
  1.2491  0.9496  0.9496  0.7523  0.7704  0.8833  0.8833  1.0903  1.0903  1.3933
  1.3933  1.2825  1.6601  1.6601  1.8196  1.8196  2.7298  2.2360  2.2360  2.6041
  2.5322  2.3421  2.3421  2.4667  2.3804  2.3804  2.2748  2.2748  2.3208

  free energy =  -0.614106656774E+02  energy without entropy=  -0.614161947919E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1608
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5827: real time    0.5832
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0272: real time    0.0272
    --------------------------------------------
      LOOP:  cpu time    0.8287: real time    0.8292

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1660615E-05  (-0.1233887E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5753827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8149
  3.7582  2.0012  2.0012  2.8419  2.8419  0.5612  1.4199  1.4199  0.9560  0.9560
  0.7588  0.7588  0.8344  0.8344  1.0964  1.0964  1.0631  1.1617  1.3674  1.5921
  1.5921  1.9170  1.9170  2.6415  2.6415  2.2031  2.2031  2.2379  2.2379  2.3932
  2.3932  2.4757  2.4757  2.4365  2.4365

  free energy =  -0.614106673380E+02  energy without entropy=  -0.614161958702E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1667: real time    0.1667
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5381: real time    0.5384
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7068: real time    0.7071

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.8125985E-06  (-0.4817924E-08)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5753827 magnetization 

  free energy =  -0.614106681506E+02  energy without entropy=  -0.614161961854E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1631: real time    0.1632
    STRESS:  cpu time    0.4448: real time    0.4449
    FORCOR:  cpu time    0.1624: real time    0.1625
    FORHAR:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0242: real time    0.0242
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59680

 E6    (eV) :    -0.4087
 E8    (eV) :    -0.1881
 % E8        : 31.52
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4581.86519  4847.38503 -5627.38155    41.77721   -14.69007     3.57903
  Hartree  4664.42132  4715.01059 -4605.27305    10.65573    -2.57926     1.28010
  E(xc)    -112.08214  -111.90002  -116.07519     0.15963    -0.05062     0.01281
  Local   -9605.53524 -9886.29879  9833.45335   -48.70596    15.16603    -4.67338
  n-local    -8.94755   -18.65487   -18.24605     0.06767     0.49275    -0.00566
  augment    -2.14102    -2.18525    -1.95410    -0.01086     0.00861     0.00049
  Kinetic   418.47066   448.62731   525.83737    -5.26638     1.31430    -0.20509
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.31217    -0.48569    -0.00146     0.06728     0.00458     0.00300
  -------------------------------------------------------------------------------------
  Total     -54.87859     0.88067    -0.25835    -1.25567    -0.33368    -0.00871
  in kB    -156.91164     2.51804    -0.73869    -3.59027    -0.95408    -0.02490
  external pressure =      -51.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.41 kB
  total pressure  =    -51.30 kB
  Total+kin.  -156.419       3.071      -0.546      -3.683      -1.105      -0.158


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.00747092 eV

  energy  without entropy=      -62.01299895  energy(sigma->0) =      -62.00885293
  enthalpy is  TOTEN    =       -62.00743594 eV   P V=        0.00003497

 d Force =-0.9913612E-02[-0.190E-01,-0.835E-03]  d Energy =-0.9817736E-02-0.959E-04
 d Force =-0.1353365E+01[-0.139E+01,-0.132E+01]  d Ewald  =-0.1353314E+01-0.511E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1623


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.007436  see above
  kinetic energy EKIN   =         0.211022
  kin. lattice  EKIN_LAT=         0.000000  (temperature  204.07 K)
  nose potential ES     =         0.009568
  nose kinetic   EPS    =         0.000415
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786430 eV

  maximum distance moved by ions :      0.22E-02


 mean value of Nose-termostat <S>:     0.014 mean value of <T> :   278.444
 mean temperature <T/S>/<1/S>  :   281.175

    WAVPRE:  cpu time    0.0349: real time    0.0349
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0385: real time    0.0386
     LOOP+:  cpu time    9.5139: real time    9.5166


--------------------------------------- Iteration     71(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1620: real time    0.1620
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6164: real time    0.6164
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8429: real time    0.8429

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3132241E-02  (-0.8545525E-01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5756566 magnetization 

  free energy =  -0.614137995786E+02  energy without entropy=  -0.614209291656E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7859: real time    0.7860
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0271: real time    0.0271
    --------------------------------------------
      LOOP:  cpu time    1.0307: real time    1.0307

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.7098133E-03  (-0.1781730E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5761042 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7932
  3.7620  1.9464  1.9464  1.2553  1.2553  0.7170  0.7170  0.9693  0.9693  0.7466
  0.7466  0.7913  0.8660  1.0141  1.1090  1.1090  1.1862  1.4664  1.4664  2.8346
  2.8346  1.8370  1.8370  1.8966  1.8966  2.7078  2.7078  2.2346  2.2346  2.2294
  2.3860  2.3860  2.4587  2.4587  2.4318  2.4694  2.4694

  free energy =  -0.614145093919E+02  energy without entropy=  -0.614216078254E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1604
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7296: real time    0.7296
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    0.9762: real time    0.9762

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.1196938E-03  (-0.1053839E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5761308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7678
  3.7936  1.9419  1.9419  1.1689  1.1689  0.9541  0.9541  0.6628  0.6628  0.7369
  0.7369  0.7821  0.9138  0.9138  1.1732  1.1732  1.0884  1.0884  1.5492  1.5492
  1.5277  2.8591  2.8591  1.9328  1.9328  1.9773  2.6768  2.6768  2.2052  2.2382
  2.2382  2.3950  2.3950  2.4613  2.4613  2.4318  2.4769  2.4769

  free energy =  -0.614146290857E+02  energy without entropy=  -0.614217218345E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1672: real time    0.1673
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8872: real time    0.8872
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0304: real time    0.0304
    --------------------------------------------
      LOOP:  cpu time    1.1430: real time    1.1430

 eigenvalue-minimisations  :   280
 total energy-change (2. order) : 0.1758739E-04  (-0.4213777E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5761586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7622
  3.6994  3.2384  1.2083  1.2083  1.7265  1.7265  0.5767  0.6426  0.6426  0.9114
  0.9114  0.8295  0.8295  0.8572  0.9725  0.9725  1.1688  1.1688  1.0975  1.2035
  1.4455  1.5128  2.7737  2.6964  2.6964  2.0026  2.0026  1.9731  2.3688  2.3688
  2.2226  2.2226  2.2410  2.2410  2.4416  2.4416  2.4842  2.4842  2.5156

  free energy =  -0.614146114983E+02  energy without entropy=  -0.614216961003E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1624: real time    0.1624
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5654: real time    0.5654
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0599: real time    0.0599
    MIXING:  cpu time    0.0312: real time    0.0313
    --------------------------------------------
      LOOP:  cpu time    0.8211: real time    0.8212

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1114296E-04  (-0.1165260E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5761594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7991
  2.1197  2.1197  0.9229  0.9229  0.5992  0.7787  0.7787  0.7711  1.4384  1.4384
  0.9585  0.9585  1.0002  1.2661  1.2661  1.2211  3.1201  1.4420  1.6930  2.7871
  2.2335  2.2335  1.9740  2.0467  2.3475  2.3475  2.6301  2.6301  2.5417  2.5417
  2.5847  2.1676  2.4675  2.2794  2.3384

  free energy =  -0.614146226413E+02  energy without entropy=  -0.614217004887E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1659: real time    0.1660
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5832: real time    0.5832
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.8304: real time    0.8304

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.3017497E-05  (-0.1281783E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5761574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7995
  3.1701  0.9228  0.9228  0.5837  0.7700  0.7700  0.7233  1.3750  1.3750  0.9722
  0.9722  0.9967  1.3741  1.3741  1.1914  1.1914  2.1712  2.1712  1.6364  1.8321
  2.0182  2.0182  2.7582  2.7582  2.2865  2.2865  2.1142  2.6138  2.6138  2.3992
  2.3992  2.2848  2.2848  2.4100  2.5368  2.5027

  free energy =  -0.614146196238E+02  energy without entropy=  -0.614217064761E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1739: real time    0.1742
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5892: real time    0.5892
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.8474: real time    0.8477

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3863584E-05  (-0.1120816E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5761553 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8049
  3.3857  0.9046  0.9046  0.6518  0.7452  0.7452  0.7774  0.7774  1.4063  1.4063
  0.9554  1.0708  1.0708  1.3778  1.3778  1.2535  1.2535  2.1852  2.1852  2.8877
  1.6378  2.6636  2.6636  2.1801  2.1801  2.5870  2.5870  2.1077  2.1077  2.1115
  2.4094  2.4094  2.3376  2.3376  2.4292  2.4292  2.2804

  free energy =  -0.614146234874E+02  energy without entropy=  -0.614217143256E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1632: real time    0.1632
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6237: real time    0.6239
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    0.8726: real time    0.8730

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.8777588E-05  (-0.3675416E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5761549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8150
  3.5506  0.9037  0.9037  0.6365  0.7437  0.7437  0.7276  1.4641  1.4641  0.8303
  0.9604  0.9604  1.1677  1.1677  1.2798  1.2798  1.2906  2.1651  2.1651  2.9544
  1.6261  2.8050  1.8517  1.9662  1.9662  2.6803  2.6803  2.1073  2.3730  2.3730
  2.3073  2.3073  2.4302  2.4302  2.5207  2.4548  2.4548  2.2766

  free energy =  -0.614146322650E+02  energy without entropy=  -0.614217237880E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1601
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6077: real time    0.6113
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0909: real time    0.0909
    MIXING:  cpu time    0.0293: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    0.8901: real time    0.8938

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.7259735E-05  (-0.1490221E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5761542 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8072
  3.6160  0.9159  0.9159  0.6292  0.7680  0.7680  0.7294  0.7294  1.6067  1.6067
  0.9426  0.9762  0.9762  1.2799  1.2799  1.2501  1.2501  1.2336  2.9335  2.9335
  2.0722  2.0722  1.8336  1.8336  2.7065  2.0077  2.0077  2.0876  2.6059  2.3170
  2.3170  2.4144  2.4144  2.5399  2.4736  2.4736  2.3406  2.3406  2.2814

  free energy =  -0.614146395247E+02  energy without entropy=  -0.614217288992E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1649: real time    0.1649
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5714: real time    0.5717
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.8222: real time    0.8226

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1807455E-05  (-0.4933275E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5761537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8066
  3.4166  0.9512  0.9512  0.7193  0.7193  0.8254  0.8917  0.8917  1.2413  1.2413
  1.1696  1.3101  1.3101  1.5480  1.5480  1.6101  1.6101  2.8352  2.2512  2.2512
  2.0145  2.0145  2.6635  2.5530  2.5530  2.5728  2.5420  2.3664  2.3664  1.8494
  1.8494  2.2624  2.2624  2.0336  2.0336

  free energy =  -0.614146413321E+02  energy without entropy=  -0.614217302262E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1726: real time    0.1727
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.5745: real time    0.5747
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7495: real time    0.7498

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.8556990E-06  (-0.1872142E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5761537 magnetization 

  free energy =  -0.614146421878E+02  energy without entropy=  -0.614217312886E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0586
    FORLOC:  cpu time    0.0128: real time    0.0128
    FORNL :  cpu time    0.1664: real time    0.1664
    STRESS:  cpu time    0.4451: real time    0.4451
    FORCOR:  cpu time    0.1644: real time    0.1644
    FORHAR:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0257: real time    0.0257
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59689

 E6    (eV) :    -0.4088
 E8    (eV) :    -0.1881
 % E8        : 31.52
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4580.78454  4849.30829 -5627.33390    45.00521   -14.12095     4.27997
  Hartree  4664.22168  4715.93009 -4605.17668    11.41272    -2.49022     1.49165
  E(xc)    -112.12197  -111.92542  -116.10786     0.17478    -0.04902     0.01495
  Local   -9604.26117 -9889.06313  9833.29476   -52.46428    14.59497    -5.51947
  n-local    -9.03965   -18.67138   -18.23857     0.09297     0.47319    -0.00918
  augment    -2.14528    -2.19012    -1.95841    -0.01092     0.00821     0.00035
  Kinetic   419.03947   448.68798   525.88066    -5.92228     1.30021    -0.24635
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.31289    -0.48503    -0.00150     0.06727     0.00419     0.00261
  -------------------------------------------------------------------------------------
  Total     -54.45291     0.97364    -0.25915    -1.64452    -0.27942     0.01454
  in kB    -155.69450     2.78389    -0.74097    -4.70210    -0.79894     0.04159
  external pressure =      -51.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.41 kB
  total pressure  =    -50.81 kB
  Total+kin.  -155.184       3.302      -0.549      -4.732      -0.914      -0.051


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.01153253 eV

  energy  without entropy=      -62.01862163  energy(sigma->0) =      -62.01330480
  enthalpy is  TOTEN    =       -62.01149755 eV   P V=        0.00003497

 d Force = 0.4036266E-02[-0.481E-02, 0.129E-01]  d Energy = 0.4061609E-02-0.253E-04
 d Force =-0.8902531E+00[-0.927E+00,-0.853E+00]  d Ewald  =-0.8902504E+00-0.268E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1621: real time    0.1621


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.011498  see above
  kinetic energy EKIN   =         0.214978
  kin. lattice  EKIN_LAT=         0.000000  (temperature  207.89 K)
  nose potential ES     =         0.009752
  nose kinetic   EPS    =         0.000358
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786410 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.0360: real time    0.0360
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time   10.9847: real time   10.9900


--------------------------------------- Iteration     72(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1620: real time    0.1620
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6229: real time    0.6230
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8494: real time    0.8494

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1773726E-01  (-0.9013026E-01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5755650 magnetization 

  free energy =  -0.614323785933E+02  energy without entropy=  -0.614401410566E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1629: real time    0.1629
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7846: real time    0.7846
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0560: real time    0.0561
    MIXING:  cpu time    0.0268: real time    0.0269
    --------------------------------------------
      LOOP:  cpu time    1.0323: real time    1.0325

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.5873420E-03  (-0.1853647E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5760446 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8033
  3.9340  0.9501  0.9501  0.6766  0.6766  0.8688  0.8688  0.9190  0.9190  0.8870
  0.9384  2.7893  2.3053  2.3053  2.6079  2.6079  2.5939  2.5939  2.5409  2.5409
  2.3721  2.3721  2.0494  2.0494  1.2582  1.2582  1.6926  1.6926  1.5349  1.5349
  1.3567  1.5538  2.0197  2.0197  1.9136  2.2439  2.3274

  free energy =  -0.614329659353E+02  energy without entropy=  -0.614408026255E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1631
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7500: real time    0.7509
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0580: real time    0.0580
    MIXING:  cpu time    0.0307: real time    0.0307
    --------------------------------------------
      LOOP:  cpu time    1.0026: real time    1.0047

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.1121115E-03  (-0.1096657E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5761003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7798
  3.9434  0.6210  0.6210  0.8746  0.8746  0.6720  0.9886  0.9886  0.8747  0.9787
  0.9787  2.8416  2.1935  2.1935  2.4764  2.4764  2.6131  2.6131  2.5936  2.5936
  2.4941  2.4941  1.0427  1.2450  1.2450  1.5170  1.5170  1.3404  1.5475  1.8340
  1.8340  1.9261  1.9261  1.9891  1.9891  2.3105  2.2428  2.1263

  free energy =  -0.614330780468E+02  energy without entropy=  -0.614408620560E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1632: real time    0.1632
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8670: real time    0.8670
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    1.1173: real time    1.1174

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.1970453E-04  (-0.4087847E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5761188 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7894
  3.9321  0.9173  0.9173  0.6774  0.6774  1.3066  1.3066  0.8712  0.8712  0.9134
  0.9134  0.8995  1.7646  1.7646  2.8845  1.0248  1.2945  1.2945  1.3800  2.1890
  2.1890  1.5426  1.5426  1.8168  1.8168  2.5045  2.5045  2.6116  2.6116  2.6006
  2.6006  2.0018  2.0018  2.4199  2.4199  2.3168  2.1337  2.1337  2.2176

  free energy =  -0.614330977513E+02  energy without entropy=  -0.614408567497E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1623
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.5968: real time    0.5969
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0305: real time    0.0305
    --------------------------------------------
      LOOP:  cpu time    0.8468: real time    0.8469

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.1933289E-05  (-0.2171618E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5761185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8420
  3.6651  0.6920  0.6920  0.9258  0.9258  0.8715  0.8715  1.3393  1.3393  1.0513
  1.0747  1.1442  1.1442  1.8994  1.8994  2.1189  2.1189  1.4779  1.6269  1.6269
  2.8966  2.0056  2.0056  2.7243  2.6065  2.6065  2.0938  2.0938  2.3448  2.3448
  2.2848  2.5237  2.5237  2.4557  2.4557

  free energy =  -0.614330958180E+02  energy without entropy=  -0.614408485007E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1628: real time    0.1628
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6476: real time    0.6476
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0687: real time    0.0687
    MIXING:  cpu time    0.0255: real time    0.0255
    --------------------------------------------
      LOOP:  cpu time    0.9067: real time    0.9067

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.1819269E-04  (-0.2145094E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5761157 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8243
  3.6672  0.8418  0.8418  0.7699  0.7699  0.7070  1.3545  1.3545  0.9623  0.9623
  1.0573  1.1096  1.1096  1.2239  2.2671  2.2671  1.7994  1.7994  1.5345  1.6211
  1.6211  2.8979  2.0036  2.0036  2.7310  2.6102  2.6102  2.0452  2.3010  2.3010
  2.5433  2.5111  2.5111  2.4304  2.2892  2.2448

  free energy =  -0.614331140107E+02  energy without entropy=  -0.614408654475E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1630: real time    0.1630
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5941: real time    0.5944
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0266: real time    0.0266
    --------------------------------------------
      LOOP:  cpu time    0.8422: real time    0.8426

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3063510E-05  (-0.3260672E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5761151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8314
  3.6821  0.9202  0.9202  0.7099  0.7099  0.7748  0.9363  0.9363  1.3301  1.3301
  1.0322  1.0992  1.1205  1.1205  2.2642  2.2642  1.3940  1.7896  1.7896  1.6250
  1.6250  2.9207  1.8784  2.0170  2.0170  2.7380  2.6284  2.6284  2.2519  2.2519
  2.4057  2.4057  2.5350  2.5350  2.2878  2.4443  2.4443

  free energy =  -0.614331170742E+02  energy without entropy=  -0.614408693326E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1603
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5832: real time    0.5832
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.8291: real time    0.8291

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4305424E-05  (-0.1308297E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5761145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8306
  3.7341  0.8576  0.8576  0.7255  0.7642  0.7642  1.3267  1.3267  0.9849  0.9849
  0.9035  1.0827  1.0827  1.1916  1.1916  1.7946  1.7946  2.2475  2.2475  1.6414
  1.6414  1.6120  2.9245  1.9375  1.9375  2.7486  2.2889  2.2889  2.6212  2.6212
  2.2876  2.2876  2.3125  2.5830  2.4929  2.4929  2.5196  2.4608

  free energy =  -0.614331213796E+02  energy without entropy=  -0.614408738237E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5435: real time    0.5440
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    0.7908: real time    0.7912

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2207658E-05  (-0.4144067E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5761145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8397
  3.7896  3.1227  1.3527  1.3527  0.9009  0.9009  0.7127  0.7127  0.8679  0.8679
  0.8732  0.9922  0.9922  1.0509  1.1437  1.1437  1.1940  2.2991  2.2991  1.8249
  1.8249  1.6037  1.6037  2.8483  1.9215  1.9215  2.6101  2.6101  2.4927  2.4927
  2.6174  2.5805  2.1679  2.1679  2.3439  2.3439  2.4816  2.4503  2.2710

  free energy =  -0.614331235873E+02  energy without entropy=  -0.614408755489E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5825: real time    0.5825
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0565
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.8276: real time    0.8276

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1349053E-05  (-0.2421585E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5761144 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8944
  3.5233  0.8537  0.8537  0.7940  0.7940  1.0501  1.0501  0.8656  3.0242  1.1590
  1.3824  1.3824  1.3251  1.3251  1.6876  1.6876  1.6087  1.9777  1.9777  2.4066
  2.4066  2.8210  2.8210  1.7257  2.0198  2.0198  2.6560  2.2035  2.5382  2.3969
  2.3969  2.3582  2.3582  2.4270  2.4270

  free energy =  -0.614331249364E+02  energy without entropy=  -0.614408767295E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1621: real time    0.1623
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5343: real time    0.5343
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6984: real time    0.6986

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.3678142E-06  (-0.8677981E-09)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5761144 magnetization 

  free energy =  -0.614331253042E+02  energy without entropy=  -0.614408776690E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1651: real time    0.1651
    STRESS:  cpu time    0.4400: real time    0.4400
    FORCOR:  cpu time    0.1638: real time    0.1638
    FORHAR:  cpu time    0.0432: real time    0.0432
    MIXING:  cpu time    0.0241: real time    0.0241
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59673

 E6    (eV) :    -0.4087
 E8    (eV) :    -0.1881
 % E8        : 31.52
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4580.76801  4849.78181 -5627.36123    48.02775   -13.23607     4.97830
  Hartree  4663.94218  4716.50620 -4605.10607    12.11189    -2.36136     1.70498
  E(xc)    -112.13039  -111.92739  -116.11414     0.18917    -0.04664     0.01707
  Local   -9603.79904 -9890.41456  9833.28840   -55.97893    13.73954    -6.36937
  n-local    -9.10649   -18.63653   -18.20573     0.11624     0.44450    -0.01465
  augment    -2.14592    -2.18788    -1.95934    -0.01089     0.00736     0.00026
  Kinetic   419.25353   448.64826   525.81806    -6.54120     1.25823    -0.28112
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.31633    -0.48559    -0.00154     0.06649     0.00369     0.00216
  -------------------------------------------------------------------------------------
  Total     -54.15210     0.66666    -0.25923    -2.01948    -0.19074     0.03763
  in kB    -154.83442     1.90615    -0.74119    -5.77420    -0.54538     0.10760
  external pressure =      -51.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.43 kB
  total pressure  =    -50.80 kB
  Total+kin.  -154.314       2.471      -0.542      -5.739      -0.591       0.055


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.02985561 eV

  energy  without entropy=      -62.03760798  energy(sigma->0) =      -62.03179370
  enthalpy is  TOTEN    =       -62.02982064 eV   P V=        0.00003497

 d Force = 0.1835789E-01[ 0.929E-02, 0.274E-01]  d Energy = 0.1832309E-01 0.348E-04
 d Force =-0.4296443E+00[-0.469E+00,-0.390E+00]  d Ewald  =-0.4296677E+00 0.234E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1624: real time    0.1624


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.029821  see above
  kinetic energy EKIN   =         0.233007
  kin. lattice  EKIN_LAT=         0.000000  (temperature  225.33 K)
  nose potential ES     =         0.009922
  nose kinetic   EPS    =         0.000311
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786581 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.0364: real time    0.0364
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0379: real time    0.0379
     LOOP+:  cpu time   10.8923: real time   10.8961


--------------------------------------- Iteration     73(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1628: real time    0.1628
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6172: real time    0.6172
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8445: real time    0.8446

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2945669E-01  (-0.1002170E+00)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5748599 magnetization 

  free energy =  -0.614625816236E+02  energy without entropy=  -0.614694204966E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1621: real time    0.1621
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7602: real time    0.7602
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0267: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time    1.0067: real time    1.0067

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.3853859E-03  (-0.1987902E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5753436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8991
  4.6989  3.3383  0.6608  0.6608  0.8103  0.8103  0.7793  1.0941  1.0941  0.9549
  1.0036  1.2749  1.2749  1.2313  1.2682  1.2682  2.1850  2.1850  1.9036  1.9036
  1.6307  2.8328  1.9054  2.1373  2.1373  1.9992  2.7113  2.5165  2.5165  2.3591
  2.3591  2.6085  2.5156  2.4830  2.4830  2.4086  2.2614

  free energy =  -0.614629670094E+02  energy without entropy=  -0.614697586341E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1601
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7624: real time    0.7624
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0283: real time    0.0283
    --------------------------------------------
      LOOP:  cpu time    1.0078: real time    1.0078

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.1885171E-03  (-0.1471701E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5754287 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8788
  4.8793  0.6162  0.6162  3.3361  1.0172  1.0172  0.9246  0.9246  0.7794  0.8127
  0.9487  1.2819  1.2819  1.0765  1.2299  1.3000  1.3000  2.8556  1.6352  1.9361
  1.9361  2.0564  2.0564  2.2753  2.2753  1.9004  2.7168  2.5007  2.5007  1.9991
  2.5918  2.3548  2.3548  2.5105  2.5105  2.4251  2.4251  2.2371

  free energy =  -0.614631555265E+02  energy without entropy=  -0.614699208015E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1637: real time    0.1637
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8601: real time    0.8601
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0323: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time    1.1141: real time    1.1141

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.6758441E-05  (-0.4837939E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5754328 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8599
  4.8809  3.3522  0.8101  0.8101  0.5397  0.8610  0.8610  0.7634  0.7634  1.0872
  1.0872  0.9953  1.0553  1.3889  1.3889  1.2292  1.2771  1.2771  2.8918  2.3089
  2.3089  2.0342  2.0342  1.6674  1.9187  1.9187  2.5402  2.5402  2.6345  2.6345
  2.0508  2.1786  2.1786  2.5164  2.3873  2.3873  2.4353  2.2531  2.2892

  free energy =  -0.614631622850E+02  energy without entropy=  -0.614699436628E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5805: real time    0.5806
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.8253: real time    0.8254

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.6823592E-05  (-0.1251343E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5754353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9074
  4.6265  3.2408  0.6981  0.6981  1.2035  1.2035  0.8107  1.0252  1.0252  0.9180
  1.0538  1.0538  1.0931  1.2587  1.5339  1.5339  1.8288  1.8288  2.3946  2.3946
  1.8777  2.1376  2.1376  2.0580  2.6375  2.6375  2.6132  2.5511  2.2695  2.2695
  2.4979  2.4047  2.4047  2.3769  2.4608

  free energy =  -0.614631691086E+02  energy without entropy=  -0.614699472511E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5859: real time    0.5859
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7464: real time    0.7464

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.2261377E-06  (-0.4152416E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5754353 magnetization 

  free energy =  -0.614631688824E+02  energy without entropy=  -0.614699478561E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0559: real time    0.0559
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1621: real time    0.1621
    STRESS:  cpu time    0.4408: real time    0.4410
    FORCOR:  cpu time    0.1750: real time    0.1751
    FORHAR:  cpu time    0.0436: real time    0.0436
    MIXING:  cpu time    0.0243: real time    0.0243
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59636

 E6    (eV) :    -0.4084
 E8    (eV) :    -0.1879
 % E8        : 31.51
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4581.77350  4848.89211 -5627.45389    50.83947   -12.10112     5.66155
  Hartree  4663.54359  4716.71562 -4604.98632    12.75452    -2.20170     1.91743
  E(xc)    -112.11059  -111.90821  -116.09624     0.20259    -0.04361     0.01916
  Local   -9604.02888 -9890.33939  9833.26210   -59.25534    12.65515    -7.20940
  n-local    -9.14520   -18.54967   -18.18332     0.12872     0.40737    -0.02153
  augment    -2.14395    -2.18002    -1.95675    -0.01068     0.00628     0.00021
  Kinetic   419.10134   448.45631   525.77610    -7.05943     1.19419    -0.31263
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.32235    -0.48738    -0.00156     0.06496     0.00311     0.00167
  -------------------------------------------------------------------------------------
  Total     -53.95018    -0.01828    -0.25754    -2.33519    -0.08033     0.05646
  in kB    -154.25706    -0.05226    -0.73636    -6.67691    -0.22969     0.16144
  external pressure =      -51.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.47 kB
  total pressure  =    -51.21 kB
  Total+kin.  -153.732       0.634      -0.524      -6.586      -0.179       0.145


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.05953336 eV

  energy  without entropy=      -62.06631233  energy(sigma->0) =      -62.06122810
  enthalpy is  TOTEN    =       -62.05949838 eV   P V=        0.00003497

 d Force = 0.2973823E-01[ 0.196E-01, 0.399E-01]  d Energy = 0.2967775E-01 0.605E-04
 d Force =-0.2309907E-01[-0.683E-01, 0.221E-01]  d Ewald  =-0.2312346E-01 0.244E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1563: real time    0.1563


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.059498  see above
  kinetic energy EKIN   =         0.262167
  kin. lattice  EKIN_LAT=         0.000000  (temperature  253.52 K)
  nose potential ES     =         0.010083
  nose kinetic   EPS    =         0.000279
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786970 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.0363: real time    0.0363
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    6.6965: real time    6.6969


--------------------------------------- Iteration     74(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1578
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6301: real time    0.6302
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8526: real time    0.8527

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3465563E-01  (-0.1133633E+00)
 number of electron      31.9999995 magnetization 
 augmentation part        0.5736707 magnetization 

  free energy =  -0.614978247385E+02  energy without entropy=  -0.615025560012E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7649: real time    0.7650
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    1.0056: real time    1.0057

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.3147112E-03  (-0.2282199E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.5741602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8809
  4.6275  3.3485  0.5952  0.6763  0.6763  1.2316  1.2316  0.7974  0.8921  0.8921
  1.1115  1.1115  1.0728  1.0728  1.3312  1.3312  1.8415  1.8415  1.5539  1.7662
  2.3522  2.3522  2.1505  2.1505  2.6714  2.6714  2.0664  2.1388  2.3485  2.3485
  2.6084  2.5702  2.5177  2.5177  2.3899  2.3899  2.3474

  free energy =  -0.614981394497E+02  energy without entropy=  -0.615028475334E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1557: real time    0.1557
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7740: real time    0.7741
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.0147: real time    1.0148

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.2035366E-03  (-0.1704340E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.5742747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8637
  4.6473  3.3500  0.6700  0.6700  0.8041  0.8041  1.2291  1.2291  0.7908  0.8155
  1.1136  1.1136  0.9647  0.9647  1.1732  1.1732  1.8292  1.8292  1.5943  1.6856
  1.6856  2.3779  2.3779  2.6873  2.6873  2.1817  2.1817  2.0662  2.1369  2.3195
  2.3195  2.5963  2.5963  2.5183  2.5183  2.3875  2.3875  2.3445

  free energy =  -0.614983429863E+02  energy without entropy=  -0.615030735414E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1567
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.8717: real time    0.8736
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0287: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time    1.1144: real time    1.1163

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.9019439E-05  (-0.6086303E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.5742822 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8473
  4.6659  3.3508  0.6044  0.6044  1.2403  1.2403  0.8684  0.8684  1.0654  1.0654
  0.8002  0.8887  0.8887  0.9867  1.1412  1.3006  1.3006  1.8617  1.8617  1.6032
  1.6032  1.5737  2.3762  2.3762  2.6999  2.1796  2.1796  2.0524  2.6217  2.6217
  2.1668  2.5808  2.5205  2.5205  2.3170  2.3170  2.3370  2.3974  2.3974

  free energy =  -0.614983520057E+02  energy without entropy=  -0.615030863212E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1545: real time    0.1545
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5700: real time    0.5701
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.8092: real time    0.8092

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1231031E-05  (-0.7681750E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.5742815 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9126
  4.4716  0.6468  0.6468  1.2358  1.2358  1.1231  1.1231  0.8112  0.9194  0.9194
  0.9345  1.1628  1.3398  1.5904  1.5904  3.0105  1.9141  1.9141  1.7920  2.3053
  2.3053  2.7246  2.7246  2.1327  2.1914  2.1914  2.5731  2.5731  2.4800  2.4800
  2.3376  2.3376  2.5247  2.4016  2.2759

  free energy =  -0.614983532368E+02  energy without entropy=  -0.615030879821E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1606
    SETDIJ:  cpu time    0.0038: real time    0.0038
     EDDAV:  cpu time    0.5883: real time    0.5883
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0258: real time    0.0258
    --------------------------------------------
      LOOP:  cpu time    0.8354: real time    0.8361

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4017812E-05  (-0.4337876E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.5742809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8966
  4.4720  0.6420  0.6420  0.7657  0.8189  0.8189  1.1054  1.1054  1.3416  1.3416
  1.0255  1.0255  1.1584  3.0420  1.3713  1.6034  1.6034  1.8107  1.9884  1.9884
  2.7812  2.3129  2.3129  2.7105  2.0691  2.2440  2.2440  2.5570  2.5570  2.4625
  2.4625  2.5232  2.2496  2.3551  2.3551  2.4089

  free energy =  -0.614983572546E+02  energy without entropy=  -0.615030913548E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1573
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5852: real time    0.5854
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7444: real time    0.7447

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1173989E-06  (-0.1343699E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.5742809 magnetization 

  free energy =  -0.614983573720E+02  energy without entropy=  -0.615030917717E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0565: real time    0.0565
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1703: real time    0.1703
    STRESS:  cpu time    0.4379: real time    0.4380
    FORCOR:  cpu time    0.1630: real time    0.1630
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0287: real time    0.0287
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59585

 E6    (eV) :    -0.4081
 E8    (eV) :    -0.1878
 % E8        : 31.51
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4583.68166  4846.84443 -5627.59804    53.43738   -10.79732     6.31578
  Hartree  4663.10702  4716.63988 -4604.85924    13.33450    -2.02064     2.12494
  E(xc)    -112.06862  -111.87346  -116.06002     0.21488    -0.04006     0.02119
  Local   -9604.97574 -9889.06498  9833.28593   -62.26056    11.40994    -8.02076
  n-local    -9.16859   -18.42605   -18.15907     0.13450     0.36370    -0.02917
  augment    -2.13985    -2.16809    -1.95182    -0.01056     0.00509     0.00018
  Kinetic   418.67457   448.19707   525.71191    -7.49903     1.10802    -0.34276
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.33062    -0.49025    -0.00159     0.06272     0.00247     0.00116
  -------------------------------------------------------------------------------------
  Total     -53.83781    -0.95910    -0.24958    -2.58617     0.03121     0.07056
  in kB    -153.93578    -2.74231    -0.71362    -7.39451     0.08922     0.20175
  external pressure =      -52.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.54 kB
  total pressure  =    -51.93 kB
  Total+kin.  -153.408      -1.890      -0.481      -7.267       0.249       0.217


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.09420744 eV

  energy  without entropy=      -62.09894184  energy(sigma->0) =      -62.09539104
  enthalpy is  TOTEN    =       -62.09417246 eV   P V=        0.00003497

 d Force = 0.3475451E-01[ 0.229E-01, 0.466E-01]  d Energy = 0.3467408E-01 0.804E-04
 d Force = 0.2836690E+00[ 0.231E+00, 0.336E+00]  d Ewald  = 0.2836548E+00 0.142E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.094172  see above
  kinetic energy EKIN   =         0.296226
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.46 K)
  nose potential ES     =         0.010237
  nose kinetic   EPS    =         0.000265
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787445 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    7.5286: real time    7.5320


--------------------------------------- Iteration     75(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1609
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6210: real time    0.6212
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8468: real time    0.8470

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3197825E-01  (-0.1261362E+00)
 number of electron      31.9999995 magnetization 
 augmentation part        0.5721559 magnetization 

  free energy =  -0.615303355092E+02  energy without entropy=  -0.615333208585E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1626: real time    0.1627
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7351: real time    0.7352
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0282: real time    0.0282
    --------------------------------------------
      LOOP:  cpu time    0.9838: real time    0.9840

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.3320603E-03  (-0.2543005E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.5726969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8774
  4.5521  0.5895  0.5895  0.5983  0.6644  1.1753  1.1753  0.7657  0.9692  0.9692
  0.9156  1.3173  1.3173  1.1664  3.0617  1.6390  1.6390  1.6360  1.8177  1.8177
  2.2935  2.2935  2.8068  2.5920  2.5920  2.0715  2.0715  2.6482  2.4642  2.4642
  2.3206  2.3206  2.5291  2.4699  2.4699  2.0689  2.2435  2.2435

  free energy =  -0.615306675694E+02  energy without entropy=  -0.615337571465E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1623
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8163: real time    0.8167
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0563
    MIXING:  cpu time    0.0294: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time    1.0663: real time    1.0668

 eigenvalue-minimisations  :   244
 total energy-change (2. order) :-0.2104412E-03  (-0.2026544E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.5727961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8570
  4.5575  0.5459  0.5459  0.9558  0.9558  0.7617  0.7617  0.7443  0.9310  1.3045
  1.3045  1.0906  1.0906  1.2571  1.2571  3.0741  1.2858  1.6163  1.6163  1.8233
  1.8233  2.8381  2.3578  2.3578  2.5651  2.5651  2.6489  2.1741  2.1741  2.0886
  2.0886  2.3325  2.3325  2.2158  2.4935  2.4935  2.5112  2.4407  2.4407

  free energy =  -0.615308780106E+02  energy without entropy=  -0.615339679975E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1642: real time    0.1642
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8705: real time    0.8709
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.1203: real time    1.1208

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1884457E-04  (-0.6297982E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.5728087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8935
  4.2826  0.5403  0.5403  0.6910  1.2907  1.2907  0.8193  1.0060  1.0060  0.9549
  1.5484  1.5484  1.3343  1.4260  1.4260  1.5080  1.8872  1.8872  2.9270  2.8863
  2.2388  2.2388  2.0367  2.4743  2.4743  2.1830  2.1830  2.2597  2.2597  2.6479
  2.5585  2.5585  2.4451  2.4451  2.4700

  free energy =  -0.615308968552E+02  energy without entropy=  -0.615339881023E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1749: real time    0.1750
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5949: real time    0.5950
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7719: real time    0.7721

 eigenvalue-minimisations  :   162
 total energy-change (2. order) :-0.9374435E-06  (-0.1559025E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.5728087 magnetization 

  free energy =  -0.615308977926E+02  energy without entropy=  -0.615339892946E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0565: real time    0.0566
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1645: real time    0.1645
    STRESS:  cpu time    0.4441: real time    0.4441
    FORCOR:  cpu time    0.1650: real time    0.1650
    FORHAR:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0242: real time    0.0242
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59525

 E6    (eV) :    -0.4077
 E8    (eV) :    -0.1875
 % E8        : 31.51
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4586.31069  4843.92847 -5627.77720    55.81482    -9.40789     6.92658
  Hartree  4662.75754  4716.40801 -4604.81027    13.84727    -1.82664     2.32079
  E(xc)    -112.01281  -111.83102  -116.01372     0.22586    -0.03607     0.02307
  Local   -9606.68701 -9886.94998  9833.51609   -64.95204    10.07187    -8.77670
  n-local    -9.19507   -18.28719   -18.10174     0.14479     0.31531    -0.03541
  augment    -2.13396    -2.15354    -1.94622    -0.01092     0.00396     0.00012
  Kinetic   418.11129   448.00553   525.51498    -7.93141     1.00196    -0.37831
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.34056    -0.49397    -0.00160     0.05987     0.00181     0.00063
  -------------------------------------------------------------------------------------
  Total     -53.80754    -1.99134    -0.23733    -2.80176     0.12432     0.08077
  in kB    -153.84923    -5.69375    -0.67858    -8.01094     0.35546     0.23094
  external pressure =      -53.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.60 kB
  total pressure  =    -52.80 kB
  Total+kin.  -153.318      -4.676      -0.420      -7.866       0.622       0.272


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.12614780 eV

  energy  without entropy=      -62.12923931  energy(sigma->0) =      -62.12692068
  enthalpy is  TOTEN    =       -62.12611283 eV   P V=        0.00003497

 d Force = 0.3204312E-01[ 0.186E-01, 0.454E-01]  d Energy = 0.3194037E-01 0.103E-03
 d Force = 0.4661071E+00[ 0.408E+00, 0.524E+00]  d Ewald  = 0.4660903E+00 0.169E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1619


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.126113  see above
  kinetic energy EKIN   =         0.327645
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.85 K)
  nose potential ES     =         0.010389
  nose kinetic   EPS    =         0.000268
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787810 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.0366: real time    0.0366
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0368: real time    0.0368
     LOOP+:  cpu time    5.9416: real time    5.9431


--------------------------------------- Iteration     76(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1687: real time    0.1688
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6243: real time    0.6243
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8554: real time    0.8554

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2313171E-01  (-0.1353238E+00)
 number of electron      31.9999995 magnetization 
 augmentation part        0.5705444 magnetization 

  free energy =  -0.615540285637E+02  energy without entropy=  -0.615562490742E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7224: real time    0.7225
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0535: real time    0.0535
    MIXING:  cpu time    0.0317: real time    0.0317
    --------------------------------------------
      LOOP:  cpu time    0.9687: real time    0.9687

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.3686218E-03  (-0.2667436E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.5711386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8702
  4.3324  0.5059  0.5059  0.6478  0.8198  0.8198  1.1846  1.1846  0.8900  0.8900
  1.1090  1.1090  1.5573  1.5573  1.4988  1.4988  1.5952  1.5952  2.9169  2.9169
  2.2534  2.2534  2.1222  2.1222  2.0018  2.7347  2.1415  2.2634  2.2634  2.4545
  2.4545  2.5495  2.5495  2.5359  2.4517  2.4517  2.4599

  free energy =  -0.615543971856E+02  energy without entropy=  -0.615567029082E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1667: real time    0.1667
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8208: real time    0.8208
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0285: real time    0.0285
    --------------------------------------------
      LOOP:  cpu time    1.0740: real time    1.0741

 eigenvalue-minimisations  :   244
 total energy-change (2. order) :-0.2528302E-03  (-0.2144899E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.5712169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8564
  4.3819  0.4863  0.4863  1.1557  1.1557  0.6580  0.7912  0.7912  0.8181  0.9297
  0.9297  1.5753  1.5753  1.2369  1.2369  1.5552  1.5552  1.8157  1.8157  2.9509
  2.9509  2.0978  2.0978  2.1705  2.1705  2.4831  2.4831  2.6530  2.5549  2.5549
  2.5531  2.4471  2.4471  2.4575  2.2573  2.2573  2.0375  1.9704

  free energy =  -0.615546500157E+02  energy without entropy=  -0.615569574419E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7992: real time    0.7992
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    1.0433: real time    1.0434

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1531002E-04  (-0.7231093E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.5712299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8486
  4.3790  0.4734  0.4734  1.1491  1.1491  0.6538  0.7208  0.7208  2.0098  2.0098
  1.5644  1.5644  0.8557  1.0128  1.0128  0.9909  1.2898  1.2898  1.5807  1.5807
  2.9512  2.9512  2.0420  2.0420  1.8665  2.0307  2.2309  2.2309  2.1471  2.4998
  2.4998  2.3650  2.4893  2.4893  2.5831  2.5831  2.4680  2.5601  2.5845

  free energy =  -0.615546653257E+02  energy without entropy=  -0.615569716140E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1622: real time    0.1622
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.5658: real time    0.5676
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.8119: real time    0.8138

 eigenvalue-minimisations  :   154
 total energy-change (2. order) : 0.2643858E-05  (-0.1090008E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.5712314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8944
  3.7366  0.5223  0.5223  0.7176  0.7176  1.1050  1.1050  1.3229  1.3229  0.9581
  1.1581  1.2244  2.0465  2.0465  1.5878  1.5878  1.8058  1.8058  2.9118  1.8440
  2.0203  2.0203  2.3576  2.3576  2.6880  2.6880  2.5622  2.5622  2.2185  2.5319
  2.5319  2.3928  2.3928  2.4952  2.4352

  free energy =  -0.615546626819E+02  energy without entropy=  -0.615569686316E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1604
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5750: real time    0.5752
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7374: real time    0.7376

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5647130E-06  (-0.6904574E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.5712314 magnetization 

  free energy =  -0.615546632466E+02  energy without entropy=  -0.615569686183E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0537: real time    0.0537
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1642: real time    0.1643
    STRESS:  cpu time    0.4458: real time    0.4459
    FORCOR:  cpu time    0.1638: real time    0.1638
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0243: real time    0.0243
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59462

 E6    (eV) :    -0.4073
 E8    (eV) :    -0.1873
 % E8        : 31.50
    FORVDW:  cpu time    0.0054: real time    0.0055

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4589.43938  4840.46997 -5627.97395    57.95747    -8.00571     7.48044
  Hartree  4662.52257  4716.08623 -4604.82409    14.29432    -1.62726     2.49985
  E(xc)    -111.95162  -111.78756  -115.96459     0.23553    -0.03172     0.02475
  Local   -9609.00961 -9884.28596  9833.90350   -67.31625     8.69981    -9.45720
  n-local    -9.23100   -18.14605   -18.01771     0.16095     0.26346    -0.03887
  augment    -2.12722    -2.13807    -1.94082    -0.01175     0.00300    -0.00002
  Kinetic   417.48956   447.91911   525.20717    -8.36336     0.88438    -0.42311
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.35139    -0.49818    -0.00160     0.05660     0.00115     0.00011
  -------------------------------------------------------------------------------------
  Total     -53.83699    -2.99816    -0.22974    -2.98650     0.18712     0.08593
  in kB    -153.93343    -8.57249    -0.65689    -8.53914     0.53502     0.24571
  external pressure =      -54.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.66 kB
  total pressure  =    -53.73 kB
  Total+kin.  -153.393      -7.432      -0.370      -8.394       0.888       0.304


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.14928707 eV

  energy  without entropy=      -62.15159244  energy(sigma->0) =      -62.14986341
  enthalpy is  TOTEN    =       -62.14925210 eV   P V=        0.00003497

 d Force = 0.2325144E-01[ 0.910E-02, 0.374E-01]  d Energy = 0.2313926E-01 0.112E-03
 d Force = 0.5266001E+00[ 0.467E+00, 0.586E+00]  d Ewald  = 0.5265585E+00 0.417E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1586


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.149252  see above
  kinetic energy EKIN   =         0.350473
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.92 K)
  nose potential ES     =         0.010545
  nose kinetic   EPS    =         0.000285
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787950 eV

  maximum distance moved by ions :      0.34E-02

    WAVPRE:  cpu time    0.0365: real time    0.0365
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time    6.6375: real time    6.6401


--------------------------------------- Iteration     77(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6184: real time    0.6184
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8395: real time    0.8396

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1178171E-01  (-0.1390964E+00)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5690654 magnetization 

  free energy =  -0.615664443916E+02  energy without entropy=  -0.615683465618E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1558: real time    0.1558
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7229: real time    0.7229
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0534: real time    0.0534
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.9602: real time    0.9602

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.4629802E-03  (-0.2611030E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5696799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8655
  4.1544  0.3636  0.8320  0.8320  0.6753  0.6753  1.3493  1.3493  0.8903  0.8903
  0.8931  1.1054  1.9799  1.9799  1.6418  1.6418  1.4253  1.4253  2.9961  1.8106
  1.8106  2.6559  2.6559  2.7290  2.2531  2.2531  2.0340  2.1272  2.1272  2.5259
  2.5259  2.4897  2.4897  2.4504  2.4504  2.3250  2.2078

  free energy =  -0.615669073717E+02  energy without entropy=  -0.615688560549E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7976: real time    0.7979
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.0405: real time    1.0408

 eigenvalue-minimisations  :   250
 total energy-change (2. order) :-0.2068627E-03  (-0.2008742E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5697248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8523
  4.1764  0.3378  0.5151  0.8232  0.8232  0.6756  0.6756  1.3233  1.3233  0.9114
  0.9594  1.1541  1.1541  2.9992  1.5882  1.5882  2.0218  2.0218  1.5614  1.7923
  1.7923  1.6875  2.6967  2.6081  2.6081  2.2896  2.2896  2.0595  2.1384  2.1384
  2.6103  2.3047  2.3047  2.5214  2.5214  2.4564  2.4564  2.4772

  free energy =  -0.615671142344E+02  energy without entropy=  -0.615690643187E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1562
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8022: real time    0.8022
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0532: real time    0.0532
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    1.0426: real time    1.0426

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.8150291E-05  (-0.6710315E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5697444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8364
  4.1771  0.3197  0.6270  0.6270  0.7632  0.7632  0.8924  0.8924  0.9093  1.0422
  1.0422  1.3168  1.3168  1.4868  1.4868  1.1574  3.0010  2.0493  2.0493  1.5755
  1.8028  1.8028  2.7239  2.2850  2.2850  2.6055  2.6055  1.9964  2.1178  2.1178
  2.0689  2.6264  2.3191  2.3191  2.5209  2.5209  2.4647  2.4647  2.4778

  free energy =  -0.615671223847E+02  energy without entropy=  -0.615690736476E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6212: real time    0.6212
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0536: real time    0.0537
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.8634: real time    0.8634

 eigenvalue-minimisations  :   178
 total energy-change (2. order) :-0.1140557E-05  (-0.1229245E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5697436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8649
  3.9633  0.3838  0.6024  0.7654  0.7654  0.7368  1.0185  1.0185  1.1230  1.5341
  1.5341  1.3550  1.3550  1.4208  1.6388  1.6388  2.0694  2.0694  1.9047  1.9047
  1.9932  2.8038  2.3467  2.3467  2.2125  2.2125  2.6604  2.4446  2.4446  2.5993
  2.5640  2.5640  2.3891  2.4298  2.4581

  free energy =  -0.615671235253E+02  energy without entropy=  -0.615690745256E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1565: real time    0.1565
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5752: real time    0.5756
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.8123: real time    0.8127

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.1381439E-05  (-0.2627057E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5697449 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8594
  4.0663  0.5671  0.5671  0.6169  0.6169  0.8458  0.8458  1.1547  1.1547  1.1505
  1.1505  1.3539  1.3539  1.6926  1.6926  1.8296  1.8296  1.6581  2.0825  2.0825
  1.9789  2.7513  2.2982  2.2982  2.6623  2.2401  2.2401  2.4967  2.4967  2.5524
  2.5524  2.3417  2.3417  2.4382  2.4382  2.4992

  free energy =  -0.615671221438E+02  energy without entropy=  -0.615690729971E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1579
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5813: real time    0.5816
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.8235: real time    0.8238

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3829322E-05  (-0.3177406E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5697473 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8722
  4.0660  0.7861  0.7861  0.6035  0.6035  0.7812  1.1039  1.1039  1.0020  1.0020
  1.1058  1.1684  1.6768  1.6768  1.3962  1.8805  1.8805  1.7143  1.9352  1.9352
  2.0579  2.0579  2.7925  2.7925  2.3257  2.3257  2.1777  2.3477  2.3477  2.4963
  2.4963  2.5240  2.5240  2.5214  2.4455  2.4455  2.3832

  free energy =  -0.615671259731E+02  energy without entropy=  -0.615690772418E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5786: real time    0.5789
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0569: real time    0.0569
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.8231: real time    0.8235

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3733276E-05  (-0.3088508E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5697482 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8634
  4.0626  0.8252  0.8252  1.0144  1.0144  0.6515  0.6515  0.7377  0.7377  1.1358
  1.1358  1.1563  1.1563  1.9155  1.9155  1.3818  1.6977  1.6977  2.8533  2.8533
  1.6499  2.1054  2.1054  2.2954  2.2954  1.9617  2.6305  2.1426  2.2072  2.3508
  2.3508  2.4984  2.4984  2.5113  2.5113  2.4349  2.4349  2.4036

  free energy =  -0.615671297064E+02  energy without entropy=  -0.615690814285E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1636: real time    0.1638
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5487: real time    0.5488
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7143: real time    0.7145

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.7261433E-06  (-0.1178385E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.5697482 magnetization 

  free energy =  -0.615671304326E+02  energy without entropy=  -0.615690821656E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0533: real time    0.0533
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1619: real time    0.1619
    STRESS:  cpu time    0.4435: real time    0.4435
    FORCOR:  cpu time    0.1620: real time    0.1620
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0284: real time    0.0284
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59402

 E6    (eV) :    -0.4069
 E8    (eV) :    -0.1871
 % E8        : 31.50
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4592.82486  4836.79530 -5628.17105    59.84766    -6.64608     7.96614
  Hartree  4662.38625  4715.72749 -4604.85640    14.68619    -1.42992     2.65930
  E(xc)    -111.89133  -111.74734  -115.91759     0.24375    -0.02711     0.02620
  Local   -9611.69228 -9881.35420  9834.33016   -69.36775     7.34263   -10.05012
  n-local    -9.27522   -18.01233   -17.93035     0.17974     0.20944    -0.03919
  augment    -2.12075    -2.12355    -1.93610    -0.01296     0.00221    -0.00025
  Kinetic   416.85337   447.92651   524.87791    -8.77300     0.76411    -0.47705
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.36226    -0.50250    -0.00160     0.05317     0.00050    -0.00041
  -------------------------------------------------------------------------------------
  Total     -53.89501    -3.90827    -0.22266    -3.14320     0.21579     0.08463
  in kB    -154.09932   -11.17472    -0.63663    -8.98719     0.61701     0.24198
  external pressure =      -55.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.69 kB
  total pressure  =    -54.62 kB
  Total+kin.  -153.544      -9.980      -0.321      -8.857       1.026       0.309


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.16115255 eV

  energy  without entropy=      -62.16310428  energy(sigma->0) =      -62.16164048
  enthalpy is  TOTEN    =       -62.16111757 eV   P V=        0.00003497

 d Force = 0.1199644E-01[-0.184E-02, 0.258E-01]  d Energy = 0.1186548E-01 0.131E-03
 d Force = 0.4863733E+00[ 0.431E+00, 0.542E+00]  d Ewald  = 0.4862989E+00 0.744E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1565: real time    0.1565


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.161118  see above
  kinetic energy EKIN   =         0.362269
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.33 K)
  nose potential ES     =         0.010706
  nose kinetic   EPS    =         0.000312
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787831 eV

  maximum distance moved by ions :      0.36E-02

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0369: real time    0.0369
     LOOP+:  cpu time    9.0593: real time    9.0610


--------------------------------------- Iteration     78(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1600: real time    0.1600
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6399: real time    0.6404
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0544
    MIXING:  cpu time    0.0087: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    0.8650: real time    0.8657

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1785836E-02  (-0.1375478E+00)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5678807 magnetization 

  free energy =  -0.615689155427E+02  energy without entropy=  -0.615705721153E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1633: real time    0.1635
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7328: real time    0.7329
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0533: real time    0.0533
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.9802: real time    0.9806

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.5155396E-03  (-0.2406587E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5684883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8838
  3.5597  0.5581  0.5581  1.0094  1.0094  0.6949  0.9517  1.0971  1.0971  1.5817
  1.5817  1.2289  1.2289  1.7072  1.7072  2.9918  1.6965  1.7584  1.8791  2.4146
  2.4146  2.1591  2.1591  2.6371  2.1584  2.1584  2.3873  2.3873  2.5379  2.5379
  2.5159  2.4286  2.4286  2.3556  2.3556

  free energy =  -0.615694310823E+02  energy without entropy=  -0.615711177330E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1681: real time    0.1681
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8282: real time    0.8283
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    1.0791: real time    1.0791

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1766024E-03  (-0.1810833E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5684966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8617
  3.5925  0.5929  0.5929  1.0252  1.0252  0.8035  0.8035  0.9385  1.0825  1.0825
  1.6065  1.6065  1.2230  1.2230  3.0050  1.7245  1.7245  1.7263  1.7881  1.8706
  2.4065  2.4065  2.1323  2.1323  2.6634  2.4221  2.4221  2.5416  2.5104  2.5104
  2.4164  2.4164  2.1588  2.2337  2.2337  2.3775

  free energy =  -0.615696076848E+02  energy without entropy=  -0.615712948292E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1563: real time    0.1563
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8175: real time    0.8177
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0576: real time    0.0577
    MIXING:  cpu time    0.0269: real time    0.0269
    --------------------------------------------
      LOOP:  cpu time    1.0604: real time    1.0606

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1154462E-04  (-0.5689257E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5685213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8550
  3.6290  0.5851  0.5851  0.6754  0.8768  0.8768  1.2458  1.2458  0.9413  1.0540
  1.0540  1.6322  1.6322  1.3271  1.3271  2.9752  1.6684  1.6684  1.8412  1.8412
  1.7508  2.0920  2.0920  2.4460  2.4460  2.6676  2.4349  2.4349  2.5656  2.5656
  2.1616  2.5180  2.4299  2.4086  2.4086  2.2656  2.2656

  free energy =  -0.615696192294E+02  energy without entropy=  -0.615713063641E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1607
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6071: real time    0.6071
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.8533: real time    0.8533

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.5432634E-05  (-0.1091630E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5685206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8674
  3.8265  0.5914  0.5914  0.9060  0.9060  0.7565  0.8949  0.8949  1.2962  1.2962
  1.0751  1.0751  1.5563  1.5563  2.9800  1.7784  1.7784  1.3731  2.5328  2.5328
  1.7021  1.8139  1.8139  2.0604  2.0604  2.6617  2.4587  2.4587  2.5810  2.5197
  2.5197  2.4531  2.4531  2.3765  2.2774  2.2774  2.1376  2.1376

  free energy =  -0.615696246620E+02  energy without entropy=  -0.615713113119E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5872: real time    0.5873
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.8315: real time    0.8316

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4192472E-05  (-0.5577223E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5685197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8555
  3.8287  0.5912  0.5912  0.8245  0.8245  0.8040  0.8661  0.8661  1.0786  1.0786
  1.3205  1.3205  1.5629  1.5629  1.3175  1.6028  1.6028  3.0306  1.6601  1.7012
  2.3569  2.3569  1.9223  1.9223  2.1458  2.1458  2.2606  2.2606  2.2044  2.2044
  2.4132  2.4132  2.3771  2.5666  2.5666  2.6062  2.5981  2.5281  2.4820

  free energy =  -0.615696288545E+02  energy without entropy=  -0.615713154861E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1574
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5990: real time    0.5991
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    0.8419: real time    0.8421

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1616787E-05  (-0.1777637E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5685189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8615
  0.6236  0.6236  0.9410  0.9410  0.9291  0.9291  0.9716  1.1436  1.1436  1.6497
  1.6497  3.0265  1.3122  1.4539  1.4539  2.1338  2.1338  1.8475  1.8475  2.4851
  2.4851  2.1959  2.1959  2.6901  2.6901  2.5920  2.5669  2.1253  2.2608  2.2608
  2.3559  2.3559  2.4237  2.3865  2.3264

  free energy =  -0.615696304713E+02  energy without entropy=  -0.615713170441E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5806: real time    0.5810
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    0.8215: real time    0.8219

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1065429E-05  (-0.7464307E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5685187 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8635
  0.5984  0.5984  0.9971  0.9971  0.9177  0.9177  0.9639  1.0631  1.0631  1.7166
  1.7166  1.2865  1.3945  1.4458  2.9883  1.7158  1.7158  2.2923  2.2923  2.8417
  2.4876  2.4876  2.0383  2.0383  2.6568  2.6568  2.0395  2.2205  2.2205  2.4966
  2.4409  2.4208  2.3706  2.3706  2.3093  2.3093

  free energy =  -0.615696315367E+02  energy without entropy=  -0.615713181778E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1649: real time    0.1650
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5503: real time    0.5503
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7172: real time    0.7173

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.4183780E-06  (-0.3330902E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5685187 magnetization 

  free energy =  -0.615696319551E+02  energy without entropy=  -0.615713186318E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0553: real time    0.0553
    FORLOC:  cpu time    0.0125: real time    0.0125
    FORNL :  cpu time    0.1645: real time    0.1646
    STRESS:  cpu time    0.4370: real time    0.4373
    FORCOR:  cpu time    0.1632: real time    0.1632
    FORHAR:  cpu time    0.0435: real time    0.0435
    MIXING:  cpu time    0.0258: real time    0.0258
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59348

 E6    (eV) :    -0.4066
 E8    (eV) :    -0.1869
 % E8        : 31.49
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4596.21573  4833.21192 -5628.35232    61.47037    -5.36474     8.37568
  Hartree  4662.32807  4715.38977 -4604.87999    15.02834    -1.24027     2.79723
  E(xc)    -111.83714  -111.71363  -115.87657     0.25053    -0.02234     0.02741
  Local   -9614.47735 -9878.44952  9834.71684   -71.10939     6.03504   -10.54758
  n-local    -9.32726   -17.89548   -17.85544     0.19963     0.15437    -0.03646
  augment    -2.11533    -2.11132    -1.93231    -0.01431     0.00167    -0.00051
  Kinetic   416.24835   448.01476   524.58548    -9.14730     0.64782    -0.53802
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.37234    -0.50656    -0.00159     0.04981    -0.00011    -0.00089
  -------------------------------------------------------------------------------------
  Total     -53.95492    -4.67771    -0.21354    -3.27233     0.21144     0.07686
  in kB    -154.27062   -13.37475    -0.61056    -9.35642     0.60456     0.21975
  external pressure =      -56.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.70 kB
  total pressure  =    -55.38 kB
  Total+kin.  -153.693     -12.193      -0.268      -9.252       1.030       0.286


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.16311681 eV

  energy  without entropy=      -62.16480349  energy(sigma->0) =      -62.16353848
  enthalpy is  TOTEN    =       -62.16308184 eV   P V=        0.00003497

 d Force = 0.2107560E-02[-0.106E-01, 0.148E-01]  d Energy = 0.1964265E-02 0.143E-03
 d Force = 0.3738542E+00[ 0.328E+00, 0.420E+00]  d Ewald  = 0.3737584E+00 0.958E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1617: real time    0.1617


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.163082  see above
  kinetic energy EKIN   =         0.364327
  kin. lattice  EKIN_LAT=         0.000000  (temperature  352.32 K)
  nose potential ES     =         0.010875
  nose kinetic   EPS    =         0.000343
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787537 eV

  maximum distance moved by ions :      0.37E-02

    WAVPRE:  cpu time    0.0490: real time    0.0490
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    9.2076: real time    9.2102


--------------------------------------- Iteration     79(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1626: real time    0.1626
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6516: real time    0.6518
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8787: real time    0.8789

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.4400509E-02  (-0.1324521E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5670833 magnetization 

  free energy =  -0.615652310281E+02  energy without entropy=  -0.615666774035E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7540: real time    0.7617
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.9992: real time    1.0070

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.6153813E-03  (-0.2150048E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5676298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8375
  0.5778  0.5778  0.9827  0.9827  0.8926  0.8926  1.0899  1.0899  0.9389  1.0628
  1.0628  1.6335  1.6335  3.0787  1.3787  1.3787  2.2437  2.2437  1.5960  1.8112
  1.8112  2.5381  2.5381  2.0984  2.0984  2.7291  2.7291  2.6303  2.6303  2.5066
  2.5066  2.0920  2.0920  2.4546  2.2712  2.2712  2.3609  2.3189

  free energy =  -0.615658464093E+02  energy without entropy=  -0.615673052442E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1631: real time    0.1631
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8234: real time    0.8234
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0316: real time    0.0316
    --------------------------------------------
      LOOP:  cpu time    1.0743: real time    1.0743

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1587932E-03  (-0.1492927E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5676018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8107
  0.6222  0.6222  0.5918  0.9248  0.9248  1.0503  1.0503  0.9688  0.9688  1.0422
  1.0422  1.0122  1.5891  1.5891  3.0854  1.3733  1.5153  1.5574  2.2169  2.2169
  2.5506  2.5506  1.8983  1.8983  2.7341  2.7341  2.6269  2.6269  2.0802  2.0802
  2.5042  2.5042  2.4415  2.3595  2.2765  2.2765  2.1654  2.1654  2.1810

  free energy =  -0.615660052025E+02  energy without entropy=  -0.615674632989E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1820: real time    0.1820
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.8325: real time    0.8326
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0286: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time    1.1021: real time    1.1022

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.7005633E-05  (-0.4678519E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5676221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8025
  0.9809  0.9809  0.6727  0.6727  0.6396  0.7115  1.0316  1.0316  1.1747  1.1747
  1.5553  1.5553  1.2257  1.9053  1.9053  2.9649  1.4867  2.3429  2.3429  1.7752
  1.7752  2.6763  2.6763  2.0291  2.0291  2.1670  2.1670  2.5971  2.5481  2.5481
  2.3749  2.3749  2.3127  2.3127  2.3698

  free energy =  -0.615660122082E+02  energy without entropy=  -0.615674700952E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1634: real time    0.1635
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5805: real time    0.5805
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7460: real time    0.7461

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.4343906E-06  (-0.6156145E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5676221 magnetization 

  free energy =  -0.615660117738E+02  energy without entropy=  -0.615674699170E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1660: real time    0.1660
    STRESS:  cpu time    0.4429: real time    0.4429
    FORCOR:  cpu time    0.1627: real time    0.1627
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0240: real time    0.0240
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59304

 E6    (eV) :    -0.4063
 E8    (eV) :    -0.1867
 % E8        : 31.49
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4599.36537  4829.99835 -5628.50335    62.81480    -4.17915     8.70493
  Hartree  4662.31797  4715.12693 -4604.87708    15.32569    -1.06162     2.91276
  E(xc)    -111.79344  -111.68896  -115.84477     0.25590    -0.01747     0.02838
  Local   -9617.11034 -9875.85777  9835.01434   -72.54443     4.79736   -10.94666
  n-local    -9.38594   -17.80326   -17.79858     0.22065     0.09935    -0.03100
  augment    -2.11137    -2.10172    -1.92967    -0.01571     0.00145    -0.00077
  Kinetic   415.71797   448.17062   524.35063    -9.48550     0.53884    -0.60335
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.38096    -0.51009    -0.00157     0.04675    -0.00070    -0.00136
  -------------------------------------------------------------------------------------
  Total     -53.99839    -5.28355    -0.20770    -3.38185     0.17807     0.06294
  in kB    -154.39491   -15.10701    -0.59386    -9.66954     0.50913     0.17995
  external pressure =      -56.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.70 kB
  total pressure  =    -56.00 kB
  Total+kin.  -153.789     -13.988      -0.229      -9.600       0.911       0.237


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.15905326 eV

  energy  without entropy=      -62.16051140  energy(sigma->0) =      -62.15941780
  enthalpy is  TOTEN    =       -62.15901829 eV   P V=        0.00003497

 d Force =-0.3944957E-02[-0.151E-01, 0.724E-02]  d Energy =-0.4063552E-02 0.119E-03
 d Force = 0.2150706E+00[ 0.180E+00, 0.250E+00]  d Ewald  = 0.2149713E+00 0.992E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1621: real time    0.1621


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.159018  see above
  kinetic energy EKIN   =         0.360355
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.48 K)
  nose potential ES     =         0.011052
  nose kinetic   EPS    =         0.000374
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787237 eV

  maximum distance moved by ions :      0.36E-02

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0384: real time    0.0384
     LOOP+:  cpu time    5.9514: real time    5.9596


--------------------------------------- Iteration     80(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1650: real time    0.1650
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6240: real time    0.6240
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0571: real time    0.0571
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8544: real time    0.8544

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.6501540E-02  (-0.1261921E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5666706 magnetization 

  free energy =  -0.615595106679E+02  energy without entropy=  -0.615608935188E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1706: real time    0.1706
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7354: real time    0.7354
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    0.9894: real time    0.9894

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.7492564E-03  (-0.1952317E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5671120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7936
  0.9963  0.9963  0.6104  0.6104  0.6028  1.0456  1.0456  0.7609  3.0809  1.4594
  1.4594  1.0482  1.1344  1.4685  1.4685  1.2890  2.8072  2.8072  1.8022  1.8022
  1.5520  1.6809  2.1729  2.1729  2.6623  2.5199  2.5199  2.3620  2.3620  2.4347
  2.4347  2.4343  2.2521  2.2521  2.1977  2.0283  2.0283

  free energy =  -0.615602599243E+02  energy without entropy=  -0.615616277055E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.8129: real time    0.8130
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0271: real time    0.0271
    --------------------------------------------
      LOOP:  cpu time    1.0584: real time    1.0585

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1259579E-03  (-0.1229285E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5670918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7644
  0.9527  0.9527  0.5926  0.5926  0.6326  0.7668  0.7668  1.0409  1.0409  3.0825
  0.9660  2.8177  2.8177  1.5120  1.5120  1.1460  1.4677  1.4677  1.7884  1.7884
  1.2842  1.5479  1.6770  2.1800  2.1800  2.6388  2.3593  2.3593  2.5097  2.4854
  2.4854  2.4306  2.4306  2.2697  2.2697  2.0436  2.0436  2.1485

  free energy =  -0.615603858822E+02  energy without entropy=  -0.615617523742E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1625: real time    0.1626
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8225: real time    0.8225
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0323: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time    1.0764: real time    1.0764

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1326910E-04  (-0.4034439E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5671069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7687
  1.3658  1.3658  0.6014  0.6014  0.5520  0.6307  1.0102  1.0102  0.9166  0.9166
  0.9401  3.0827  1.0727  1.6087  1.6087  1.2840  1.4575  1.4575  2.8262  2.8262
  1.7404  1.7404  1.6770  1.6770  2.2335  2.2335  2.6801  2.5214  2.3613  2.3613
  2.4817  2.4817  2.4112  2.4112  2.3306  2.3306  2.0377  2.0377  2.0972

  free energy =  -0.615603991513E+02  energy without entropy=  -0.615617657332E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1623
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5800: real time    0.5800
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    0.8273: real time    0.8273

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5326183E-05  (-0.7067020E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5671060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8129
  0.4388  0.6860  0.6860  0.8252  0.8252  1.0826  1.0826  1.7335  1.7335  1.2982
  1.2982  1.0920  1.5303  1.5303  1.5247  2.6379  2.6379  2.7841  2.7841  1.6767
  1.8640  1.8640  2.1540  2.1540  2.5115  2.4779  2.4779  2.3918  2.3918  2.3110
  2.3110  2.2835  2.2835  1.9916  2.0973

  free energy =  -0.615604044775E+02  energy without entropy=  -0.615617711458E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6010: real time    0.6011
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.8467: real time    0.8468

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.7001091E-05  (-0.2969251E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5671071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7996
  0.4417  0.7113  0.7113  1.5548  1.5548  1.0693  1.0693  0.8595  0.8595  0.8636
  1.4062  1.4062  1.2654  1.4327  1.6689  1.6689  1.6115  2.7964  2.7964  1.8661
  1.8661  2.1261  2.1261  2.5701  2.5701  2.6068  2.0385  2.4783  2.4783  2.4054
  2.4054  2.3325  2.3325  2.2722  2.2722  2.2903

  free energy =  -0.615604114786E+02  energy without entropy=  -0.615617779552E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1615: real time    0.1615
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6035: real time    0.6037
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0268: real time    0.0268
    --------------------------------------------
      LOOP:  cpu time    0.8499: real time    0.8501

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1333459E-05  (-0.2155156E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5671089 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7986
  0.4049  0.4892  1.5021  1.5021  0.9518  0.9518  0.8278  0.9058  1.0082  1.0082
  1.2741  1.2741  1.1815  1.5535  1.5535  1.4472  1.5482  1.8547  1.8547  2.6812
  2.6812  2.7900  2.7900  2.1271  2.1271  2.6067  2.3939  2.3939  2.4935  2.4935
  2.0717  2.1945  2.1945  2.4023  2.4023  2.3063  2.3063

  free energy =  -0.615604128121E+02  energy without entropy=  -0.615617793597E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1651: real time    0.1651
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5910: real time    0.5911
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.8423: real time    0.8424

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2100917E-05  (-0.9034039E-08)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5671098 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8001
  0.4556  0.7045  0.7045  1.2002  1.2002  3.0935  0.7912  0.8742  0.8742  1.2022
  1.2022  1.4885  1.4885  1.2133  1.2133  1.3643  1.3643  1.9096  1.9096  1.5425
  2.8398  2.0397  2.0397  2.6651  2.5473  2.5473  2.5952  2.5013  2.5013  2.1895
  2.1895  2.0523  2.4420  2.3321  2.3321  2.3147  2.3147  2.1650

  free energy =  -0.615604149130E+02  energy without entropy=  -0.615617814224E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1588: real time    0.1588
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5864: real time    0.5865
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0302: real time    0.0302
    --------------------------------------------
      LOOP:  cpu time    0.8347: real time    0.8347

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2788106E-05  (-0.3799379E-08)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5671098 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8162
  3.3512  0.4476  1.2557  1.2557  0.7568  0.7568  0.7617  0.8395  0.8395  1.5787
  1.5787  1.1659  1.1659  1.2624  1.2624  1.0832  1.1675  1.4711  2.9005  1.6417
  1.8836  1.8836  2.6560  2.6560  2.2027  2.2027  2.6592  2.6022  2.3891  2.3891
  2.0591  2.2280  2.2280  2.4679  2.4679  2.3516  2.3516  2.3062  2.3062

  free energy =  -0.615604177011E+02  energy without entropy=  -0.615617842370E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1623
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5823: real time    0.5823
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0301: real time    0.0301
    --------------------------------------------
      LOOP:  cpu time    0.8327: real time    0.8327

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1193001E-05  (-0.1997989E-08)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5671096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8750
  3.3653  0.3698  1.4762  1.4762  0.7392  0.7392  0.7773  3.0545  1.1054  1.1054
  1.0937  1.0937  1.3974  1.3974  1.2521  1.9390  1.9390  1.8394  1.8394  1.8031
  2.7367  2.2679  2.2679  2.0570  2.0570  2.4722  2.4722  2.3063  2.3063  2.5894
  2.5537  2.4657  2.4657  2.4712  2.3321

  free energy =  -0.615604188941E+02  energy without entropy=  -0.615617854507E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1598
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.4936: real time    0.4937
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6554: real time    0.6554

 eigenvalue-minimisations  :   124
 total energy-change (2. order) :-0.2055076E-06  (-0.8695328E-09)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5671096 magnetization 

  free energy =  -0.615604190996E+02  energy without entropy=  -0.615617856490E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0551: real time    0.0551
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1622: real time    0.1622
    STRESS:  cpu time    0.4454: real time    0.4455
    FORCOR:  cpu time    0.1627: real time    0.1627
    FORHAR:  cpu time    0.0427: real time    0.0427
    MIXING:  cpu time    0.0242: real time    0.0242
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59271

 E6    (eV) :    -0.4061
 E8    (eV) :    -0.1866
 % E8        : 31.49
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4602.04587  4827.39931 -5628.61226    63.87441    -3.09138     8.95388
  Hartree  4662.32824  4714.99534 -4604.84259    15.58100    -0.89530     3.00596
  E(xc)    -111.76287  -111.67418  -115.82390     0.25991    -0.01256     0.02909
  Local   -9619.35983 -9873.84890  9835.20165   -73.67509     3.63686   -11.24918
  n-local    -9.45109   -17.74153   -17.76236     0.24350     0.04508    -0.02337
  augment    -2.10918    -2.09488    -1.92846    -0.01715     0.00146    -0.00103
  Kinetic   415.30514   448.37796   524.18551    -9.79071     0.43895    -0.66977
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.38763    -0.51290    -0.00154     0.04417    -0.00125    -0.00180
  -------------------------------------------------------------------------------------
  Total     -54.00901    -5.71742    -0.20160    -3.47997     0.12186     0.04377
  in kB    -154.42527   -16.34754    -0.57643    -9.95009     0.34844     0.12514
  external pressure =      -57.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.69 kB
  total pressure  =    -56.43 kB
  Total+kin.  -153.788     -15.309      -0.194      -9.926       0.689       0.166


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.15313128 eV

  energy  without entropy=      -62.15449783  energy(sigma->0) =      -62.15347292
  enthalpy is  TOTEN    =       -62.15309631 eV   P V=        0.00003497

 d Force =-0.5845633E-02[-0.158E-01, 0.411E-02]  d Energy =-0.5921978E-02 0.763E-04
 d Force = 0.2753985E-01[ 0.442E-02, 0.507E-01]  d Ewald  = 0.2744976E-01 0.901E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1674: real time    0.1674


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.153096  see above
  kinetic energy EKIN   =         0.354402
  kin. lattice  EKIN_LAT=         0.000000  (temperature  342.72 K)
  nose potential ES     =         0.011236
  nose kinetic   EPS    =         0.000404
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787055 eV

  maximum distance moved by ions :      0.33E-02


 mean value of Nose-termostat <S>:     0.017 mean value of <T> :   302.281
 mean temperature <T/S>/<1/S>  :   300.122

    WAVPRE:  cpu time    0.0356: real time    0.0356
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0380: real time    0.0380
     LOOP+:  cpu time   10.8207: real time   10.8214


--------------------------------------- Iteration     81(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1600: real time    0.1600
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6287: real time    0.6287
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8529: real time    0.8529

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.5985316E-02  (-0.1208089E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5666535 magnetization 

  free energy =  -0.615544335781E+02  energy without entropy=  -0.615560081419E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7367: real time    0.7367
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    0.9785: real time    0.9785

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.8338753E-03  (-0.1846530E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5669842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8472
  3.7590  0.3709  0.6866  0.6866  1.3846  1.3846  0.7471  1.0677  1.0677  0.8439
  0.9363  1.1673  1.1673  1.1314  3.0647  1.5500  1.5500  1.9082  1.9082  2.3751
  2.3751  1.8467  1.8467  2.7354  2.2564  2.2564  2.1175  2.1175  2.5800  2.5800
  2.5116  2.5116  2.3646  2.3646  2.4729  2.4118  2.2399

  free energy =  -0.615552674534E+02  energy without entropy=  -0.615567852031E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1548: real time    0.1548
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8227: real time    0.8228
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    1.0630: real time    1.0631

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.2061821E-03  (-0.1106337E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5670077 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8173
  3.7463  0.3707  0.5804  0.5804  0.6502  1.0626  1.0626  0.8564  0.9216  0.9216
  3.0599  1.4124  1.4124  1.1686  1.1686  1.1663  1.5943  1.5943  1.8375  1.8375
  2.3487  2.3487  1.8014  2.2047  2.2047  2.6521  2.6521  2.3581  2.3581  2.5945
  2.5573  2.4912  2.4912  2.3663  2.3663  2.0383  2.0598  2.1607

  free energy =  -0.615554736355E+02  energy without entropy=  -0.615569919850E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8153: real time    0.8154
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    1.0584: real time    1.0584

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.4543009E-05  (-0.3758198E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5670070 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8218
  3.8746  3.1644  0.4211  0.4993  0.5706  0.7340  0.7340  0.8477  0.9557  0.9557
  1.1740  1.1740  1.1327  1.1327  1.1436  1.4319  1.4319  1.5857  1.5857  1.7941
  1.7941  2.5429  2.5429  1.8303  2.2360  2.2360  2.6826  2.6826  2.3405  2.3405
  2.1041  2.6077  2.5723  2.5009  2.4639  2.4639  2.2270  2.2270  2.3110

  free energy =  -0.615554781785E+02  energy without entropy=  -0.615569964960E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1588: real time    0.1588
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6443: real time    0.6444
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.8884: real time    0.8884

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.2237697E-05  (-0.1990029E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5670036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8714
  3.8057  0.3664  0.7542  0.7542  0.7046  0.8614  1.0019  1.0019  1.0411  1.0411
  1.2322  1.2322  1.6391  1.6391  2.4013  2.4013  1.7994  1.7994  1.7853  1.8486
  1.9534  2.2391  2.2391  2.8024  2.0620  2.6703  2.6703  2.3999  2.3999  2.5565
  2.5565  2.3828  2.5144  2.4708  2.4708

  free energy =  -0.615554759408E+02  energy without entropy=  -0.615569940236E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5863: real time    0.5863
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0254: real time    0.0254
    --------------------------------------------
      LOOP:  cpu time    0.8266: real time    0.8266

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5612245E-05  (-0.4565845E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5670034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8775
  3.8293  0.3535  0.6264  0.6264  0.8573  0.9634  0.9634  1.0091  1.0091  1.2385
  1.2385  1.1494  2.3395  2.3395  1.5180  1.5180  2.9324  1.7971  1.7971  1.7610
  1.7610  1.8536  2.2360  2.2360  2.7477  2.0968  2.6096  2.5397  2.5397  2.2905
  2.5340  2.4603  2.4603  2.4031  2.4826  2.4705

  free energy =  -0.615554815531E+02  energy without entropy=  -0.615569997627E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5851: real time    0.5851
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0268: real time    0.0268
    --------------------------------------------
      LOOP:  cpu time    0.8302: real time    0.8303

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3491941E-05  (-0.1823911E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5670035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8774
  3.8211  0.3538  0.6713  0.6713  0.8339  0.8339  1.0279  1.0279  1.0152  1.0152
  1.2390  1.2390  1.2892  2.9489  2.4085  2.4085  1.8046  1.8046  1.6919  1.6919
  1.8184  1.8184  1.8439  2.2363  2.2363  2.0963  2.7374  2.5936  2.5936  2.4642
  2.4642  2.3739  2.3973  2.4672  2.4672  2.5411  2.5184

  free energy =  -0.615554850450E+02  energy without entropy=  -0.615570032165E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5734: real time    0.5734
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.8162: real time    0.8162

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1501545E-05  (-0.9777892E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5670037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8776
  3.8513  0.3539  0.7269  0.7269  0.7911  0.9517  0.9517  1.2236  1.2236  0.9086
  0.9744  1.0980  1.0980  1.4555  1.4555  2.4226  2.4226  1.8396  1.8396  1.7494
  1.7494  2.9590  1.8464  2.2940  2.2940  2.7404  2.1364  2.5898  2.5898  2.2839
  2.5110  2.5110  2.3880  2.4505  2.4505  2.4468  2.5219  2.5219

  free energy =  -0.615554865465E+02  energy without entropy=  -0.615570045267E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1627: real time    0.1627
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5742: real time    0.5742
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7389: real time    0.7389

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4616559E-06  (-0.3861229E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5670037 magnetization 

  free energy =  -0.615554870082E+02  energy without entropy=  -0.615570050331E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0540: real time    0.0540
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1662: real time    0.1662
    STRESS:  cpu time    0.4412: real time    0.4412
    FORCOR:  cpu time    0.1635: real time    0.1635
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0283: real time    0.0283
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59251

 E6    (eV) :    -0.4060
 E8    (eV) :    -0.1865
 % E8        : 31.48
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4604.06196  4825.62192 -5628.67031    64.64609    -2.09145     9.12635
  Hartree  4662.32707  4715.04042 -4604.77050    15.79397    -0.74076     3.07767
  E(xc)    -111.74789  -111.67044  -115.81553     0.26264    -0.00767     0.02956
  Local   -9621.01835 -9872.65074  9835.25981   -74.50063     2.55091   -11.46108
  n-local    -9.52143   -17.71342   -17.74644     0.26831    -0.00760    -0.01448
  augment    -2.10886    -2.09116    -1.92880    -0.01863     0.00157    -0.00131
  Kinetic   415.04575   448.61699   524.09104   -10.06359     0.34600    -0.73329
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.39209    -0.51489    -0.00151     0.04218    -0.00178    -0.00224
  -------------------------------------------------------------------------------------
  Total     -53.97148    -5.97896    -0.19991    -3.56965     0.04922     0.02119
  in kB    -154.31797   -17.09536    -0.57158   -10.20653     0.14072     0.06058
  external pressure =      -57.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.67 kB
  total pressure  =    -56.65 kB
  Total+kin.  -153.650     -16.131      -0.180     -10.237       0.390       0.079


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.14799654 eV

  energy  without entropy=      -62.14951457  energy(sigma->0) =      -62.14837605
  enthalpy is  TOTEN    =       -62.14796157 eV   P V=        0.00003497

 d Force =-0.5080060E-02[-0.144E-01, 0.427E-02]  d Energy =-0.5134740E-02 0.547E-04
 d Force =-0.1805662E+00[-0.195E+00,-0.166E+00]  d Ewald  =-0.1806465E+00 0.803E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1588: real time    0.1588


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.147962  see above
  kinetic energy EKIN   =         0.349097
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.59 K)
  nose potential ES     =         0.011427
  nose kinetic   EPS    =         0.000431
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787007 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0381: real time    0.0381
     LOOP+:  cpu time    9.2008: real time    9.2012


--------------------------------------- Iteration     82(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1613: real time    0.1613
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6166: real time    0.6166
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8409: real time    0.8410

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.4880164E-02  (-0.1173358E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5670310 magnetization 

  free energy =  -0.615506063823E+02  energy without entropy=  -0.615526801677E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1613: real time    0.1613
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7345: real time    0.7345
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0532: real time    0.0532
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.9786: real time    0.9787

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1044984E-02  (-0.1820952E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5673325 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9012
  0.3562  3.4385  0.6672  0.6672  0.7018  1.0580  1.0580  0.9125  0.9497  1.1926
  1.1926  1.8824  1.8824  1.6263  1.6263  1.6838  2.3950  2.3950  1.8746  1.8746
  2.8118  2.5244  2.5244  2.7162  2.7162  2.0774  2.2604  2.2604  2.2569  2.5154
  2.5154  2.4121  2.4121  2.5750  2.5296

  free energy =  -0.615516513660E+02  energy without entropy=  -0.615536177615E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1644: real time    0.1644
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8112: real time    0.8113
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    1.0565: real time    1.0566

 eigenvalue-minimisations  :   250
 total energy-change (2. order) :-0.1118132E-03  (-0.1013592E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5673261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8659
  3.4398  0.3484  0.9127  0.9127  0.6412  0.6412  0.8916  0.8916  1.0691  1.0691
  1.1794  1.1794  1.7556  1.7556  1.4350  1.6070  1.6070  2.2669  2.2669  1.8168
  2.8656  2.7543  2.7543  2.5924  2.5924  2.0483  2.0483  2.2924  2.2924  2.2345
  2.5741  2.5741  2.4810  2.4810  2.5263  2.3750

  free energy =  -0.615517631792E+02  energy without entropy=  -0.615537288556E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1681: real time    0.1681
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8164: real time    0.8165
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    1.0656: real time    1.0657

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.1984154E-07  (-0.3618900E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5673218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8471
  0.3485  1.0337  1.0337  3.4285  0.6234  0.6234  0.6348  0.8372  0.9377  1.0808
  1.0808  1.8638  1.8638  1.2154  1.2154  1.5862  1.5862  1.5348  2.9317  2.2426
  2.2426  1.8174  2.5931  2.5931  2.6383  2.6383  2.6550  2.6550  2.0818  2.0818
  2.2673  2.2673  2.5427  2.4733  2.4733  2.2489  2.3712

  free energy =  -0.615517631594E+02  energy without entropy=  -0.615537307989E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1633: real time    0.1633
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6146: real time    0.6147
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0528: real time    0.0529
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.8603: real time    0.8605

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2451292E-05  (-0.6970737E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5673213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8457
  3.4622  0.3632  1.5204  1.5204  0.6160  0.6160  0.6457  0.6457  1.9444  1.9444
  0.8389  1.1347  1.1347  1.0098  1.1423  1.1423  3.1185  1.5605  1.5605  1.5069
  2.1012  2.1012  1.8149  2.6419  2.6419  2.5130  2.5130  2.2161  2.2161  2.1264
  2.6768  2.6310  2.5510  2.4791  2.4791  2.3807  2.3807  2.2466

  free energy =  -0.615517656107E+02  energy without entropy=  -0.615537327611E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1676: real time    0.1677
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5786: real time    0.5788
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0602: real time    0.0602
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.8374: real time    0.8375

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3790363E-05  (-0.2420603E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5673208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8490
  3.4746  0.3697  3.1697  0.8674  0.8674  0.6409  0.6920  0.6920  0.8382  1.0011
  1.0011  1.1243  1.1243  1.8888  1.8888  1.3804  1.3804  2.2618  2.2618  1.5172
  1.5172  1.4874  1.7667  2.6359  2.6359  2.4569  2.4569  2.1203  2.1203  2.2244
  2.2244  2.6593  2.6593  2.3199  2.5462  2.4810  2.4810  2.4377  2.4377

  free energy =  -0.615517694010E+02  energy without entropy=  -0.615537363783E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1699: real time    0.1699
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5765: real time    0.5766
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.8302: real time    0.8303

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1855472E-05  (-0.8212790E-08)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5673206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8980
  3.7003  0.4184  0.6674  0.6674  3.2394  0.7611  0.7611  0.9315  0.9315  2.3779
  2.3779  1.8413  1.8413  1.1731  1.1731  1.7491  1.7491  1.3906  1.3906  1.6986
  1.6986  1.8236  2.7157  2.7157  2.1513  2.4032  2.4032  2.5255  2.5255  2.5049
  2.5049  2.4330  2.4330  2.3667  2.3846

  free energy =  -0.615517712565E+02  energy without entropy=  -0.615537384977E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1597: real time    0.1597
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5816: real time    0.5818
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1040: real time    0.1045
    MIXING:  cpu time    0.0494: real time    0.0494
    --------------------------------------------
      LOOP:  cpu time    0.8968: real time    0.8975

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1325135E-05  (-0.5681133E-08)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5673207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9089
  3.8261  3.4209  0.3368  0.5897  0.6483  0.6483  0.9301  0.9301  1.8100  1.8100
  2.5286  2.5286  0.9442  1.1401  1.1744  1.1744  1.3912  1.3912  1.8120  1.8120
  1.7405  1.7405  2.7591  2.6305  2.6305  2.6792  2.1657  2.1657  2.3453  2.3453
  2.5084  2.5084  2.4547  2.4547  2.3605  2.3842

  free energy =  -0.615517725816E+02  energy without entropy=  -0.615537398397E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5576: real time    0.5579
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7207: real time    0.7211

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.5134007E-06  (-0.2455176E-08)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5673207 magnetization 

  free energy =  -0.615517730950E+02  energy without entropy=  -0.615537402443E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0540: real time    0.0540
    FORLOC:  cpu time    0.0126: real time    0.0126
    FORNL :  cpu time    0.1662: real time    0.1662
    STRESS:  cpu time    0.4410: real time    0.4410
    FORCOR:  cpu time    0.1625: real time    0.1625
    FORHAR:  cpu time    0.0420: real time    0.0420
    MIXING:  cpu time    0.0303: real time    0.0303
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59244

 E6    (eV) :    -0.4059
 E8    (eV) :    -0.1865
 % E8        : 31.48
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4605.26383  4824.82934 -5628.67247    65.12987    -1.16073     9.22924
  Hartree  4662.29209  4715.30135 -4604.65852    15.96376    -0.59619     3.12949
  E(xc)    -111.74992  -111.67798  -115.82045     0.26418    -0.00287     0.02981
  Local   -9621.93054 -9872.44430  9835.18027   -75.02335     1.52904   -11.59181
  n-local    -9.59659   -17.72001   -17.75064     0.29484    -0.05825    -0.00530
  augment    -2.11042    -2.09108    -1.93076    -0.02010     0.00174    -0.00157
  Kinetic   414.97133   448.87068   524.07126   -10.30327     0.25721    -0.78995
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.39423    -0.51602    -0.00148     0.04083    -0.00229    -0.00267
  -------------------------------------------------------------------------------------
  Total     -53.87209    -6.06566    -0.20045    -3.65323    -0.03232    -0.00277
  in kB    -154.03378   -17.34323    -0.57313   -10.44549    -0.09241    -0.00791
  external pressure =      -57.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.67 kB
  total pressure  =    -56.65 kB
  Total+kin.  -153.342     -16.431      -0.180     -10.539       0.046      -0.015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.14421320 eV

  energy  without entropy=      -62.14618034  energy(sigma->0) =      -62.14470498
  enthalpy is  TOTEN    =       -62.14417822 eV   P V=        0.00003497

 d Force =-0.3751051E-02[-0.131E-01, 0.558E-02]  d Energy =-0.3783348E-02 0.323E-04
 d Force =-0.4070545E+00[-0.416E+00,-0.398E+00]  d Ewald  =-0.4071308E+00 0.762E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.144178  see above
  kinetic energy EKIN   =         0.345030
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.66 K)
  nose potential ES     =         0.011624
  nose kinetic   EPS    =         0.000455
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787069 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.0358: real time    0.0358
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0431: real time    0.0431
     LOOP+:  cpu time    9.2418: real time    9.2435


--------------------------------------- Iteration     83(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1598
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6150: real time    0.6150
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8371: real time    0.8372

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.4761124E-02  (-0.1157268E+00)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5678098 magnetization 

  free energy =  -0.615470114580E+02  energy without entropy=  -0.615498537813E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1877: real time    0.1880
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7304: real time    0.7304
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0282: real time    0.0282
    --------------------------------------------
      LOOP:  cpu time    1.0036: real time    1.0039

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1074256E-02  (-0.1830164E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5680761 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8579
  3.8466  3.3783  0.4189  0.7115  0.7115  0.5397  0.6727  0.7267  0.9876  0.9876
  1.9403  1.9403  1.0713  1.0713  1.0759  1.4278  1.4278  1.3872  1.7751  1.7751
  2.4716  2.4716  1.7253  1.7253  2.7836  2.6083  2.6083  2.6259  2.6259  2.1654
  2.1654  2.3229  2.3229  2.3589  2.3589  2.4668  2.4594  2.4594

  free energy =  -0.615480857140E+02  energy without entropy=  -0.615507769653E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1709: real time    0.1709
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8011: real time    0.8011
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0309: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time    1.0590: real time    1.0590

 eigenvalue-minimisations  :   250
 total energy-change (2. order) :-0.1123068E-03  (-0.1040042E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5680720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8239
  3.8298  3.3675  0.4376  0.5965  0.5965  0.5654  0.8790  0.8790  0.7267  1.0092
  1.0092  1.0552  1.0552  1.0442  1.7935  1.7935  1.2344  1.8677  1.8677  1.3803
  1.5986  1.5986  1.7203  2.4657  2.4657  2.7507  2.6027  2.6027  2.6377  2.6377
  2.1497  2.2051  2.3237  2.3237  2.3071  2.4647  2.4647  2.3765  2.4483

  free energy =  -0.615481980208E+02  energy without entropy=  -0.615508870933E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1747: real time    0.1747
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8027: real time    0.8032
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0298: real time    0.0298
    --------------------------------------------
      LOOP:  cpu time    1.0631: real time    1.0637

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.9144062E-05  (-0.3616255E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5680664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8468
  3.6226  0.4147  0.6413  0.6413  1.1662  1.1662  0.7391  0.7391  0.9666  0.9666
  1.7442  1.7442  1.2687  1.2687  1.4655  1.4655  2.4062  2.4062  1.6376  2.8839
  2.8839  1.8645  1.8645  1.9641  2.7159  2.2403  2.2403  2.6287  2.5278  2.5278
  2.2816  2.2816  2.4918  2.4137  2.3588

  free energy =  -0.615482071649E+02  energy without entropy=  -0.615508970796E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1666: real time    0.1666
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5935: real time    0.5935
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7621: real time    0.7621

 eigenvalue-minimisations  :   162
 total energy-change (2. order) :-0.3213731E-06  (-0.6538755E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5680664 magnetization 

  free energy =  -0.615482074862E+02  energy without entropy=  -0.615508983565E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0543: real time    0.0543
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1664: real time    0.1664
    STRESS:  cpu time    0.4589: real time    0.4589
    FORCOR:  cpu time    0.1639: real time    0.1639
    FORHAR:  cpu time    0.0427: real time    0.0427
    MIXING:  cpu time    0.0239: real time    0.0239
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59251

 E6    (eV) :    -0.4060
 E8    (eV) :    -0.1865
 % E8        : 31.48
    FORVDW:  cpu time    0.0051: real time    0.0051

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4605.55832  4825.13106 -5628.61772    65.32997    -0.27529     9.27135
  Hartree  4662.20728  4715.80229 -4604.50236    16.08853    -0.45888     3.16337
  E(xc)    -111.77003  -111.69707  -115.83934     0.26460     0.00180     0.02985
  Local   -9621.99797 -9873.34598  9834.95519   -75.24735     0.55595   -11.65253
  n-local    -9.67644   -17.76054   -17.77419     0.32229    -0.10649     0.00313
  augment    -2.11388    -2.09481    -1.93435    -0.02154     0.00191    -0.00179
  Kinetic   415.10494   449.12545   524.12695   -10.50659     0.16881    -0.83597
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.39409    -0.51631    -0.00145     0.04013    -0.00279    -0.00311
  -------------------------------------------------------------------------------------
  Total     -53.69953    -5.97357    -0.20491    -3.72996    -0.11499    -0.02570
  in kB    -153.54039   -17.07992    -0.58589   -10.66489    -0.32879    -0.07349
  external pressure =      -57.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.66 kB
  total pressure  =    -56.41 kB
  Total+kin.  -152.834     -16.197      -0.200     -10.828      -0.308      -0.105


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.14071312 eV

  energy  without entropy=      -62.14340399  energy(sigma->0) =      -62.14138584
  enthalpy is  TOTEN    =       -62.14067815 eV   P V=        0.00003497

 d Force =-0.3481076E-02[-0.131E-01, 0.616E-02]  d Energy =-0.3500075E-02 0.190E-04
 d Force =-0.6508963E+00[-0.659E+00,-0.643E+00]  d Ewald  =-0.6509714E+00 0.751E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1603


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.140678  see above
  kinetic energy EKIN   =         0.341202
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.95 K)
  nose potential ES     =         0.011825
  nose kinetic   EPS    =         0.000479
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787173 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.0368: real time    0.0368
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0371: real time    0.0371
     LOOP+:  cpu time    5.8890: real time    5.8900


--------------------------------------- Iteration     84(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1607
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6177: real time    0.6254
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.8435: real time    0.8512

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.6230269E-02  (-0.1152227E+00)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5689980 magnetization 

  free energy =  -0.615419768961E+02  energy without entropy=  -0.615456798985E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1616
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7397: real time    0.7397
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.9873: real time    0.9873

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1026963E-02  (-0.1840597E-02)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5692363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8205
  3.5983  0.3605  0.6125  0.6125  0.6214  0.6520  1.2673  1.2673  0.7973  0.9208
  0.9208  1.8291  1.8291  1.2416  1.2416  1.2654  2.4528  2.4528  1.5240  2.8826
  2.8826  1.6444  1.9999  1.9999  2.7243  1.8921  1.9426  2.1899  2.1899  2.6535
  2.5303  2.5303  2.2037  2.3560  2.3560  2.4106  2.5014

  free energy =  -0.615430038594E+02  energy without entropy=  -0.615465423470E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1612
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8077: real time    0.8078
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0283: real time    0.0283
    --------------------------------------------
      LOOP:  cpu time    1.0554: real time    1.0555

 eigenvalue-minimisations  :   250
 total energy-change (2. order) :-0.1158399E-03  (-0.1110552E-03)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5692263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8028
  3.6859  0.6260  0.6260  0.4541  0.6065  0.6065  1.2382  1.2382  0.8276  0.8276
  0.7888  0.9470  1.2195  1.2195  1.8738  1.8738  1.3580  2.3867  2.3867  2.8547
  2.8547  2.7911  1.6618  1.8011  1.8011  1.9621  1.9621  2.2024  2.2024  2.5946
  2.5407  2.5407  2.4682  2.4606  2.3226  2.3226  2.2297  2.1416

  free energy =  -0.615431196994E+02  energy without entropy=  -0.615466552523E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8343: real time    0.8343
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    1.0789: real time    1.0789

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.6075607E-06  (-0.3797464E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5692312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7861
  3.7573  0.7268  0.7268  0.4794  0.6115  0.6115  0.8433  0.8433  0.7269  1.2367
  1.2367  0.9108  0.9108  1.2249  1.2249  2.9320  1.4331  1.9382  1.9382  2.3417
  2.3417  1.5743  1.8165  1.8165  1.9630  1.9630  2.7253  2.7253  2.1844  2.1844
  2.1132  2.6114  2.6114  2.5035  2.5035  2.4482  2.3363  2.3363  2.2441

  free energy =  -0.615431203069E+02  energy without entropy=  -0.615466581115E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5997: real time    0.5997
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7597: real time    0.7598

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.5354309E-06  (-0.7991254E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5692312 magnetization 

  free energy =  -0.615431197715E+02  energy without entropy=  -0.615466583068E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0565: real time    0.0565
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1651: real time    0.1651
    STRESS:  cpu time    0.4420: real time    0.4420
    FORCOR:  cpu time    0.1674: real time    0.1674
    FORHAR:  cpu time    0.0428: real time    0.0428
    MIXING:  cpu time    0.0275: real time    0.0275
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59270

 E6    (eV) :    -0.4061
 E8    (eV) :    -0.1866
 % E8        : 31.48
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4604.91668  4826.57280 -5628.50927    65.25675     0.59036     9.26200
  Hartree  4662.06995  4716.55661 -4604.30156    16.16713    -0.32567     3.18127
  E(xc)    -111.80858  -111.72770  -115.87228     0.26399     0.00628     0.02970
  Local   -9621.19284 -9875.40669  9834.58532   -75.18300    -0.38673   -11.65402
  n-local    -9.76122   -17.83246   -17.81656     0.34954    -0.15241     0.01007
  augment    -2.11923    -2.10221    -1.93953    -0.02289     0.00201    -0.00194
  Kinetic   415.45969   449.37126   524.26132   -10.66768     0.07853    -0.86898
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.39187    -0.51581    -0.00141     0.04004    -0.00328    -0.00356
  -------------------------------------------------------------------------------------
  Total     -53.44505    -5.70186    -0.21162    -3.79612    -0.19090    -0.04545
  in kB    -152.81277   -16.30305    -0.60508   -10.85406    -0.54584    -0.12996
  external pressure =      -56.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.65 kB
  total pressure  =    -55.92 kB
  Total+kin.  -152.103     -15.432      -0.233     -11.089      -0.637      -0.181


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.13582349 eV

  energy  without entropy=      -62.13936202  energy(sigma->0) =      -62.13670812
  enthalpy is  TOTEN    =       -62.13578851 eV   P V=        0.00003497

 d Force =-0.4881720E-02[-0.149E-01, 0.513E-02]  d Energy =-0.4889632E-02 0.791E-05
 d Force =-0.9084588E+00[-0.918E+00,-0.899E+00]  d Ewald  =-0.9085293E+00 0.705E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1565: real time    0.1565


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.135789  see above
  kinetic energy EKIN   =         0.336003
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.93 K)
  nose potential ES     =         0.012032
  nose kinetic   EPS    =         0.000499
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787255 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0388: real time    0.0388
     LOOP+:  cpu time    5.8769: real time    5.8848


--------------------------------------- Iteration     85(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1569
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6201: real time    0.6201
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8417: real time    0.8417

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.8918112E-02  (-0.1148747E+00)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5706092 magnetization 

  free energy =  -0.615342021946E+02  energy without entropy=  -0.615385791203E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1586
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7390: real time    0.7395
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0554: real time    0.0556
    MIXING:  cpu time    0.0297: real time    0.0300
    --------------------------------------------
      LOOP:  cpu time    0.9848: real time    0.9859

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.9107968E-03  (-0.1853599E-02)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5708194 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8294
  3.6726  0.4296  0.6881  0.6881  0.6223  0.7129  0.7129  1.3811  1.3811  0.8967
  0.8967  1.0098  1.1438  1.8009  1.8009  1.6230  1.7567  1.7567  2.0908  2.0908
  2.8138  2.6487  2.6487  2.7269  2.0397  2.0397  2.2261  2.2261  2.5388  2.5388
  2.5253  2.4561  2.4561  2.3614  2.3614  2.0961

  free energy =  -0.615351129914E+02  energy without entropy=  -0.615393565831E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1615
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.8045: real time    0.8059
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    1.0497: real time    1.0521

 eigenvalue-minimisations  :   250
 total energy-change (2. order) :-0.1185425E-03  (-0.1141553E-03)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5707942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8102
  3.6713  0.4446  0.7909  0.7909  0.6435  0.6435  0.6065  0.7974  0.7974  1.0000
  1.0000  1.5137  1.5137  1.1830  2.8629  2.7986  1.8076  1.8076  2.6399  2.6399
  1.6759  1.6759  2.1320  2.1320  1.8482  1.8482  1.9621  2.2212  2.2212  2.0803
  2.5409  2.5409  2.4919  2.4919  2.4064  2.4064  2.3510

  free energy =  -0.615352315338E+02  energy without entropy=  -0.615394755995E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1603
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8134: real time    0.8135
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0273: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    1.0586: real time    1.0587

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1648208E-04  (-0.3931140E-05)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5708064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8002
  3.6992  0.4207  0.7175  0.7175  0.6075  0.6075  0.7794  0.7794  0.9491  0.9491
  1.0419  1.0419  1.1150  1.6342  1.6342  1.5918  1.5918  1.5820  1.8637  1.8637
  2.1470  2.1470  2.8022  2.8022  2.6465  2.6465  2.1342  2.1342  2.2259  2.2259
  2.6118  2.4549  2.4549  2.5547  2.4518  2.4147  2.3066  2.0592

  free energy =  -0.615352480159E+02  energy without entropy=  -0.615394914654E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1586
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5816: real time    0.5816
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0580: real time    0.0580
    MIXING:  cpu time    0.0300: real time    0.0300
    --------------------------------------------
      LOOP:  cpu time    0.8303: real time    0.8303

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3894017E-05  (-0.5483893E-07)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5708065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8035
  3.7426  0.4151  0.8124  0.8124  0.5720  0.6697  0.6697  0.7230  0.7963  0.7963
  0.9922  0.9922  1.4557  1.4557  1.3808  2.9465  1.4723  1.7082  1.7082  1.8869
  1.8869  2.1434  2.1434  1.8124  2.6084  2.6084  2.7197  2.2412  2.2412  2.1191
  2.4048  2.4048  2.2454  2.2454  2.6007  2.5841  2.4670  2.4670  2.3859

  free energy =  -0.615352519099E+02  energy without entropy=  -0.615394955141E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5770: real time    0.5770
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.8176: real time    0.8176

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1039012E-05  (-0.2040531E-07)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5708068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8645
  3.7969  0.8797  0.8797  0.7278  0.7278  0.6311  0.7842  0.7842  0.9583  1.1888
  1.1888  1.4770  1.4770  1.7903  1.7903  1.8173  1.8173  1.7497  1.8350  2.7821
  2.5596  2.5596  2.2415  2.2415  2.6957  2.3668  2.3668  2.5627  2.5627  2.5714
  2.5239  2.4712  2.0639  2.1943  2.1943

  free energy =  -0.615352529489E+02  energy without entropy=  -0.615394963135E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1554: real time    0.1554
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5751: real time    0.5752
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7325: real time    0.7325

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3365199E-06  (-0.8685452E-08)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5708068 magnetization 

  free energy =  -0.615352532855E+02  energy without entropy=  -0.615394969068E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0536: real time    0.0536
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1626: real time    0.1626
    STRESS:  cpu time    0.4400: real time    0.4400
    FORCOR:  cpu time    0.1659: real time    0.1659
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0244: real time    0.0244
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59303

 E6    (eV) :    -0.4063
 E8    (eV) :    -0.1867
 % E8        : 31.48
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4603.37667  4829.13002 -5628.35446    64.92894     1.45938     9.20961
  Hartree  4661.88548  4717.56205 -4604.05613    16.19912    -0.19374     3.18466
  E(xc)    -111.86510  -111.76946  -115.91895     0.26240     0.01055     0.02937
  Local   -9619.55167 -9878.60326  9834.07549   -74.84755    -1.31591   -11.60437
  n-local    -9.85167   -17.93228   -17.87823     0.37515    -0.19613     0.01530
  augment    -2.12649    -2.11311    -1.94628    -0.02415     0.00200    -0.00205
  Kinetic   416.03648   449.60118   524.47906   -10.77736    -0.01449    -0.88872
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.38782    -0.51458    -0.00137     0.04049    -0.00377    -0.00401
  -------------------------------------------------------------------------------------
  Total     -53.10178    -5.25708    -0.21852    -3.84295    -0.25212    -0.06020
  in kB    -151.83127   -15.03131    -0.62480   -10.98795    -0.72088    -0.17213
  external pressure =      -55.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.64 kB
  total pressure  =    -55.19 kB
  Total+kin.  -151.132     -14.165      -0.275     -11.290      -0.906      -0.236


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.12828171 eV

  energy  without entropy=      -62.13252533  energy(sigma->0) =      -62.12934261
  enthalpy is  TOTEN    =       -62.12824673 eV   P V=        0.00003497

 d Force =-0.7556658E-02[-0.177E-01, 0.263E-02]  d Energy =-0.7541783E-02-0.149E-04
 d Force =-0.1171965E+01[-0.118E+01,-0.116E+01]  d Ewald  =-0.1172021E+01 0.557E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1567


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.128247  see above
  kinetic energy EKIN   =         0.328198
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.38 K)
  nose potential ES     =         0.012242
  nose kinetic   EPS    =         0.000516
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787290 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.0358: real time    0.0358
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0369: real time    0.0369
     LOOP+:  cpu time    7.4542: real time    7.4578


--------------------------------------- Iteration     86(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1558: real time    0.1558
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6167: real time    0.6167
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0536: real time    0.0536
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8345: real time    0.8345

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1189354E-01  (-0.1139195E+00)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5726027 magnetization 

  free energy =  -0.615233594113E+02  energy without entropy=  -0.615280509724E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1535: real time    0.1535
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7240: real time    0.7240
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.9606: real time    0.9606

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.8146511E-03  (-0.1883551E-02)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5728016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8320
  3.8120  0.4132  0.7878  0.7878  0.6341  0.6747  0.8226  0.8866  0.8866  0.8810
  1.2468  1.2468  1.2859  1.4336  1.7278  1.7278  1.6741  1.8126  1.8126  2.7969
  1.9218  2.2583  2.2583  2.1113  2.1113  2.4187  2.4187  2.5423  2.5423  2.4368
  2.4368  2.6257  2.6257  2.5852  2.5852  2.4866  2.0669

  free energy =  -0.615241740624E+02  energy without entropy=  -0.615287799891E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7979: real time    0.7979
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    1.0393: real time    1.0393

 eigenvalue-minimisations  :   250
 total energy-change (2. order) :-0.1131770E-03  (-0.1211382E-03)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5727442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8135
  3.8224  0.6370  0.6370  0.5723  0.5723  0.6449  0.7378  0.7378  1.2472  1.2472
  0.9837  0.9837  1.2709  1.2709  1.2525  1.5535  1.8088  1.8088  1.8409  1.8409
  1.9462  2.7902  2.1361  2.1361  2.1594  2.5651  2.5651  2.3148  2.3148  2.3871
  2.3871  2.4099  2.4099  2.6574  2.6574  2.5658  2.5658  2.4742

  free energy =  -0.615242872394E+02  energy without entropy=  -0.615288875151E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8034: real time    0.8035
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0535: real time    0.0537
    MIXING:  cpu time    0.0289: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    1.0469: real time    1.0472

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1162370E-04  (-0.3866086E-05)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5727579 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8039
  3.8339  0.4341  0.6698  0.6698  0.6563  0.6427  0.6427  0.8532  0.8532  0.9214
  1.4680  1.4680  1.3332  1.3332  1.1900  1.1900  1.4048  1.7310  1.7310  1.9931
  1.9931  2.7524  2.6853  2.6853  2.0297  2.0297  2.3795  2.3795  2.5204  2.5204
  2.4394  2.4394  2.5513  2.5513  2.4798  2.3171  2.3171  2.1317  2.1317

  free energy =  -0.615242988631E+02  energy without entropy=  -0.615289017545E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1617: real time    0.1619
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5733: real time    0.5733
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7370: real time    0.7372

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1931876E-06  (-0.6216526E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5727579 magnetization 

  free energy =  -0.615242990563E+02  energy without entropy=  -0.615289030515E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0547: real time    0.0547
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1671: real time    0.1671
    STRESS:  cpu time    0.4400: real time    0.4400
    FORCOR:  cpu time    0.1642: real time    0.1642
    FORHAR:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0270: real time    0.0270
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59347

 E6    (eV) :    -0.4066
 E8    (eV) :    -0.1868
 % E8        : 31.48
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4601.03810  4832.70857 -5628.16441    64.37460     2.34852     9.12055
  Hartree  4661.66155  4718.79548 -4603.76370    16.18677    -0.06058     3.17418
  E(xc)    -111.93872  -111.82187  -115.97875     0.25992     0.01455     0.02889
  Local   -9617.16765 -9882.83358  9833.42973   -74.27075    -2.24497   -11.50714
  n-local    -9.94787   -18.05419   -17.95853     0.39726    -0.23781     0.01928
  augment    -2.13554    -2.12724    -1.95438    -0.02527     0.00184    -0.00214
  Kinetic   416.82099   449.80629   524.77832   -10.82494    -0.10973    -0.89779
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.38234    -0.51267    -0.00133     0.04137    -0.00424    -0.00445
  -------------------------------------------------------------------------------------
  Total     -52.66913    -4.65684    -0.23071    -3.86105    -0.29243    -0.06864
  in kB    -150.59424   -13.31507    -0.65966   -11.03971    -0.83613    -0.19625
  external pressure =      -54.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.62 kB
  total pressure  =    -54.24 kB
  Total+kin.  -149.917     -12.453      -0.336     -11.397      -1.086      -0.262


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.11776970 eV

  energy  without entropy=      -62.12237369  energy(sigma->0) =      -62.11892070
  enthalpy is  TOTEN    =       -62.11773472 eV   P V=        0.00003497

 d Force =-0.1052886E-01[-0.207E-01,-0.403E-03]  d Energy =-0.1051201E-01-0.169E-04
 d Force =-0.1430007E+01[-0.145E+01,-0.141E+01]  d Ewald  =-0.1430036E+01 0.291E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1618


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.117735  see above
  kinetic energy EKIN   =         0.317501
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.04 K)
  nose potential ES     =         0.012456
  nose kinetic   EPS    =         0.000527
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787251 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.0429: real time    0.0429
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0451: real time    0.0451
     LOOP+:  cpu time    5.7835: real time    5.7840


--------------------------------------- Iteration     87(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1633: real time    0.1633
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6212: real time    0.6213
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8485: real time    0.8485

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1411450E-01  (-0.1120516E+00)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5748922 magnetization 

  free energy =  -0.615101843612E+02  energy without entropy=  -0.615148911713E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1703: real time    0.1703
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7318: real time    0.7318
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0257: real time    0.0257
    --------------------------------------------
      LOOP:  cpu time    0.9842: real time    0.9842

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.7092406E-03  (-0.1908968E-02)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5750817 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7699
  0.6455  0.6455  0.6990  0.6990  0.6565  0.6565  0.8761  1.1995  1.1995  1.0519
  1.0519  1.5769  1.5769  3.0693  1.1843  1.2548  1.8079  1.8079  1.7547  1.7547
  2.7454  2.4458  2.4458  2.5971  2.5971  2.2007  2.2007  2.0978  2.2218  2.2218
  2.6208  2.3681  2.3681  2.4999  2.4589  2.4589

  free energy =  -0.615108936018E+02  energy without entropy=  -0.615155473722E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2220: real time    0.2220
    SETDIJ:  cpu time    0.0063: real time    0.0063
     EDDAV:  cpu time    0.8574: real time    0.8574
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0267: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time    1.1702: real time    1.1702

 eigenvalue-minimisations  :   244
 total energy-change (2. order) :-0.1462769E-03  (-0.1261520E-03)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5750215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7493
  3.1139  0.6126  0.6126  0.5033  0.8220  0.8220  0.7061  0.7061  0.8266  1.0163
  1.0163  1.5530  1.5530  1.0100  1.3852  1.3852  1.2690  1.5722  1.9248  1.9248
  1.9774  1.9774  2.5012  2.5012  2.0653  2.0653  2.7386  2.6485  2.6485  2.2585
  2.2585  2.6192  2.3920  2.3920  2.3655  2.5156  2.4639

  free energy =  -0.615110398787E+02  energy without entropy=  -0.615156890094E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2045: real time    0.2046
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8509: real time    0.8512
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0293: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    1.1424: real time    1.1429

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.3603827E-05  (-0.3875232E-05)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5750353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7559
  0.6355  0.6355  0.5170  0.6332  0.6332  0.7423  0.8589  0.8589  1.2461  1.2461
  1.5043  1.5043  3.1191  1.0125  1.1085  1.3462  1.3462  1.3965  1.5509  2.0321
  2.0321  1.9459  1.9459  2.4775  2.4775  2.7392  2.1310  2.2727  2.2727  2.6286
  2.6286  2.6182  2.6182  2.3077  2.3077  2.4545  2.4545  2.4863

  free energy =  -0.615110434825E+02  energy without entropy=  -0.615156965202E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1618
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5898: real time    0.5898
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0577: real time    0.0577
    MIXING:  cpu time    0.0307: real time    0.0307
    --------------------------------------------
      LOOP:  cpu time    0.8420: real time    0.8420

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.6395275E-05  (-0.5606288E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5750360 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7579
  3.3528  0.6027  0.6027  0.5246  1.1105  1.1105  0.6733  0.6733  0.8921  0.8921
  0.7674  1.5282  1.5282  0.9872  0.9872  1.1331  1.3976  1.3976  1.4036  1.9928
  1.9928  1.9894  1.9894  2.7558  2.5408  2.5408  2.6515  2.6306  2.6306  2.1661
  2.1661  2.1587  2.3019  2.3019  2.4032  2.4032  2.5399  2.4459  2.3925

  free energy =  -0.615110498778E+02  energy without entropy=  -0.615157036634E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1559: real time    0.1559
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5833: real time    0.5833
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    0.8251: real time    0.8251

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3562048E-05  (-0.1698565E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5750374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8030
  0.6697  0.6697  0.4939  0.6195  0.6195  0.7909  0.9638  0.9638  1.0119  1.0566
  1.2064  1.2064  1.6625  1.6625  1.5297  2.7321  2.7321  2.8558  2.8048  2.6644
  2.4150  2.4150  1.9596  1.9596  1.9976  1.9976  2.2369  2.2369  2.4418  2.4418
  2.5194  2.4419  2.4419  2.4148  2.2706

  free energy =  -0.615110534399E+02  energy without entropy=  -0.615157078064E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1604
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5824: real time    0.5824
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7448: real time    0.7448

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.7425920E-06  (-0.1139964E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5750374 magnetization 

  free energy =  -0.615110541825E+02  energy without entropy=  -0.615157095460E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1657: real time    0.1657
    STRESS:  cpu time    0.4479: real time    0.4479
    FORCOR:  cpu time    0.1629: real time    0.1629
    FORHAR:  cpu time    0.0421: real time    0.0421
    MIXING:  cpu time    0.0241: real time    0.0241
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59402

 E6    (eV) :    -0.4070
 E8    (eV) :    -0.1870
 % E8        : 31.48
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4598.05266  4837.15208 -5627.95344    63.63163     3.26463     8.99823
  Hartree  4661.41774  4720.23114 -4603.43235    16.13690     0.07397     3.14984
  E(xc)    -112.02689  -111.88308  -116.04963     0.25668     0.01832     0.02821
  Local   -9614.19012 -9887.94820  9832.67256   -73.49700    -3.17587   -11.36280
  n-local   -10.05076   -18.19202   -18.05779     0.41411    -0.27718     0.02264
  augment    -2.14619    -2.14427    -1.96360    -0.02622     0.00145    -0.00224
  Kinetic   417.79109   449.97897   525.16358   -10.80517    -0.20724    -0.89919
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.37589    -0.51015    -0.00129     0.04254    -0.00470    -0.00487
  -------------------------------------------------------------------------------------
  Total     -52.14600    -3.93317    -0.23960    -3.84651    -0.30663    -0.07018
  in kB    -149.09846   -11.24592    -0.68508   -10.99814    -0.87672    -0.20066
  external pressure =      -53.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.60 kB
  total pressure  =    -53.08 kB
  Total+kin.  -148.452     -10.392      -0.392     -11.389      -1.156      -0.258


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.10507214 eV

  energy  without entropy=      -62.10972750  energy(sigma->0) =      -62.10623598
  enthalpy is  TOTEN    =       -62.10503716 eV   P V=        0.00003497

 d Force =-0.1274835E-01[-0.226E-01,-0.288E-02]  d Energy =-0.1269756E-01-0.508E-04
 d Force =-0.1669053E+01[-0.169E+01,-0.165E+01]  d Ewald  =-0.1669045E+01-0.753E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1546: real time    0.1546


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.105037  see above
  kinetic energy EKIN   =         0.304651
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.61 K)
  nose potential ES     =         0.012670
  nose kinetic   EPS    =         0.000529
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787187 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.0356: real time    0.0356
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0366: real time    0.0366
     LOOP+:  cpu time    7.7038: real time    7.7044


--------------------------------------- Iteration     88(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6110: real time    0.6110
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8307: real time    0.8307

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1484336E-01  (-0.1093775E+00)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5774284 magnetization 

  free energy =  -0.614962100808E+02  energy without entropy=  -0.615008162666E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7268: real time    0.7269
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0267: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time    0.9712: real time    0.9713

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.6349824E-03  (-0.1891921E-02)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5776095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7724
  0.7655  0.7655  0.5406  0.5406  0.5841  0.8411  0.8411  0.7390  0.8614  1.0753
  1.0753  1.0773  1.0773  1.4408  1.4408  2.9837  1.8015  1.8015  2.0797  2.0797
  1.9826  1.9826  2.7706  2.6297  2.6297  2.6632  2.3858  2.3858  2.2496  2.2955
  2.2955  2.5351  2.5351  2.5138  2.4088  2.4520  2.4520

  free energy =  -0.614968450631E+02  energy without entropy=  -0.615014352494E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.8025: real time    0.8026
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0287: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time    1.0478: real time    1.0479

 eigenvalue-minimisations  :   244
 total energy-change (2. order) :-0.1242291E-03  (-0.1276425E-03)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5775583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7488
  0.7038  0.7038  0.4720  0.4720  0.6629  0.8808  0.8808  0.8356  0.8356  0.8736
  1.0620  1.0620  1.1129  1.1129  1.3698  1.4566  2.9967  1.8096  1.8096  2.0839
  2.0839  1.9846  1.9846  2.7155  2.7155  2.4188  2.4188  2.6402  2.6402  2.4583
  2.4583  2.2671  2.2671  2.5241  2.5241  2.4632  2.3468  2.3468

  free energy =  -0.614969692922E+02  energy without entropy=  -0.615015581152E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8229: real time    0.8229
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0284: real time    0.0284
    --------------------------------------------
      LOOP:  cpu time    1.0653: real time    1.0653

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1165754E-04  (-0.4144193E-05)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5775757 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7340
  0.7400  0.7400  0.4537  0.4537  0.6568  0.6568  1.1545  1.1545  0.9101  0.9101
  0.8486  0.9486  0.9486  1.0864  1.2152  1.2152  1.5905  1.6689  1.6689  3.0144
  2.0885  2.0885  2.0793  2.0793  2.7211  2.7211  2.6554  2.6554  2.4461  2.4461
  2.2557  2.2557  2.4618  2.4618  2.3602  2.3602  2.4959  2.4959  2.4631

  free energy =  -0.614969809498E+02  energy without entropy=  -0.615015655832E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5852: real time    0.5853
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.8281: real time    0.8282

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.7329301E-05  (-0.5047184E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5775746 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8030
  0.6943  0.6943  0.5080  0.5080  0.8154  0.8154  0.9365  0.9365  1.0663  1.0663
  1.2387  1.2387  1.3006  1.5723  1.5723  2.8902  2.8902  2.3332  2.3332  2.8482
  1.8307  1.9801  1.9801  2.7319  2.5497  2.5497  2.5945  2.2096  2.2096  2.3328
  2.3328  2.5294  2.4643  2.2484  2.3021

  free energy =  -0.614969882791E+02  energy without entropy=  -0.615015727799E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1602: real time    0.1602
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5787: real time    0.5787
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0258: real time    0.0258
    --------------------------------------------
      LOOP:  cpu time    0.8205: real time    0.8205

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.7123258E-05  (-0.2885356E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5775741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7993
  0.6932  0.6932  0.5520  0.5520  0.7519  0.8128  0.8128  1.0715  1.0715  1.0308
  1.0308  1.2533  1.2533  1.3195  2.9061  2.9061  1.6658  1.6658  2.8835  2.3788
  2.3788  1.9464  1.9464  2.0903  2.0903  2.4820  2.4820  2.6714  2.6144  2.6144
  2.3406  2.3406  2.4437  2.4437  2.2406  2.3438

  free energy =  -0.614969954023E+02  energy without entropy=  -0.615015793658E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1631: real time    0.1631
    SETDIJ:  cpu time    0.0036: real time    0.0036
     EDDAV:  cpu time    0.5992: real time    0.5993
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    0.8478: real time    0.8480

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1377572E-05  (-0.1463585E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5775738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8020
  0.7177  0.7177  0.5581  0.5581  0.7222  0.8985  0.8985  1.1137  1.1137  0.9419
  0.9419  1.2794  1.2794  1.2813  1.2813  2.9275  2.9275  1.7182  1.7182  2.8757
  2.3449  2.3449  2.1181  2.1181  2.7011  2.5623  2.5623  2.0769  2.0769  2.5593
  2.5593  2.3555  2.3555  2.4376  2.4376  2.2318  2.3599

  free energy =  -0.614969967799E+02  energy without entropy=  -0.615015792596E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1677: real time    0.1677
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5845: real time    0.5846
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7542: real time    0.7542

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.8939937E-06  (-0.1034005E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5775738 magnetization 

  free energy =  -0.614969976739E+02  energy without entropy=  -0.615015789031E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0540: real time    0.0540
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1657: real time    0.1657
    STRESS:  cpu time    0.4397: real time    0.4397
    FORCOR:  cpu time    0.1614: real time    0.1614
    FORHAR:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0309: real time    0.0309
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59465

 E6    (eV) :    -0.4074
 E8    (eV) :    -0.1872
 % E8        : 31.48
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4594.60838  4842.25665 -5627.73820    62.74762     4.20200     8.84267
  Hartree  4661.17339  4721.83078 -4603.07329    16.05886     0.20804     3.11150
  E(xc)    -112.12715  -111.95176  -116.12985     0.25294     0.02174     0.02737
  Local   -9610.80221 -9893.74892  9831.83696   -72.58155    -4.09828   -11.17033
  n-local   -10.16091   -18.33826   -18.17258     0.42414    -0.31332     0.02564
  augment    -2.15809    -2.16357    -1.97365    -0.02696     0.00078    -0.00236
  Kinetic   418.91708   450.11235   525.62172   -10.72048    -0.30839    -0.89385
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.36900    -0.50710    -0.00125     0.04388    -0.00513    -0.00524
  -------------------------------------------------------------------------------------
  Total     -51.53616    -3.12748    -0.24778    -3.80157    -0.29256    -0.06459
  in kB    -147.35479    -8.94225    -0.70848   -10.86963    -0.83651    -0.18469
  external pressure =      -52.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.57 kB
  total pressure  =    -51.76 kB
  Total+kin.  -146.742      -8.100      -0.446     -11.263      -1.106      -0.220


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.09165236 eV

  energy  without entropy=      -62.09623359  energy(sigma->0) =      -62.09279767
  enthalpy is  TOTEN    =       -62.09161739 eV   P V=        0.00003497

 d Force =-0.1347923E-01[-0.230E-01,-0.394E-02]  d Energy =-0.1341977E-01-0.595E-04
 d Force =-0.1875576E+01[-0.190E+01,-0.185E+01]  d Ewald  =-0.1875525E+01-0.508E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1813: real time    0.1813


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.091617  see above
  kinetic energy EKIN   =         0.291109
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.51 K)
  nose potential ES     =         0.012885
  nose kinetic   EPS    =         0.000522
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787101 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.0366: real time    0.0366
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0371: real time    0.0371
     LOOP+:  cpu time    8.3344: real time    8.3349


--------------------------------------- Iteration     89(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1644: real time    0.1644
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6112: real time    0.6112
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8381: real time    0.8381

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1386396E-01  (-0.1062093E+00)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5801085 magnetization 

  free energy =  -0.614831328168E+02  energy without entropy=  -0.614877349927E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1641: real time    0.1642
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7215: real time    0.7215
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0580: real time    0.0580
    MIXING:  cpu time    0.0299: real time    0.0299
    --------------------------------------------
      LOOP:  cpu time    0.9756: real time    0.9757

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.5530285E-03  (-0.1833606E-02)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5802844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7780
  0.5840  0.5840  0.4758  0.6440  0.6440  1.1150  1.1150  0.9452  0.9452  0.8128
  0.8128  1.0578  1.0578  1.0018  1.2688  1.5538  1.5538  3.1493  1.8181  1.8181
  2.2619  2.2619  2.9059  2.8869  2.6869  2.6869  2.0833  2.0833  1.9862  2.7310
  2.3026  2.3026  2.3373  2.3373  2.5181  2.5181  2.5596  2.4674  2.4674

  free energy =  -0.614836858453E+02  energy without entropy=  -0.614882937894E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1807: real time    0.1807
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7867: real time    0.7867
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    1.0514: real time    1.0515

 eigenvalue-minimisations  :   244
 total energy-change (2. order) :-0.1242043E-03  (-0.1304139E-03)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5802415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7750
  0.7401  0.7401  0.6072  0.6648  0.6648  0.8885  0.8885  1.1420  1.1420  1.0046
  1.0046  1.2432  1.2432  1.1761  1.2605  3.0529  2.7245  2.7245  1.7784  1.7784
  2.1908  2.1908  2.8174  1.9380  2.7350  2.6778  2.1099  2.5489  2.5158  2.3287
  2.3287  2.2753  2.2753  2.3622  2.3622

  free energy =  -0.614838100495E+02  energy without entropy=  -0.614883983161E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1618
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8005: real time    0.8006
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0478: real time    1.0480

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.8431549E-05  (-0.4106639E-05)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5802542 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7705
  1.1104  1.1104  0.6681  0.6681  0.5214  3.1608  0.6741  0.8611  0.8611  0.9150
  0.9150  1.1809  1.1809  1.2662  1.2662  1.1746  1.2708  1.7068  2.7497  2.7497
  2.8659  1.8321  2.1970  2.1970  2.6824  2.6824  2.3217  2.3217  2.1003  2.2191
  2.2191  2.5006  2.3630  2.3630  2.5380  2.3220

  free energy =  -0.614838184811E+02  energy without entropy=  -0.614884047574E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5553: real time    0.5553
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0567: real time    0.0567
    MIXING:  cpu time    0.0302: real time    0.0302
    --------------------------------------------
      LOOP:  cpu time    0.8023: real time    0.8024

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.7564747E-05  (-0.6280601E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5802542 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7766
  0.6758  0.6758  1.3428  1.3428  0.5261  3.1358  0.6970  0.9000  0.9000  0.8862
  0.8862  0.9247  1.0262  1.3059  1.3059  1.3725  1.3725  1.2893  1.6988  2.7140
  2.7140  2.7667  2.7667  1.8256  2.2049  2.2049  2.6168  2.5625  2.4426  2.4426
  2.4804  2.3606  2.3606  2.2049  2.2049  2.3425  2.2567

  free energy =  -0.614838260458E+02  energy without entropy=  -0.614884142114E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1686: real time    0.1689
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.5761: real time    0.5761
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.8292: real time    0.8295

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.7238630E-05  (-0.4136744E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5802544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7714
  0.6712  0.6712  0.5057  3.1262  3.1262  0.9029  0.9029  0.7193  0.7889  1.1433
  1.1433  0.9390  0.9390  1.0157  1.0260  1.2620  1.2620  1.3425  2.7696  2.7696
  1.6523  1.6523  2.7774  1.8223  1.8223  2.1654  2.1654  2.2538  2.2538  2.5896
  2.5896  2.5445  2.4238  2.4238  2.3758  2.3758  2.1998  2.1998

  free energy =  -0.614838332845E+02  energy without entropy=  -0.614884211616E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5896: real time    0.5896
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0296: real time    0.0296
    --------------------------------------------
      LOOP:  cpu time    0.8369: real time    0.8369

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3015345E-05  (-0.1722910E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5802538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7943
  3.7614  0.6738  0.6738  3.0131  0.5524  1.4909  1.4909  0.8994  0.8994  0.7263
  0.7948  0.7948  0.9317  1.0455  1.0455  1.2587  1.2587  1.2279  1.3275  1.3275
  2.7723  2.7723  1.6366  1.8276  2.7829  2.1750  2.1750  2.2344  2.2344  2.5768
  2.5768  2.5388  2.5388  2.4644  2.4644  2.1704  2.2913  2.2913  2.2588

  free energy =  -0.614838362998E+02  energy without entropy=  -0.614884228247E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5811: real time    0.5811
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.8245: real time    0.8245

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2716688E-05  (-0.1933492E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5802532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8547
  3.7403  0.7181  0.7181  0.6004  0.6970  0.8010  1.0414  1.0414  1.6370  1.6370
  1.1379  1.1379  1.0817  1.0817  1.3234  1.3234  2.9537  2.7048  2.7048  2.7174
  2.7174  1.8392  1.8392  2.2557  2.2557  2.4582  2.4582  2.5367  2.4650  2.4650
  2.1328  2.1328  2.1239  2.2174  2.2174

  free energy =  -0.614838390165E+02  energy without entropy=  -0.614884242242E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5855: real time    0.5855
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.8271: real time    0.8271

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1802155E-05  (-0.7616886E-08)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5802529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8697
  3.8229  0.7303  0.7303  0.5665  0.7005  0.9939  0.9939  0.8161  1.6968  1.6968
  1.1338  1.1338  1.0804  1.0804  1.1765  1.1765  3.1190  1.6238  2.0023  2.0023
  2.8304  2.2521  2.2521  2.6813  2.6813  2.6448  2.6448  2.5311  2.4812  2.4812
  2.3846  2.3846  2.1934  2.1934  2.1986  2.1986

  free energy =  -0.614838408186E+02  energy without entropy=  -0.614884269915E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1579
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5901: real time    0.5901
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0267: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time    0.8329: real time    0.8329

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2366913E-05  (-0.5087932E-08)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5802530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8790
  4.2004  3.4893  0.7150  0.7150  0.5605  0.7003  0.9989  0.9989  0.8156  1.5757
  1.5757  1.1469  1.1469  1.0668  1.0668  1.0192  1.5581  1.5581  1.5030  2.9479
  2.7145  2.7145  1.9330  1.9330  2.2061  2.2061  2.6383  2.6383  2.4936  2.4936
  2.5244  2.4718  2.4718  2.1151  2.1151  2.2466  2.2466

  free energy =  -0.614838431856E+02  energy without entropy=  -0.614884297825E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1608
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.5766: real time    0.5766
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7394: real time    0.7394

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.6149144E-06  (-0.1525611E-08)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5802530 magnetization 

  free energy =  -0.614838438005E+02  energy without entropy=  -0.614884304729E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0560: real time    0.0560
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1643: real time    0.1643
    STRESS:  cpu time    0.4415: real time    0.4415
    FORCOR:  cpu time    0.1646: real time    0.1646
    FORHAR:  cpu time    0.0428: real time    0.0428
    MIXING:  cpu time    0.0275: real time    0.0275
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59536

 E6    (eV) :    -0.4079
 E8    (eV) :    -0.1874
 % E8        : 31.48
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4590.91253  4847.78848 -5627.53673    61.77953     5.14100     8.65024
  Hartree  4660.95288  4723.55308 -4602.70904    15.96407     0.33811     3.05850
  E(xc)    -112.23594  -112.02574  -116.21705     0.24894     0.02470     0.02638
  Local   -9607.21935 -9900.01541  9830.98366   -71.58904    -4.99029   -10.92626
  n-local   -10.27978   -18.48389   -18.29257     0.42691    -0.34497     0.02831
  augment    -2.17072    -2.18435    -1.98431    -0.02745    -0.00019    -0.00249
  Kinetic   420.17485   450.20407   526.11672   -10.58137    -0.41428    -0.88126
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.36224    -0.50363    -0.00123     0.04522    -0.00551    -0.00553
  -------------------------------------------------------------------------------------
  Total     -50.84543    -2.28503    -0.25820    -3.73318    -0.25142    -0.05210
  in kB    -145.37980    -6.53348    -0.73827   -10.67411    -0.71887    -0.14896
  external pressure =      -50.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.55 kB
  total pressure  =    -50.34 kB
  Total+kin.  -144.797      -5.707      -0.506     -11.031      -0.941      -0.152


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.07920553 eV

  energy  without entropy=      -62.08379220  energy(sigma->0) =      -62.08035220
  enthalpy is  TOTEN    =       -62.07917056 eV   P V=        0.00003497

 d Force =-0.1253482E-01[-0.219E-01,-0.320E-02]  d Energy =-0.1244683E-01-0.880E-04
 d Force =-0.2037552E+01[-0.207E+01,-0.201E+01]  d Ewald  =-0.2037454E+01-0.977E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.079171  see above
  kinetic energy EKIN   =         0.278527
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.35 K)
  nose potential ES     =         0.013096
  nose kinetic   EPS    =         0.000506
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787041 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.0364: real time    0.0364
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0484: real time    0.0485
     LOOP+:  cpu time   10.7649: real time   10.7656


--------------------------------------- Iteration     90(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1709: real time    0.1709
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6179: real time    0.6179
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    0.8539: real time    0.8539

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1149918E-01  (-0.1029423E+00)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5827747 magnetization 

  free energy =  -0.614723440030E+02  energy without entropy=  -0.614772694558E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1637: real time    0.1638
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7243: real time    0.7243
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.9727: real time    0.9727

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.5132302E-03  (-0.1752131E-02)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5829530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9011
  5.5978  3.6260  0.7510  0.7510  0.5793  0.6801  0.8404  0.8404  1.6718  1.6718
  0.8106  1.1680  1.1680  0.9163  1.0007  1.2312  1.2312  1.0250  1.4523  2.9338
  2.9062  1.9141  1.9141  1.7321  2.7110  2.7110  2.1841  2.1841  2.3118  2.3118
  2.5423  2.5423  2.4802  2.4802  2.1429  2.1941  2.2840  2.2840  2.3643

  free energy =  -0.614728572332E+02  energy without entropy=  -0.614777560629E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1519: real time    0.1519
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8382: real time    0.8386
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    1.0769: real time    1.0772

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1361926E-03  (-0.1286308E-03)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5829287 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9115
  5.0724  0.7381  0.7381  3.1664  0.6578  0.8828  0.8828  1.1399  1.1399  0.9613
  0.9613  0.9205  1.1030  1.4332  1.4332  1.2952  3.0482  1.9798  1.9798  1.8565
  1.8565  2.6515  2.6515  2.0473  2.3059  2.3059  2.1337  2.5111  2.5111  2.5620
  2.4895  2.4895  2.3471  2.3471  2.3025

  free energy =  -0.614729934257E+02  energy without entropy=  -0.614778781967E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1531: real time    0.1531
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8258: real time    0.8258
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0257: real time    0.0257
    --------------------------------------------
      LOOP:  cpu time    1.0627: real time    1.0627

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.5162713E-05  (-0.3817807E-05)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5829441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9114
  5.1286  0.6924  0.6924  0.6445  0.8041  0.8041  1.0461  1.0461  0.9303  0.9303
  1.2397  1.2397  1.0995  3.1401  3.1401  1.3514  1.3514  1.7697  1.7697  2.0116
  2.0116  1.9445  2.0218  2.6643  2.6643  2.2823  2.2823  2.5063  2.5063  2.5965
  2.5965  2.2378  2.3299  2.3299  2.5261  2.4795

  free energy =  -0.614729985884E+02  energy without entropy=  -0.614778813092E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5919: real time    0.5919
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0288: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.8355: real time    0.8356

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1727788E-05  (-0.7883571E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5829453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9106
  5.1779  3.4648  0.7089  0.7089  3.0850  0.6344  0.7889  0.7889  1.0508  1.0508
  0.8568  0.9726  1.0777  1.2421  1.2421  1.3114  1.6046  1.6046  1.4526  1.8169
  1.9754  1.9754  2.6000  2.6000  2.3866  2.3866  2.6127  2.6127  2.5361  2.5361
  2.4724  2.3084  2.3084  2.0367  2.1145  2.3304  2.2583

  free energy =  -0.614730003162E+02  energy without entropy=  -0.614778849300E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1634: real time    0.1634
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7277: real time    0.7294
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9753: real time    0.9771

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1237686E-05  (-0.4948048E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5829464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9162
  5.6538  3.4692  3.0718  0.7291  0.7291  0.8024  0.8024  0.6767  0.6767  1.7642
  1.7642  1.0240  1.0240  0.8571  1.3381  1.3381  1.0399  1.1848  1.1848  1.3321
  2.6713  2.6713  2.7004  1.9045  2.2075  2.2075  2.0082  2.1077  2.1077  2.1260
  2.4059  2.4059  2.2833  2.5340  2.5340  2.5119  2.4976  2.4662

  free energy =  -0.614730015539E+02  energy without entropy=  -0.614778865659E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1652: real time    0.1653
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6205: real time    0.6208
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7877: real time    0.7881

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4327512E-07  (-0.1450544E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5829464 magnetization 

  free energy =  -0.614730015972E+02  energy without entropy=  -0.614778867831E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0666
    FORLOC:  cpu time    0.0127: real time    0.0127
    FORNL :  cpu time    0.1695: real time    0.1695
    STRESS:  cpu time    0.4481: real time    0.4481
    FORCOR:  cpu time    0.1627: real time    0.1627
    FORHAR:  cpu time    0.0435: real time    0.0435
    MIXING:  cpu time    0.0282: real time    0.0282
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59612

 E6    (eV) :    -0.4084
 E8    (eV) :    -0.1877
 % E8        : 31.49
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4587.17635  4853.50045 -5627.36738    60.79281     6.04829     8.41399
  Hartree  4660.79778  4725.37627 -4602.38839    15.86798     0.45866     2.98868
  E(xc)    -112.34939  -112.10253  -116.30835     0.24501     0.02720     0.02520
  Local   -9603.68919 -9906.54576  9830.22209   -70.59370    -5.81874   -10.62236
  n-local   -10.41115   -18.61963   -18.40027     0.42387    -0.37075     0.03106
  augment    -2.18334    -2.20560    -1.99534    -0.02773    -0.00140    -0.00263
  Kinetic   421.55542   450.26166   526.59034   -10.40711    -0.52322    -0.86208
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.35622    -0.49988    -0.00121     0.04644    -0.00582    -0.00573
  -------------------------------------------------------------------------------------
  Total     -50.07737    -1.45267    -0.26616    -3.65243    -0.18577    -0.03385
  in kB    -143.18374    -4.15355    -0.76101   -10.44321    -0.53116    -0.09679
  external pressure =      -49.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.52 kB
  total pressure  =    -48.84 kB
  Total+kin.  -142.623      -3.345      -0.556     -10.720      -0.676      -0.057


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.06911826 eV

  energy  without entropy=      -62.07400344  energy(sigma->0) =      -62.07033955
  enthalpy is  TOTEN    =       -62.06908328 eV   P V=        0.00003497

 d Force =-0.1021063E-01[-0.195E-01,-0.874E-03]  d Energy =-0.1008727E-01-0.123E-03
 d Force =-0.2145290E+01[-0.218E+01,-0.211E+01]  d Ewald  =-0.2145146E+01-0.145E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1614


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.069083  see above
  kinetic energy EKIN   =         0.268259
  kin. lattice  EKIN_LAT=         0.000000  (temperature  259.42 K)
  nose potential ES     =         0.013304
  nose kinetic   EPS    =         0.000483
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787037 eV

  maximum distance moved by ions :      0.29E-02


 mean value of Nose-termostat <S>:     0.020 mean value of <T> :   305.543
 mean temperature <T/S>/<1/S>  :   306.791

    WAVPRE:  cpu time    0.0353: real time    0.0353
    FEWALD:  cpu time    0.0005: real time    0.0005
    ORTHCH:  cpu time    0.0379: real time    0.0379
     LOOP+:  cpu time    7.7385: real time    7.7414


--------------------------------------- Iteration     91(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1609: real time    0.1609
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6399: real time    0.6399
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8655: real time    0.8655

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.8362261E-02  (-0.9992531E-01)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5853127 magnetization 

  free energy =  -0.614646392926E+02  energy without entropy=  -0.614702265447E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1555: real time    0.1555
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7380: real time    0.7382
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    0.9785: real time    0.9787

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.4709905E-03  (-0.1680349E-02)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5854931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9581
  5.3488  3.1879  0.7348  0.7348  1.2888  1.2888  0.7785  0.9129  0.9129  1.0600
  1.0600  1.0300  1.2072  1.2072  1.7598  1.7598  1.2859  1.5003  3.0300  1.9520
  2.2549  2.2549  2.6524  2.6524  2.6675  2.5490  2.5490  2.5514  2.5297  2.1722
  2.4208  2.3387  2.3387  2.2811  2.2811

  free energy =  -0.614651102831E+02  energy without entropy=  -0.614706450820E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1643: real time    0.1644
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.8181: real time    0.8182
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    1.0636: real time    1.0638

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1219999E-03  (-0.1233884E-03)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5855007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9360
  5.3484  0.8737  0.8737  1.1776  1.1776  0.7710  0.7710  0.8564  0.8564  0.9973
  0.9973  1.0826  1.1854  1.1854  1.7916  1.7916  3.1381  1.5884  3.0287  1.9684
  1.9684  2.2389  2.2389  2.6297  2.6297  2.6753  2.3002  2.3002  2.1234  2.5562
  2.5562  2.5111  2.4008  2.4008  2.4284  2.2786

  free energy =  -0.614652322830E+02  energy without entropy=  -0.614707659131E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1624: real time    0.1624
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8071: real time    0.8071
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    1.0515: real time    1.0515

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.2010780E-05  (-0.3395735E-05)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5855204 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9293
  5.5500  0.6926  0.6926  1.3419  1.3419  1.0179  1.0179  0.7434  0.8696  0.8696
  0.9966  0.9966  1.0500  3.1427  1.2719  1.3320  3.0312  1.8141  1.8141  1.6029
  2.0360  2.0360  2.3036  2.3036  2.2194  2.2194  2.5924  2.5924  2.6515  2.1379
  2.5373  2.5373  2.5351  2.3954  2.3954  2.4283  2.2740

  free energy =  -0.614652342938E+02  energy without entropy=  -0.614707706029E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1625: real time    0.1625
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5750: real time    0.5750
       DOS:  cpu time    0.0002: real time    0.0042
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.8212: real time    0.8253

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.5520603E-05  (-0.9470925E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5855230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9236
  5.5505  1.3532  1.3532  0.7275  0.7275  0.8118  0.8118  0.7728  0.9188  0.9188
  1.1684  1.1684  0.9947  1.0615  3.1704  1.2667  1.6624  1.6624  3.0328  1.5910
  2.0609  2.0609  2.2966  2.2966  2.6815  2.5896  2.5896  2.0776  2.0776  2.1068
  2.5643  2.5643  2.3250  2.3250  2.4487  2.4487  2.4296  2.4296

  free energy =  -0.614652287732E+02  energy without entropy=  -0.614707665359E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1629: real time    0.1631
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5794: real time    0.5795
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.8273: real time    0.8275

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5105181E-05  (-0.2681976E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5855240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9293
  5.8885  3.2193  1.4109  1.4109  0.7034  0.7034  0.9331  0.9331  0.7937  0.7937
  0.7476  1.0948  1.0948  0.9043  1.0048  1.0906  3.0729  1.5673  1.5673  1.8122
  1.8122  2.0024  2.0024  2.3400  2.3400  2.5908  2.5908  2.6815  2.1238  2.2240
  2.2240  2.5678  2.5678  2.4628  2.4628  2.2961  2.3424  2.4326  2.4326

  free energy =  -0.614652338784E+02  energy without entropy=  -0.614707726627E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1632: real time    0.1632
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5735: real time    0.5735
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.8213: real time    0.8214

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5488495E-05  (-0.2011593E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5855247 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9619
  5.6914  0.5132  0.8047  0.8047  1.4045  1.4045  0.7646  1.1701  1.1701  0.9050
  0.9754  0.9754  1.1308  1.4514  2.9315  1.8340  1.8340  2.1758  2.1758  2.0583
  2.0583  2.2306  2.2306  2.7629  2.4571  2.4571  2.5912  2.5912  2.6116  2.4753
  2.4753  2.4469  2.3816  2.3816  2.3386

  free energy =  -0.614652393669E+02  energy without entropy=  -0.614707787313E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1616
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5677: real time    0.5677
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0257: real time    0.0256
    --------------------------------------------
      LOOP:  cpu time    0.8109: real time    0.8109

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1423307E-05  (-0.5878033E-08)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5855248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9717
  6.2500  0.5449  0.7957  0.7957  1.2316  1.2316  0.7660  0.8681  0.9941  0.9941
  1.3074  1.3074  1.1680  1.1680  2.9547  1.8406  1.8406  2.8558  1.8223  2.1898
  2.1898  2.0221  2.0221  2.5978  2.5978  2.4166  2.4166  2.2163  2.6058  2.5272
  2.5272  2.4611  2.4611  2.3478  2.3478  2.2990

  free energy =  -0.614652407902E+02  energy without entropy=  -0.614707797913E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1729: real time    0.1729
    SETDIJ:  cpu time    0.0063: real time    0.0063
     EDDAV:  cpu time    0.7229: real time    0.7229
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.9022: real time    0.9022

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4798803E-06  (-0.2578148E-08)
 number of electron      32.0000004 magnetization 
 augmentation part        0.5855248 magnetization 

  free energy =  -0.614652412700E+02  energy without entropy=  -0.614707802067E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1645: real time    0.1645
    STRESS:  cpu time    0.4531: real time    0.4533
    FORCOR:  cpu time    0.1653: real time    0.1653
    FORHAR:  cpu time    0.0422: real time    0.0422
    MIXING:  cpu time    0.0266: real time    0.0266
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59689

 E6    (eV) :    -0.4089
 E8    (eV) :    -0.1879
 % E8        : 31.49
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4583.60341  4859.14578 -5627.24763    59.85900     6.87857     8.12432
  Hartree  4660.72284  4727.25958 -4602.13693    15.78859     0.56576     2.89785
  E(xc)    -112.46330  -112.17941  -116.40067     0.24151     0.02921     0.02380
  Local   -9600.41441 -9913.10883  9829.61687   -69.68358    -6.55196   -10.24284
  n-local   -10.55565   -18.73390   -18.48470     0.41451    -0.39059     0.03550
  augment    -2.19528    -2.22627    -2.00632    -0.02778    -0.00270    -0.00280
  Kinetic   423.03045   450.27672   527.00777   -10.20439    -0.62434    -0.84174
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.35145    -0.49603    -0.00121     0.04746    -0.00605    -0.00581
  -------------------------------------------------------------------------------------
  Total     -49.24103    -0.68000    -0.27046    -3.56469    -0.10209    -0.01172
  in kB    -140.79244    -1.94430    -0.77330   -10.19233    -0.29190    -0.03350
  external pressure =      -47.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.51 kB
  total pressure  =    -47.33 kB
  Total+kin.  -140.239      -1.156      -0.590     -10.347      -0.338       0.055


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.06213563 eV

  energy  without entropy=      -62.06767456  energy(sigma->0) =      -62.06352036
  enthalpy is  TOTEN    =       -62.06210065 eV   P V=        0.00003497

 d Force =-0.7119996E-02[-0.167E-01, 0.246E-02]  d Energy =-0.6982631E-02-0.137E-03
 d Force =-0.2192320E+01[-0.223E+01,-0.216E+01]  d Ewald  =-0.2192135E+01-0.185E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.062101  see above
  kinetic energy EKIN   =         0.261069
  kin. lattice  EKIN_LAT=         0.000000  (temperature  252.46 K)
  nose potential ES     =         0.013506
  nose kinetic   EPS    =         0.000455
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787071 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.0363: real time    0.0363
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0378: real time    0.0378
     LOOP+:  cpu time    9.3044: real time    9.3092


--------------------------------------- Iteration     92(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1634: real time    0.1634
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6219: real time    0.6219
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8549: real time    0.8550

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.4935404E-02  (-0.9734085E-01)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5876841 magnetization 

  free energy =  -0.614603053865E+02  energy without entropy=  -0.614663811776E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1555: real time    0.1555
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7578: real time    0.7579
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0538
    MIXING:  cpu time    0.0273: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    0.9964: real time    0.9966

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.3754646E-03  (-0.1638615E-02)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5879046 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9480
  6.2825  0.5319  0.7767  0.7767  1.2476  1.2476  0.7656  0.9876  0.9876  0.9842
  0.9842  0.9462  1.2879  1.2879  1.2432  1.2432  3.1837  1.8784  2.1310  2.1310
  2.1767  2.1767  2.0490  2.0490  2.7941  2.1853  2.5907  2.5907  2.4085  2.4085
  2.5977  2.5977  2.4977  2.4977  2.3240  2.3240  2.3801  2.4714

  free energy =  -0.614606808512E+02  energy without entropy=  -0.614667816005E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7791: real time    0.7791
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0296: real time    0.0296
    --------------------------------------------
      LOOP:  cpu time    1.0258: real time    1.0259

 eigenvalue-minimisations  :   242
 total energy-change (2. order) :-0.1456593E-03  (-0.1110109E-03)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5879498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9245
  6.2878  3.1926  0.7567  0.7567  0.5336  1.1200  1.1200  0.6570  1.3057  1.3057
  0.7646  0.9293  0.9726  0.9726  1.1590  1.1590  1.2367  1.4263  2.1432  2.1432
  2.8066  1.9183  2.1478  2.1478  2.0509  2.0509  2.5963  2.5963  2.4238  2.4238
  2.6121  2.6046  2.5030  2.5030  2.2267  2.3816  2.3412  2.3061  2.4738

  free energy =  -0.614608265105E+02  energy without entropy=  -0.614669288482E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1683: real time    0.1686
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8065: real time    0.8065
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0543
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    1.0590: real time    1.0592

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.7740381E-05  (-0.2836545E-05)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5879601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9791
  6.0604  0.7983  0.7983  0.7965  0.7965  0.8334  1.0020  1.0020  1.1467  1.1467
  1.5390  1.5390  3.2026  1.1445  1.2822  1.7374  2.2774  2.2774  1.8950  1.8950
  2.0764  2.2466  2.2466  2.6379  2.6088  2.5708  2.5708  2.4178  2.4178  2.3385
  2.3385  2.5134  2.4360  2.4360  2.2431

  free energy =  -0.614608187701E+02  energy without entropy=  -0.614669230912E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1672: real time    0.1673
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5866: real time    0.5866
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0530: real time    0.0530
    MIXING:  cpu time    0.0246: real time    0.0246
    --------------------------------------------
      LOOP:  cpu time    0.8335: real time    0.8335

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.9428141E-05  (-0.1152383E-06)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5879608 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9717
  6.0701  3.2390  0.7486  0.7486  0.8209  0.8209  1.1174  1.1174  0.7968  0.9453
  1.0119  1.0119  1.5749  1.5749  1.3685  1.6770  1.6770  2.2368  2.2368  1.9780
  1.9780  2.4299  2.4299  2.2170  2.2170  2.1980  2.3072  2.3072  2.6231  2.6231
  2.5462  2.5462  2.5231  2.4128  2.4128  2.4357

  free energy =  -0.614608281982E+02  energy without entropy=  -0.614669336238E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1586
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6025: real time    0.6029
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0530: real time    0.0530
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.8423: real time    0.8427

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.8887484E-05  (-0.2580112E-07)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5879605 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9639
  6.0891  3.2455  0.7620  0.7620  0.7863  0.7863  0.7985  0.8819  0.8819  1.1318
  1.1318  1.5760  1.5760  1.0672  1.1265  1.4714  2.2342  2.2342  1.6919  1.9237
  1.9237  2.0974  2.3443  2.3443  2.2546  2.2546  2.3198  2.3198  2.6231  2.6231
  2.5340  2.5340  2.4146  2.4146  2.4978  2.4978  2.5091

  free energy =  -0.614608370857E+02  energy without entropy=  -0.614669420504E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1588: real time    0.1588
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5899: real time    0.5899
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0535: real time    0.0535
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.8317: real time    0.8317

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3808250E-05  (-0.8659914E-08)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5879609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9605
  6.3951  0.7345  0.7345  1.5132  1.5132  1.0903  1.0903  0.8558  0.8558  0.7790
  0.7790  0.8543  3.1992  1.1594  1.1594  1.3499  1.6101  1.7447  1.7447  2.2850
  2.2850  1.9348  2.5991  2.5991  2.6649  2.2220  2.2317  2.2317  2.3363  2.3363
  2.3115  2.3115  2.5605  2.5605  2.5488  2.4083  2.4083  2.5017

  free energy =  -0.614608408940E+02  energy without entropy=  -0.614669464651E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1583
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5746: real time    0.5747
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.8174: real time    0.8175

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1682197E-05  (-0.5238539E-08)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5879607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9625
  6.3935  3.2476  0.6902  0.6902  0.7249  0.8254  0.8254  1.0265  1.0265  1.1022
  1.1022  0.9377  0.9377  1.1169  1.4102  1.4102  1.4017  2.9127  1.7155  2.3525
  2.3525  1.9292  1.9292  2.0058  2.4709  2.4709  2.5915  2.5915  2.5606  2.5606
  2.2473  2.2473  2.3063  2.3063  2.4180  2.4180  2.3683  2.4328  2.4823

  free energy =  -0.614608425762E+02  energy without entropy=  -0.614669479926E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5702: real time    0.5702
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7298: real time    0.7298

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.7497129E-06  (-0.2572998E-08)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5879607 magnetization 

  free energy =  -0.614608433259E+02  energy without entropy=  -0.614669486215E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0543: real time    0.0543
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1700: real time    0.1700
    STRESS:  cpu time    0.4419: real time    0.4424
    FORCOR:  cpu time    0.1630: real time    0.1632
    FORHAR:  cpu time    0.0420: real time    0.0420
    MIXING:  cpu time    0.0270: real time    0.0270
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59767

 E6    (eV) :    -0.4095
 E8    (eV) :    -0.1882
 % E8        : 31.49
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4580.38131  4864.48862 -5627.19254    59.05439     7.57876     7.77049
  Hartree  4660.64172  4729.09439 -4601.87194    15.75491     0.65615     2.78198
  E(xc)    -112.57291  -112.25255  -116.48933     0.23893     0.03075     0.02211
  Local   -9597.40546 -9919.37571  9829.01336   -68.98889    -7.15823    -9.76965
  n-local   -10.70025   -18.81615   -18.57926     0.38884    -0.40518     0.04357
  augment    -2.20684    -2.24604    -2.01624    -0.02727    -0.00392    -0.00304
  Kinetic   424.47133   450.18217   527.48354    -9.93403    -0.70396    -0.82762
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.34835    -0.49228    -0.00121     0.04824    -0.00617    -0.00577
  -------------------------------------------------------------------------------------
  Total     -48.35709    -0.03520    -0.27127    -3.46488    -0.01179     0.01209
  in kB    -138.26503    -0.10063    -0.77562    -9.90696    -0.03372     0.03455
  external pressure =      -46.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.50 kB
  total pressure  =    -45.88 kB
  Total+kin.  -137.702       0.661      -0.607      -9.906       0.025       0.176


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.05851116 eV

  energy  without entropy=      -62.06461646  energy(sigma->0) =      -62.06003748
  enthalpy is  TOTEN    =       -62.05847619 eV   P V=        0.00003497

 d Force =-0.3742729E-02[-0.136E-01, 0.612E-02]  d Energy =-0.3624466E-02-0.118E-03
 d Force =-0.2176028E+01[-0.221E+01,-0.214E+01]  d Ewald  =-0.2175822E+01-0.207E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1614


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.058476  see above
  kinetic energy EKIN   =         0.257259
  kin. lattice  EKIN_LAT=         0.000000  (temperature  248.78 K)
  nose potential ES     =         0.013702
  nose kinetic   EPS    =         0.000424
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787092 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.0367: real time    0.0367
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    9.1448: real time    9.1465


--------------------------------------- Iteration     93(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1610
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6181: real time    0.6183
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8413: real time    0.8417

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1187710E-02  (-0.9533007E-01)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5898795 magnetization 

  free energy =  -0.614596548662E+02  energy without entropy=  -0.614656960757E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1586
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7478: real time    0.7480
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0541: real time    0.0543
    MIXING:  cpu time    0.0283: real time    0.0283
    --------------------------------------------
      LOOP:  cpu time    0.9908: real time    0.9912

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.3410623E-03  (-0.1648909E-02)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5901494 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9966
  6.2481  0.7848  0.7848  0.7017  0.7017  0.9676  0.9676  0.9190  0.9431  1.2303
  1.2303  1.2043  3.0804  3.0804  1.6206  1.6206  1.6302  1.9292  1.9292  2.2636
  2.2636  2.2061  2.2061  2.1453  2.1453  2.5412  2.5412  2.5734  2.5734  2.2318
  2.5050  2.5050  2.4513  2.4513  2.3491  2.3491

  free energy =  -0.614599959286E+02  energy without entropy=  -0.614662054177E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1671: real time    0.1671
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7867: real time    0.7867
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    1.0362: real time    1.0362

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1135026E-03  (-0.1198515E-03)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5902310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9789
  6.2465  0.7699  0.7699  0.6947  0.6947  0.9349  0.9349  0.9200  0.9200  0.9664
  1.2611  1.2611  3.1277  3.1040  1.3649  1.7113  1.7113  1.7106  1.8991  1.8991
  2.3006  2.3006  2.0880  2.2079  2.2079  2.5654  2.5654  2.5307  2.5307  2.5283
  2.5283  2.4486  2.4486  2.3586  2.2147  2.2147  2.2784

  free energy =  -0.614601094312E+02  energy without entropy=  -0.614663071501E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1653: real time    0.1653
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.8060: real time    0.8061
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.0550: real time    1.0551

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.2414213E-04  (-0.3341785E-05)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5902422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9650
  6.2467  0.7983  0.7983  0.6542  0.6542  3.2198  0.9504  0.9504  0.9578  0.9578
  0.9375  0.9375  3.0734  1.3167  1.3167  1.5291  1.6819  1.6819  1.7031  2.2867
  2.2867  1.9843  2.0590  2.0590  2.2626  2.2626  2.2036  2.2036  2.2444  2.5787
  2.5787  2.5445  2.5445  2.4501  2.4501  2.4536  2.4536  2.3992

  free energy =  -0.614601335733E+02  energy without entropy=  -0.614663317918E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1685: real time    0.1686
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5921: real time    0.5926
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0300: real time    0.0300
    --------------------------------------------
      LOOP:  cpu time    0.8513: real time    0.8520

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1296941E-05  (-0.1201973E-06)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5902408 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9630
  6.3349  3.2238  0.8332  0.8332  0.6792  0.6792  0.7367  0.9326  0.9326  0.9378
  0.9378  0.9342  1.2471  1.2471  3.0637  1.4794  1.6731  1.6731  1.8155  1.8155
  1.9330  2.2192  2.2192  2.0655  2.2144  2.2144  2.5806  2.5806  2.5347  2.5347
  2.5026  2.5026  2.4416  2.4416  2.4216  2.4216  2.1830  2.2295  2.3060

  free energy =  -0.614601348702E+02  energy without entropy=  -0.614663338119E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1651: real time    0.1652
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.5929: real time    0.5930
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7607: real time    0.7607

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3709783E-06  (-0.4659249E-07)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5902408 magnetization 

  free energy =  -0.614601352412E+02  energy without entropy=  -0.614663344744E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0625
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1620: real time    0.1620
    STRESS:  cpu time    0.4441: real time    0.4441
    FORCOR:  cpu time    0.1625: real time    0.1626
    FORHAR:  cpu time    0.0427: real time    0.0427
    MIXING:  cpu time    0.0272: real time    0.0272
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59841

 E6    (eV) :    -0.4100
 E8    (eV) :    -0.1884
 % E8        : 31.49
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4577.67032  4869.32047 -5627.21309    58.46239     8.09494     7.34261
  Hartree  4660.49255  4730.80069 -4601.53911    15.79205     0.72144     2.64255
  E(xc)    -112.67414  -112.31890  -116.57046     0.23772     0.03173     0.02018
  Local   -9594.69103 -9925.08472  9828.31500   -68.62710    -7.58733    -9.20057
  n-local   -10.83589   -18.86315   -18.70702     0.34134    -0.41270     0.05381
  augment    -2.21824    -2.26445    -2.02442    -0.02609    -0.00499    -0.00332
  Kinetic   425.77499   449.94435   528.08954    -9.58091    -0.76552    -0.81467
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.34720    -0.48886    -0.00123     0.04881    -0.00618    -0.00561
  -------------------------------------------------------------------------------------
  Total     -47.44628     0.42779    -0.26843    -3.35180     0.07139     0.03499
  in kB    -135.66078     1.22316    -0.76752    -9.58362     0.20413     0.10004
  external pressure =      -45.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.49 kB
  total pressure  =    -44.57 kB
  Total+kin.  -135.069       1.952      -0.606      -9.409       0.360       0.293


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.05854477 eV

  energy  without entropy=      -62.06474400  energy(sigma->0) =      -62.06009457
  enthalpy is  TOTEN    =       -62.05850979 eV   P V=        0.00003497

 d Force =-0.8088320E-04[-0.101E-01, 0.998E-02]  d Energy = 0.3360504E-04-0.114E-03
 d Force =-0.2100513E+01[-0.214E+01,-0.207E+01]  d Ewald  =-0.2100317E+01-0.196E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1578


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.058510  see above
  kinetic energy EKIN   =         0.257142
  kin. lattice  EKIN_LAT=         0.000000  (temperature  248.67 K)
  nose potential ES     =         0.013891
  nose kinetic   EPS    =         0.000393
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787084 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.0362: real time    0.0362
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0377: real time    0.0377
     LOOP+:  cpu time    6.6879: real time    6.6897


--------------------------------------- Iteration     94(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1661: real time    0.1662
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6607: real time    0.6609
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0082: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    0.8962: real time    0.8966

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3266597E-02  (-0.9412884E-01)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5917719 magnetization 

  free energy =  -0.614634014671E+02  energy without entropy=  -0.614691070823E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1544: real time    0.1544
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7766: real time    0.7767
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0253: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    1.0140: real time    1.0141

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.3399452E-03  (-0.1681271E-02)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5921672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9537
  5.3513  3.3156  0.7484  0.7484  0.6670  0.6670  1.0200  1.0200  0.9020  0.9020
  1.0268  1.1454  3.0295  1.3216  1.7049  1.7049  1.6577  1.6577  2.0454  2.0454
  1.9066  2.2343  2.2343  2.1013  2.2474  2.2474  2.5679  2.5679  2.4972  2.4972
  2.3393  2.3393  2.4547  2.4547  2.4813  2.4813

  free energy =  -0.614637414123E+02  energy without entropy=  -0.614696623965E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1553: real time    0.1553
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7961: real time    0.7963
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    1.0332: real time    1.0335

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1430764E-03  (-0.1224116E-03)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5922436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9294
  5.3515  3.3147  0.7829  0.7829  0.6540  0.6540  0.9095  0.9095  0.8488  0.8488
  1.0098  1.2731  1.2731  1.1476  3.0541  1.5069  1.7690  1.7690  1.7178  1.8412
  2.1423  2.1423  2.2390  2.2390  2.1033  2.2318  2.2318  2.5705  2.5705  2.3268
  2.3268  2.4908  2.4908  2.4603  2.4603  2.4719  2.4719

  free energy =  -0.614638844887E+02  energy without entropy=  -0.614698222855E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1543: real time    0.1543
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8484: real time    0.8491
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0870: real time    1.0877

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1241206E-04  (-0.3224311E-05)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5922490 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9132
  5.3996  3.3188  0.7313  0.7313  0.6653  0.6653  1.0163  1.0163  0.8281  0.8281
  0.9481  0.9775  3.0693  1.1632  1.3928  1.3928  1.4709  1.6765  1.8186  1.8186
  1.8334  2.1418  2.1418  2.2406  2.2406  2.1026  2.1631  2.5744  2.5744  2.4600
  2.4600  2.3175  2.3175  2.4805  2.4805  2.4804  2.3811  2.3811

  free energy =  -0.614638969008E+02  energy without entropy=  -0.614698277897E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1579
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6150: real time    0.6150
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7749: real time    0.7749

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.7390149E-06  (-0.1624203E-06)
 number of electron      32.0000003 magnetization 
 augmentation part        0.5922490 magnetization 

  free energy =  -0.614638961618E+02  energy without entropy=  -0.614698266584E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0538: real time    0.0538
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1631: real time    0.1631
    STRESS:  cpu time    0.4434: real time    0.4434
    FORCOR:  cpu time    0.1628: real time    0.1628
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0294: real time    0.0294
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59909

 E6    (eV) :    -0.4104
 E8    (eV) :    -0.1886
 % E8        : 31.49
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4575.59577  4873.47290 -5627.31497    58.17095     8.38016     6.83383
  Hartree  4660.33287  4732.39142 -4601.21579    15.91068     0.75315     2.48168
  E(xc)    -112.76432  -112.37727  -116.64258     0.23812     0.03203     0.01807
  Local   -9592.48785 -9930.14788  9827.69230   -68.66256    -7.79169    -8.54114
  n-local   -10.97136   -18.87595   -18.83527     0.28002    -0.41109     0.06366
  augment    -2.22869    -2.28039    -2.03119    -0.02452    -0.00587    -0.00353
  Kinetic   426.97001   449.61615   528.70502    -9.19399    -0.81417    -0.79327
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.34811    -0.48595    -0.00126     0.04927    -0.00607    -0.00534
  -------------------------------------------------------------------------------------
  Total     -46.51932     0.69538    -0.26140    -3.23203     0.13645     0.05395
  in kB    -133.01038     1.98827    -0.74740    -9.24118     0.39015     0.15426
  external pressure =      -43.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.50 kB
  total pressure  =    -43.43 kB
  Total+kin.  -132.370       2.679      -0.585      -8.899       0.621       0.394


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.06298915 eV

  energy  without entropy=      -62.06891965  energy(sigma->0) =      -62.06447178
  enthalpy is  TOTEN    =       -62.06295418 eV   P V=        0.00003497

 d Force = 0.4343755E-02[-0.572E-02, 0.144E-01]  d Energy = 0.4444389E-02-0.101E-03
 d Force =-0.1976152E+01[-0.201E+01,-0.194E+01]  d Ewald  =-0.1975995E+01-0.157E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1577: real time    0.1577


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.062954  see above
  kinetic energy EKIN   =         0.261504
  kin. lattice  EKIN_LAT=         0.000000  (temperature  252.88 K)
  nose potential ES     =         0.014072
  nose kinetic   EPS    =         0.000364
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787014 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.0364: real time    0.0364
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    5.9519: real time    5.9535


--------------------------------------- Iteration     95(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1564: real time    0.1564
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6141: real time    0.6141
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0608: real time    0.0608
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    0.8404: real time    0.8404

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.9419890E-02  (-0.9466679E-01)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5933218 magnetization 

  free energy =  -0.614733167909E+02  energy without entropy=  -0.614785326871E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1621: real time    0.1621
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.7766: real time    0.7772
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.0233: real time    1.0240

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.3424118E-03  (-0.1698725E-02)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5938430 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8776
  3.5034  0.6016  0.6016  0.7619  0.7619  3.2584  1.2678  1.2678  0.8856  0.8856
  1.1534  1.1534  1.1614  1.2747  1.6719  1.6719  2.8736  1.7516  2.3004  2.3004
  1.9612  1.9612  2.0225  2.0225  2.6325  2.4157  2.4157  2.3377  2.3377  2.5212
  2.5212  2.4797  2.3901  2.2949  2.2949

  free energy =  -0.614736592027E+02  energy without entropy=  -0.614790898335E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1614
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8019: real time    0.8020
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    1.0501: real time    1.0501

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1606304E-03  (-0.1182388E-03)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5938884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8491
  3.4651  3.3226  0.7578  0.7578  0.6350  0.6350  0.7654  0.7654  1.2693  1.2693
  0.9739  1.1227  1.1227  1.1677  1.2867  2.8694  1.6945  1.6945  2.2854  2.2854
  1.7366  1.9425  1.9425  2.6320  2.4655  2.4655  2.0465  2.0465  2.3489  2.3489
  2.4642  2.4642  2.4785  2.4408  2.3346  2.2629

  free energy =  -0.614738198331E+02  energy without entropy=  -0.614792504386E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1582: real time    0.1582
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.8718: real time    0.8718
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0284: real time    0.0284
    --------------------------------------------
      LOOP:  cpu time    1.1150: real time    1.1150

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.7399803E-05  (-0.3883892E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5939029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8345
  3.4588  3.3237  0.7776  0.7776  0.6396  0.6396  0.6519  1.2164  1.2164  0.8906
  0.8906  1.1472  1.1472  1.0406  1.0406  1.2828  1.6015  1.8962  1.8962  2.8230
  2.3002  2.3002  2.5749  2.5749  1.8795  2.6290  2.0306  2.0781  2.0781  2.4411
  2.4411  2.3450  2.3450  2.4676  2.3420  2.2650  2.4268

  free energy =  -0.614738272329E+02  energy without entropy=  -0.614792608085E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1560: real time    0.1560
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5916: real time    0.5921
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.8333: real time    0.8338

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3230699E-05  (-0.5638455E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5939039 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8415
  3.7105  3.3151  0.7380  0.7380  0.6574  0.6574  1.2581  1.2581  0.8244  0.8244
  0.8245  0.9309  1.1273  1.1273  1.1792  1.3563  1.3563  1.7801  1.7801  2.2923
  2.2923  2.8296  1.8803  1.9894  1.9894  2.6997  2.4598  2.4598  2.6483  2.3541
  2.3541  2.1340  2.4577  2.4103  2.4103  2.3381  2.2799  2.2539

  free energy =  -0.614738304636E+02  energy without entropy=  -0.614792643940E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5896: real time    0.5899
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0536: real time    0.0536
    MIXING:  cpu time    0.0293: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    0.8329: real time    0.8333

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.6922976E-05  (-0.8959772E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5939056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8417
  3.7088  3.3603  0.7428  0.7428  0.6126  0.6126  1.2941  1.2941  0.7882  0.7882
  0.7866  1.0652  1.0652  1.0194  1.2949  1.2949  1.1690  1.5338  1.8358  1.8358
  2.8495  2.2793  2.2793  2.7366  1.8970  2.6558  2.4286  2.4286  2.1328  2.1328
  2.1193  2.3325  2.3325  2.5492  2.4548  2.2598  2.3730  2.3730  2.3655

  free energy =  -0.614738373866E+02  energy without entropy=  -0.614792731489E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5685: real time    0.5686
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.8092: real time    0.8092

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.3970317E-05  (-0.3370047E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5939062 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8153
  3.1533  3.0715  0.6170  0.6170  0.9210  0.9210  0.8498  0.8498  1.0350  1.0350
  1.0284  1.1301  1.5540  1.5540  1.4124  1.4124  1.8099  1.8099  1.7177  1.7177
  2.6838  2.5534  2.5534  2.4964  2.4964  2.3596  2.3596  2.3780  2.3780  2.2731
  2.2731  2.0913  2.0913  2.1662  2.1662

  free energy =  -0.614738413569E+02  energy without entropy=  -0.614792770608E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5725: real time    0.5725
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.8165: real time    0.8165

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2600789E-05  (-0.1804014E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5939067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8145
  3.3508  3.1325  0.8284  0.8284  0.6038  0.6038  0.8698  0.8698  0.9071  1.1590
  1.1590  1.4745  1.4745  1.1325  1.2619  1.3356  1.8553  1.8553  1.5661  1.5661
  2.7007  1.8921  1.9305  2.4882  2.4882  2.2721  2.2721  2.4810  2.4810  2.5262
  2.4801  2.3973  2.3973  2.1442  2.3074  2.2293

  free energy =  -0.614738439577E+02  energy without entropy=  -0.614792793872E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1579
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5927: real time    0.5928
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7526: real time    0.7527

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.7143108E-06  (-0.4915063E-08)
 number of electron      32.0000002 magnetization 
 augmentation part        0.5939067 magnetization 

  free energy =  -0.614738446720E+02  energy without entropy=  -0.614792800796E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0557: real time    0.0557
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1660: real time    0.1660
    STRESS:  cpu time    0.4403: real time    0.4403
    FORCOR:  cpu time    0.1627: real time    0.1627
    FORHAR:  cpu time    0.0426: real time    0.0427
    MIXING:  cpu time    0.0253: real time    0.0253
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59969

 E6    (eV) :    -0.4109
 E8    (eV) :    -0.1888
 % E8        : 31.49
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4574.25142  4876.81664 -5627.49813    58.26222     8.40135     6.24219
  Hartree  4660.21282  4733.87625 -4600.96292    16.11717     0.74748     2.30039
  E(xc)    -112.84189  -112.42741  -116.70512     0.24028     0.03163     0.01580
  Local   -9590.97266 -9934.50428  9827.28336   -69.14436    -7.74689    -7.79725
  n-local   -11.11532   -18.85734   -18.93426     0.21248    -0.40032     0.07173
  augment    -2.23748    -2.29317    -2.03696    -0.02290    -0.00646    -0.00362
  Kinetic   428.08897   449.24644   529.21639    -8.81647    -0.84638    -0.75819
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.35107    -0.48371    -0.00129     0.04971    -0.00584    -0.00498
  -------------------------------------------------------------------------------------
  Total     -45.58286     0.75576    -0.25657    -3.10187     0.17457     0.06607
  in kB    -130.33280     2.16092    -0.73361    -8.86902     0.49914     0.18891
  external pressure =      -42.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.51 kB
  total pressure  =    -42.46 kB
  Total+kin.  -129.627       2.818      -0.563      -8.388       0.773       0.467


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.07353883 eV

  energy  without entropy=      -62.07897424  energy(sigma->0) =      -62.07489768
  enthalpy is  TOTEN    =       -62.07350386 eV   P V=        0.00003497

 d Force = 0.1046387E-01[ 0.739E-03, 0.202E-01]  d Energy = 0.1054968E-01-0.858E-04
 d Force =-0.1816352E+01[-0.185E+01,-0.178E+01]  d Ewald  =-0.1816235E+01-0.117E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1560: real time    0.1560


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.073504  see above
  kinetic energy EKIN   =         0.271992
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.03 K)
  nose potential ES     =         0.014248
  nose kinetic   EPS    =         0.000340
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786924 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.0356: real time    0.0356
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0384: real time    0.0384
     LOOP+:  cpu time    9.2158: real time    9.2174


--------------------------------------- Iteration     96(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1586
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6189: real time    0.6189
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8418: real time    0.8418

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1774001E-01  (-0.9841397E-01)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5945717 magnetization 

  free energy =  -0.614915839682E+02  energy without entropy=  -0.614962820622E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7612: real time    0.7616
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0272: real time    0.0272
    --------------------------------------------
      LOOP:  cpu time    1.0059: real time    1.0062

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.2257644E-03  (-0.1703068E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5951304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8101
  3.3340  0.5343  0.6955  0.6955  0.7919  0.7919  0.7185  3.0995  1.3509  1.3509
  0.9875  1.2031  1.2031  1.1583  1.1583  1.3918  1.3918  1.3012  1.8748  1.8748
  2.9011  1.7680  1.9740  1.9740  2.6309  2.3122  2.3122  2.5279  2.5279  2.5270
  2.5270  2.3117  2.3117  2.3815  2.3815  2.3084  2.1439  2.0545

  free energy =  -0.614918097326E+02  energy without entropy=  -0.614966842911E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1603
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7648: real time    0.7648
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    1.0128: real time    1.0128

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1505863E-03  (-0.1224930E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5951735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7852
  3.3344  0.5900  0.5900  0.6348  0.6348  3.0944  0.9435  0.9435  0.8109  1.3463
  1.3463  0.9840  1.2088  1.2088  1.1062  1.1062  1.7848  1.7848  1.4105  1.4105
  1.3309  2.9209  1.9714  1.9714  2.0452  2.0452  2.6438  2.0367  2.2533  2.2533
  2.5289  2.5289  2.5153  2.5153  2.3609  2.3609  2.3740  2.3740  2.3175

  free energy =  -0.614919603189E+02  energy without entropy=  -0.614968334341E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1613: real time    0.1613
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8972: real time    0.8973
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0304: real time    0.0304
    --------------------------------------------
      LOOP:  cpu time    1.1462: real time    1.1463

 eigenvalue-minimisations  :   288
 total energy-change (2. order) :-0.1160514E-04  (-0.5242600E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5952002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7965
  0.5736  0.5736  1.1073  1.1073  0.8525  0.8525  0.8644  0.8644  3.1716  1.0911
  1.0911  1.2360  1.2360  1.5372  1.5372  3.0244  1.6938  1.6938  1.5166  1.9077
  1.9077  2.8666  2.1132  2.1132  2.1566  2.2260  2.2260  2.4063  2.4063  2.6054
  2.6054  2.3043  2.4833  2.4833  2.4407

  free energy =  -0.614919719241E+02  energy without entropy=  -0.614968448402E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1633: real time    0.1633
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5792: real time    0.5792
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0247: real time    0.0247
    --------------------------------------------
      LOOP:  cpu time    0.8252: real time    0.8253

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5422965E-05  (-0.9582675E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5952006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8134
  0.6348  0.6348  1.3847  1.3847  0.7711  0.7711  0.8983  0.8983  3.1729  3.1103
  0.9063  1.1779  1.1779  1.5290  1.5290  1.1866  1.3735  1.3735  2.1503  2.1503
  1.7433  1.7433  2.8539  2.1835  2.1835  2.1662  2.1662  2.5517  2.5517  2.4230
  2.4230  2.3286  2.3286  2.4891  2.4891  2.4438

  free energy =  -0.614919773470E+02  energy without entropy=  -0.614968483608E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1571
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5858: real time    0.5859
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0268: real time    0.0268
    --------------------------------------------
      LOOP:  cpu time    0.8282: real time    0.8282

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5734461E-05  (-0.9625307E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5952016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8138
  3.3753  3.0566  0.6120  0.6120  0.7856  0.7856  0.9045  0.9045  0.9144  0.9144
  1.3725  1.3725  1.0953  1.1943  1.1943  1.5500  1.5500  2.8921  2.1940  2.1940
  1.6721  1.6721  1.5961  1.9743  2.1895  2.1895  2.4426  2.4426  2.1802  2.1802
  2.3067  2.3067  2.5381  2.5381  2.5261  2.4744  2.4063

  free energy =  -0.614919830815E+02  energy without entropy=  -0.614968542006E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1570
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5876: real time    0.5876
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.8305: real time    0.8306

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3850197E-05  (-0.2549227E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5952007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8227
  4.0092  0.6389  0.6389  0.7527  0.7527  1.2818  1.2818  1.0689  1.0689  0.8238
  0.8890  0.8890  1.0808  1.1784  1.1784  1.5654  1.5654  3.0069  3.0069  2.1574
  2.1574  1.7117  1.7117  1.5995  2.1878  2.1878  2.1644  2.1644  2.3267  2.3267
  2.4722  2.4722  2.5227  2.5227  2.5457  2.4506  2.4506  2.4533

  free energy =  -0.614919869317E+02  energy without entropy=  -0.614968582241E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1571
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5854: real time    0.5854
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7446: real time    0.7446

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.6538680E-06  (-0.8523261E-08)
 number of electron      32.0000001 magnetization 
 augmentation part        0.5952007 magnetization 

  free energy =  -0.614919875856E+02  energy without entropy=  -0.614968591645E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0585
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1633: real time    0.1633
    STRESS:  cpu time    0.4384: real time    0.4384
    FORCOR:  cpu time    0.1655: real time    0.1655
    FORHAR:  cpu time    0.0453: real time    0.0453
    MIXING:  cpu time    0.0281: real time    0.0281
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.60019

 E6    (eV) :    -0.4112
 E8    (eV) :    -0.1890
 % E8        : 31.49
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4573.70108  4879.26491 -5627.75642    58.80190     8.14559     5.57183
  Hartree  4660.15568  4735.24615 -4600.79836    16.41527     0.70351     2.10016
  E(xc)    -112.90564  -112.46892  -116.75729     0.24424     0.03054     0.01340
  Local   -9590.23805 -9938.08959  9827.13058   -70.10830    -7.44775    -6.97798
  n-local   -11.27085   -18.81344   -18.99729     0.14340    -0.38130     0.07720
  augment    -2.24445    -2.30247    -2.04191    -0.02152    -0.00664    -0.00353
  Kinetic   429.12190   448.87015   529.59051    -8.47419    -0.85701    -0.70708
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.35595    -0.48223    -0.00134     0.05022    -0.00550    -0.00456
  -------------------------------------------------------------------------------------
  Total     -44.65393     0.60691    -0.24918    -2.94898     0.18144     0.06945
  in kB    -127.67676     1.73530    -0.71247    -8.43186     0.51878     0.19857
  external pressure =      -42.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.54 kB
  total pressure  =    -41.68 kB
  Total+kin.  -126.892       2.380      -0.526      -7.864       0.800       0.505


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.09218053 eV

  energy  without entropy=      -62.09705210  energy(sigma->0) =      -62.09339842
  enthalpy is  TOTEN    =       -62.09214555 eV   P V=        0.00003497

 d Force = 0.1859593E-01[ 0.914E-02, 0.280E-01]  d Energy = 0.1864169E-01-0.458E-04
 d Force =-0.1639741E+01[-0.168E+01,-0.160E+01]  d Ewald  =-0.1639628E+01-0.113E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1579


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.092146  see above
  kinetic energy EKIN   =         0.290496
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.92 K)
  nose potential ES     =         0.014418
  nose kinetic   EPS    =         0.000325
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786906 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.0357: real time    0.0357
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    8.3850: real time    8.3860


--------------------------------------- Iteration     97(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1597: real time    0.1597
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6243: real time    0.6244
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8492: real time    0.8492

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2656557E-01  (-0.1066180E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5955711 magnetization 

  free energy =  -0.615185524990E+02  energy without entropy=  -0.615229036670E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1551: real time    0.1551
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7425: real time    0.7427
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0273: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    0.9832: real time    0.9834

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.4043240E-04  (-0.1831392E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5961418 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8386
  3.7283  0.6596  0.6596  0.6421  0.9223  0.9223  1.1431  1.1431  1.0473  1.0473
  1.0512  1.2525  1.2525  1.4815  1.4815  1.4462  2.9269  2.1900  2.1900  1.9979
  1.9979  1.9847  1.9847  2.6343  2.6343  2.1034  2.5603  2.5603  2.5430  2.4469
  2.4469  2.2611  2.2611  2.3970  2.3502

  free energy =  -0.615185929314E+02  energy without entropy=  -0.615230497367E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1539: real time    0.1539
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7721: real time    0.7721
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    1.0069: real time    1.0069

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1785315E-03  (-0.1459014E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5961626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8022
  3.7507  0.6246  0.6246  0.5498  0.9187  0.9187  0.7875  1.1241  1.1241  1.1228
  1.1228  1.1808  1.1808  1.2470  1.4122  1.4122  1.3941  3.0253  1.9014  1.9014
  1.9579  1.9579  2.2694  2.2694  2.1032  2.5405  2.5405  2.5847  2.5550  2.5550
  2.2647  2.2647  2.4389  2.4389  2.4506  2.3625

  free energy =  -0.615187714629E+02  energy without entropy=  -0.615232294153E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1546: real time    0.1546
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8571: real time    0.8574
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0258: real time    0.0258
    --------------------------------------------
      LOOP:  cpu time    1.0950: real time    1.0953

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.3583158E-05  (-0.4848469E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5961797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7895
  3.7393  1.0209  1.0209  0.6751  0.6751  0.6221  0.6221  0.7875  1.1570  1.1570
  1.0634  1.0634  1.2457  1.2457  1.2918  1.4360  1.4360  3.0257  1.4894  2.0253
  2.0253  2.6739  2.6739  1.8903  1.9966  1.9966  2.2820  2.2820  2.5099  2.5099
  2.5585  2.5174  2.4144  2.4144  2.3580  2.1169  2.1917

  free energy =  -0.615187750460E+02  energy without entropy=  -0.615232337590E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5910: real time    0.5910
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0573: real time    0.0574
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    0.8359: real time    0.8360

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5191326E-05  (-0.1435745E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5961797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7962
  3.7393  0.6678  0.6678  0.6552  0.6552  0.9948  0.9948  0.7850  1.1477  1.1477
  1.0777  1.0777  3.1295  1.0353  1.3051  1.3051  1.2707  1.4976  1.7093  1.8916
  1.8916  1.9288  1.9288  1.9121  2.7375  2.6642  2.6642  2.1433  2.1433  2.2457
  2.2457  2.4721  2.4721  2.5423  2.3844  2.3844  2.4184  2.3205

  free energy =  -0.615187802374E+02  energy without entropy=  -0.615232377009E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1554: real time    0.1554
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5675: real time    0.5675
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0530: real time    0.0530
    MIXING:  cpu time    0.0294: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time    0.8072: real time    0.8072

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1736352E-05  (-0.5374116E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5961774 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8033
  3.7438  3.1388  0.6458  0.6458  1.1581  1.1581  0.9055  0.9055  0.6576  0.6857
  0.8048  1.0836  1.0836  1.0525  1.4018  1.4018  1.2054  1.2692  1.7535  1.7535
  1.5807  2.7829  1.8346  1.9664  1.9664  2.3488  2.3488  2.6559  2.6559  2.1868
  2.1868  2.4626  2.4626  2.5254  2.3714  2.3714  2.4227  2.4227  2.3194

  free energy =  -0.615187819737E+02  energy without entropy=  -0.615232399620E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1623
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5747: real time    0.5749
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7391: real time    0.7392

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2978704E-06  (-0.1958578E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5961774 magnetization 

  free energy =  -0.615187822716E+02  energy without entropy=  -0.615232405017E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0538: real time    0.0538
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1631: real time    0.1631
    STRESS:  cpu time    0.4476: real time    0.4476
    FORCOR:  cpu time    0.1637: real time    0.1637
    FORHAR:  cpu time    0.0434: real time    0.0434
    MIXING:  cpu time    0.0268: real time    0.0269
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.60058

 E6    (eV) :    -0.4115
 E8    (eV) :    -0.1891
 % E8        : 31.49
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4573.97502  4880.78362 -5628.07795    59.83052     7.62374     4.83306
  Hartree  4660.16586  4736.48028 -4600.70383    16.80117     0.62216     1.88382
  E(xc)    -112.95585  -112.50250  -116.79936     0.24988     0.02882     0.01093
  Local   -9590.30846 -9940.85211  9827.19798   -71.56126    -6.90492    -6.09705
  n-local   -11.43743   -18.75053   -19.02997     0.07570    -0.35486     0.07948
  augment    -2.24995    -2.30864    -2.04621    -0.02075    -0.00643    -0.00329
  Kinetic   430.04423   448.51068   529.83751    -8.17982    -0.84543    -0.63917
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.36254    -0.48150    -0.00138     0.05084    -0.00507    -0.00409
  -------------------------------------------------------------------------------------
  Total     -43.74676     0.26164    -0.24086    -2.75372     0.15801     0.06368
  in kB    -125.08294     0.74811    -0.68867    -7.87356     0.45180     0.18207
  external pressure =      -41.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.58 kB
  total pressure  =    -41.09 kB
  Total+kin.  -124.213       1.417      -0.481      -7.286       0.705       0.504


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.11935799 eV

  energy  without entropy=      -62.12381622  energy(sigma->0) =      -62.12047255
  enthalpy is  TOTEN    =       -62.11932302 eV   P V=        0.00003497

 d Force = 0.2712511E-01[ 0.173E-01, 0.370E-01]  d Energy = 0.2717746E-01-0.524E-04
 d Force =-0.1471276E+01[-0.151E+01,-0.143E+01]  d Ewald  =-0.1471123E+01-0.152E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1600


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.119323  see above
  kinetic energy EKIN   =         0.317309
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.85 K)
  nose potential ES     =         0.014586
  nose kinetic   EPS    =         0.000322
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787106 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.0360: real time    0.0360
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0367: real time    0.0368
     LOOP+:  cpu time    7.4675: real time    7.4685


--------------------------------------- Iteration     98(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1641: real time    0.1642
    SETDIJ:  cpu time    0.0037: real time    0.0037
     EDDAV:  cpu time    0.6299: real time    0.6299
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8600: real time    0.8601

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3246866E-01  (-0.1190090E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5963084 magnetization 

  free energy =  -0.615512506373E+02  energy without entropy=  -0.615555703185E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1544: real time    0.1544
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7362: real time    0.7362
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0258: real time    0.0257
    --------------------------------------------
      LOOP:  cpu time    0.9745: real time    0.9745

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.1047351E-03  (-0.2126967E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5969056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8233
  3.5495  0.7253  0.7253  0.6106  0.7345  0.7345  1.2201  1.2201  0.9860  0.9860
  1.0800  1.0800  1.3710  1.3710  1.2669  1.8717  1.8717  2.9942  1.6148  1.8250
  1.9474  1.9474  2.1238  2.1238  2.6055  2.6055  2.6223  2.6223  2.3037  2.3037
  2.4011  2.4011  2.4788  2.4788  2.4181  2.4181

  free energy =  -0.615511459023E+02  energy without entropy=  -0.615555073478E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1567
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8087: real time    0.8087
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0331: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time    1.0563: real time    1.0564

 eigenvalue-minimisations  :   250
 total energy-change (2. order) :-0.1665744E-03  (-0.1798345E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5969398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7940
  3.5556  3.0690  0.7328  0.7328  0.6476  0.6476  0.6192  0.7164  1.4321  1.4321
  1.1084  1.1084  0.9731  0.9731  1.1801  1.1801  1.2559  1.9159  1.9159  1.5139
  1.9934  1.9934  1.9254  2.0478  2.0478  2.6345  2.6345  2.6530  2.3045  2.3045
  2.5551  2.4051  2.4051  2.4390  2.4390  2.4426  2.4426

  free energy =  -0.615513124767E+02  energy without entropy=  -0.615556770422E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1993: real time    0.1994
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.8247: real time    0.8252
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.1129: real time    1.1134

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1315778E-04  (-0.4967146E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5969372 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7873
  3.5753  3.1090  0.7119  0.7119  0.5273  1.2125  1.2125  0.7395  0.7395  0.6450
  0.7479  1.0067  1.3791  1.3791  1.1698  1.1698  1.1592  1.1592  1.9404  1.9404
  1.9404  1.9404  2.1910  2.1910  1.8242  1.9157  2.6279  2.6279  2.6493  2.2713
  2.2713  2.4677  2.4677  2.4250  2.4250  2.5547  2.4537  2.4363

  free energy =  -0.615513256345E+02  energy without entropy=  -0.615556916542E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1582: real time    0.1582
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5857: real time    0.5858
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0559
    MIXING:  cpu time    0.0296: real time    0.0296
    --------------------------------------------
      LOOP:  cpu time    0.8314: real time    0.8315

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1009264E-04  (-0.1192613E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5969359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8010
  3.5798  0.8577  0.8577  0.7256  0.7256  0.5690  0.6719  0.7763  0.7763  1.1740
  1.1740  1.1151  1.1151  1.0219  3.0599  1.2639  1.5531  1.5531  1.9343  1.9343
  1.5772  1.8676  1.8676  2.1889  2.1889  1.9273  2.6130  2.6130  2.7093  2.6564
  2.2647  2.2647  2.3641  2.3641  2.4524  2.4524  2.5528  2.4219  2.4532

  free energy =  -0.615513357271E+02  energy without entropy=  -0.615557019088E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1550: real time    0.1551
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6288: real time    0.6291
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.8691: real time    0.8694

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.9438161E-05  (-0.2064811E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5969294 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7879
  0.4205  3.2452  0.9886  0.9886  0.6929  0.6929  0.7952  1.2476  1.2476  1.0590
  1.0590  1.0804  1.2242  1.2242  1.6051  1.6051  1.8730  1.8730  1.6008  2.2469
  2.2469  1.8833  2.7458  2.7458  2.2345  2.2345  2.1631  2.1631  2.2313  2.6834
  2.5787  2.5787  2.4502  2.4502  2.4164

  free energy =  -0.615513451653E+02  energy without entropy=  -0.615557122206E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1564: real time    0.1564
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5919: real time    0.5919
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7503: real time    0.7503

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.3930450E-06  (-0.4938484E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5969294 magnetization 

  free energy =  -0.615513447722E+02  energy without entropy=  -0.615557112567E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1622: real time    0.1622
    STRESS:  cpu time    0.4394: real time    0.4394
    FORCOR:  cpu time    0.1716: real time    0.1716
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0244: real time    0.0244
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.60084

 E6    (eV) :    -0.4117
 E8    (eV) :    -0.1892
 % E8        : 31.48
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4575.06419  4881.40014 -5628.44599    61.35760     6.86975     4.04122
  Hartree  4660.25051  4737.56600 -4600.65125    17.26506     0.50638     1.65458
  E(xc)    -112.99418  -112.52984  -116.83279     0.25699     0.02652     0.00843
  Local   -9591.17275 -9942.78273  9827.42204   -73.47834    -6.14513    -5.17071
  n-local   -11.61390   -18.67528   -19.04312     0.01160    -0.32184     0.07843
  augment    -2.25460    -2.31229    -2.05003    -0.02080    -0.00591    -0.00289
  Kinetic   430.84242   448.19031   529.99014    -7.93870    -0.81413    -0.55611
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.37059    -0.48150    -0.00142     0.05152    -0.00458    -0.00358
  -------------------------------------------------------------------------------------
  Total     -42.86655    -0.24284    -0.23006    -2.49507     0.11106     0.04937
  in kB    -122.56619    -0.69434    -0.65781    -7.13404     0.31755     0.14117
  external pressure =      -41.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.64 kB
  total pressure  =    -40.67 kB
  Total+kin.  -121.611       0.036      -0.423      -6.596       0.514       0.468


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.15218289 eV

  energy  without entropy=      -62.15654937  energy(sigma->0) =      -62.15327451
  enthalpy is  TOTEN    =       -62.15214791 eV   P V=        0.00003497

 d Force = 0.3276395E-01[ 0.216E-01, 0.439E-01]  d Energy = 0.3282490E-01-0.609E-04
 d Force =-0.1337859E+01[-0.139E+01,-0.129E+01]  d Ewald  =-0.1337657E+01-0.202E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1566: real time    0.1566


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.152148  see above
  kinetic energy EKIN   =         0.349560
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.04 K)
  nose potential ES     =         0.014756
  nose kinetic   EPS    =         0.000336
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787496 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    7.6008: real time    7.6020


--------------------------------------- Iteration     99(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1570
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6266: real time    0.6266
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8483: real time    0.8484

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3252528E-01  (-0.1335546E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5968995 magnetization 

  free energy =  -0.615838704406E+02  energy without entropy=  -0.615884295086E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7624: real time    0.7626
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0259: real time    0.0259
    --------------------------------------------
      LOOP:  cpu time    1.0039: real time    1.0042

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.2565230E-03  (-0.2497518E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5975566 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7613
  3.2825  1.6346  1.6346  0.4725  0.7609  0.7609  0.6295  0.6295  1.1030  1.1030
  0.8814  0.8814  0.8154  1.3932  1.3932  1.2489  1.2489  1.8620  1.8620  1.7439
  1.7439  2.2207  2.2207  2.7319  2.7319  2.6000  2.6000  2.6240  2.3283  2.3283
  2.4625  2.4625  2.3930  2.1704  2.1704  2.2391  1.7997

  free energy =  -0.615836139176E+02  energy without entropy=  -0.615881803030E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1583
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7792: real time    0.7793
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0293: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    1.0253: real time    1.0254

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.2004379E-03  (-0.2098441E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5975784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7399
  3.3309  1.6386  1.6386  0.4846  0.5981  0.7818  0.7818  0.7089  0.7089  0.7972
  0.8870  0.8870  1.0766  1.0766  1.3922  1.3922  1.2664  1.2664  1.8805  1.8805
  2.1875  2.1875  1.7497  1.8171  1.8171  2.7322  2.7322  2.6333  2.6333  2.3298
  2.3298  2.1687  2.1687  2.5976  2.2801  2.4627  2.4073  2.4073

  free energy =  -0.615838143555E+02  energy without entropy=  -0.615883818286E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1579
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8440: real time    0.8440
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    1.0881: real time    1.0882

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.2685201E-04  (-0.6660638E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5975811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7309
  3.3446  0.4460  0.4827  0.6000  0.8069  0.8069  0.8684  0.8684  1.2783  1.2783
  0.8236  0.8994  0.8994  1.6838  1.6838  1.3718  1.3718  1.2959  1.2959  1.6396
  1.8784  1.8784  2.2035  2.2035  1.7942  1.7942  2.7270  2.7270  2.3313  2.3313
  2.6163  2.6163  2.6364  2.2420  2.2420  2.4676  2.3306  2.3306  2.4090

  free energy =  -0.615838412075E+02  energy without entropy=  -0.615884091993E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1550: real time    0.1550
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5893: real time    0.5893
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.8301: real time    0.8301

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.7178608E-05  (-0.1109794E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5975790 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7808
  3.3844  1.9968  1.9968  0.4635  0.6235  0.6235  0.9410  0.9410  0.6699  0.7623
  0.7623  0.9964  1.1727  1.1727  1.5139  1.5139  1.5275  1.6852  1.6852  1.7684
  2.2567  2.2567  2.5024  2.5024  2.7667  2.0162  2.1157  2.1157  2.7104  2.6291
  2.5403  2.5403  2.4315  2.4315  2.3101

  free energy =  -0.615838483861E+02  energy without entropy=  -0.615884164344E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1556: real time    0.1556
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5844: real time    0.5844
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0568: real time    0.0568
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    0.8254: real time    0.8254

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.2070444E-05  (-0.1261040E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5975752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7757
  3.3840  2.0093  2.0093  0.4444  0.8107  0.8107  0.5787  0.6635  1.0113  1.0113
  0.7406  0.7936  0.9646  1.2290  1.2290  1.5722  1.5722  1.7447  1.7447  1.7248
  1.7248  2.1240  2.1240  2.4821  2.4821  2.1748  2.1748  2.7646  2.7100  2.1860
  2.6203  2.5505  2.5505  2.3104  2.4767  2.4205

  free energy =  -0.615838463157E+02  energy without entropy=  -0.615884146841E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1638: real time    0.1639
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5807: real time    0.5807
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0269: real time    0.0269
    --------------------------------------------
      LOOP:  cpu time    0.8298: real time    0.8298

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1916192E-05  (-0.4361913E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5975760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7702
  3.3717  0.4336  0.6960  0.6960  1.9745  1.9745  0.6941  0.6941  1.0678  1.0678
  0.7402  0.8164  0.8694  0.8694  1.2187  1.2187  1.9723  1.9723  1.5642  1.5642
  1.8556  1.8556  2.1736  2.1736  2.0874  2.4493  2.4493  2.2606  2.2606  2.7471
  2.7094  2.6527  2.5985  2.5477  2.3164  2.4428  2.4428

  free energy =  -0.615838482319E+02  energy without entropy=  -0.615884159639E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1608
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5818: real time    0.5818
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.8286: real time    0.8286

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3207780E-05  (-0.1591921E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5975760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7864
  3.5913  0.4375  0.4375  1.9699  1.9699  0.8480  0.8480  0.7254  0.7254  0.7388
  0.8726  0.8726  1.0584  1.0584  1.0070  1.4423  1.4423  1.4761  1.4761  2.1289
  2.1289  1.8565  1.8565  2.8016  2.8016  2.1545  2.1545  2.6389  2.6389  2.4206
  2.4206  2.2973  2.2973  2.6051  2.5484  2.4623  2.3066  2.3668

  free energy =  -0.615838514396E+02  energy without entropy=  -0.615884190379E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1602: real time    0.1602
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5971: real time    0.5971
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0556
    MIXING:  cpu time    0.0285: real time    0.0285
    --------------------------------------------
      LOOP:  cpu time    0.8434: real time    0.8435

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2646711E-05  (-0.6499468E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5975761 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7937
  3.8968  1.8693  1.8693  0.4539  0.7438  0.7438  0.5872  0.5872  0.7696  0.8412
  0.8412  0.9367  0.9367  2.0777  2.0777  1.1216  1.1216  1.2885  1.2885  1.4857
  1.4857  2.9754  1.7343  1.8593  2.7689  2.4919  2.4919  2.2030  2.2030  2.1913
  2.1913  2.2194  2.6594  2.5798  2.5798  2.5596  2.4202  2.4202  2.3837

  free energy =  -0.615838540864E+02  energy without entropy=  -0.615884218436E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1638: real time    0.1638
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6177: real time    0.6177
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0273: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    0.8669: real time    0.8670

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2000718E-05  (-0.6442039E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5975759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8550
  3.9699  0.8439  0.8439  0.5613  0.5613  2.0386  2.0386  0.7550  0.9927  0.9927
  0.8583  0.8849  1.2384  1.2384  1.2481  1.5475  1.9219  1.9219  1.7435  2.1870
  2.1870  1.8872  2.7538  2.7538  2.2476  2.2476  2.1601  2.7205  2.6104  2.6104
  2.4002  2.4670  2.4670  2.5145  2.5086

  free energy =  -0.615838560871E+02  energy without entropy=  -0.615884238958E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1619
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5949: real time    0.5950
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.8405: real time    0.8406

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1974847E-05  (-0.3013020E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5975759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8700
  4.1656  1.9405  1.9405  0.8481  0.8481  0.5519  0.5519  1.0684  1.0684  0.7569
  1.0452  1.0452  0.8750  0.8599  3.2284  1.1784  1.9389  1.9389  1.6763  1.7578
  1.7578  2.1934  2.1934  2.0332  2.7798  2.2465  2.2465  2.7152  2.6125  2.6125
  2.3753  2.3753  2.4407  2.4407  2.5060  2.5060

  free energy =  -0.615838580619E+02  energy without entropy=  -0.615884257806E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1583
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5788: real time    0.5788
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7391: real time    0.7392

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.7110275E-06  (-0.1846933E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5975759 magnetization 

  free energy =  -0.615838587729E+02  energy without entropy=  -0.615884264994E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1648: real time    0.1648
    STRESS:  cpu time    0.4382: real time    0.4382
    FORCOR:  cpu time    0.1628: real time    0.1628
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0254: real time    0.0254
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.60099

 E6    (eV) :    -0.4118
 E8    (eV) :    -0.1892
 % E8        : 31.48
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4576.91588  4881.20157 -5628.84052    63.35872     5.93528     3.21480
  Hartree  4660.41645  4738.49867 -4600.60624    17.79065     0.36200     1.41504
  E(xc)    -113.02387  -112.55380  -116.86023     0.26522     0.02373     0.00595
  Local   -9592.78172 -9943.91435  9827.72072   -75.80463    -5.21177    -4.21420
  n-local   -11.79905   -18.59506   -19.04950    -0.04827    -0.28360     0.07462
  augment    -2.25917    -2.31449    -2.05364    -0.02186    -0.00518    -0.00237
  Kinetic   431.51921   447.92761   530.08991    -7.74615    -0.76574    -0.46206
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.37976    -0.48213    -0.00146     0.05216    -0.00404    -0.00304
  -------------------------------------------------------------------------------------
  Total     -42.00969    -0.84964    -0.21860    -2.15416     0.05068     0.02873
  in kB    -120.11621    -2.42932    -0.62503    -6.15928     0.14491     0.08214
  external pressure =      -41.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.70 kB
  total pressure  =    -40.35 kB
  Total+kin.  -119.084      -1.617      -0.358      -5.736       0.265       0.404


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.18484576 eV

  energy  without entropy=      -62.18941348  energy(sigma->0) =      -62.18598769
  enthalpy is  TOTEN    =       -62.18481078 eV   P V=        0.00003497

 d Force = 0.3260975E-01[ 0.196E-01, 0.456E-01]  d Energy = 0.3266287E-01-0.531E-04
 d Force =-0.1258783E+01[-0.131E+01,-0.120E+01]  d Ewald  =-0.1258569E+01-0.214E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1691: real time    0.1691


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.184811  see above
  kinetic energy EKIN   =         0.381610
  kin. lattice  EKIN_LAT=         0.000000  (temperature  369.03 K)
  nose potential ES     =         0.014931
  nose kinetic   EPS    =         0.000370
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787900 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.0358: real time    0.0358
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0376: real time    0.0376
     LOOP+:  cpu time   11.7242: real time   11.7249


--------------------------------------- Iteration    100(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1574
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6181: real time    0.6181
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.8405: real time    0.8405

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2656676E-01  (-0.1471820E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5975281 magnetization 

  free energy =  -0.616104248220E+02  energy without entropy=  -0.616152829916E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1714: real time    0.1714
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7515: real time    0.7515
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0521: real time    0.0613
    MIXING:  cpu time    0.0338: real time    0.0338
    --------------------------------------------
      LOOP:  cpu time    1.0107: real time    1.0200

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.4039130E-03  (-0.2824654E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5982239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8537
  4.5684  3.4756  0.3314  0.8830  0.8830  1.9231  1.9231  0.6843  0.6843  0.9069
  0.9069  0.7528  0.8366  1.0568  1.0568  1.0706  1.2873  1.2873  1.5361  1.8963
  1.8963  1.8048  2.3143  2.3143  2.1626  2.1626  2.1226  2.7341  2.7341  2.5957
  2.5957  2.2708  2.2708  2.6296  2.4390  2.4390  2.5015  2.5015

  free energy =  -0.616100209090E+02  energy without entropy=  -0.616148642379E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1652: real time    0.1653
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7701: real time    0.7702
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0574: real time    0.0574
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    1.0239: real time    1.0241

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.2415001E-03  (-0.2369598E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5982379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8337
  4.6631  3.4793  0.3421  0.9032  0.9032  1.9264  1.9264  0.7378  0.7378  0.6732
  0.7647  0.8906  0.8906  0.8669  1.0659  1.0659  1.0689  1.2886  1.2886  1.5626
  1.8936  1.8936  1.7952  2.8053  2.3551  2.3551  2.5961  2.5961  2.6439  2.6439
  2.5020  2.5020  2.4182  2.4182  2.3052  2.3052  2.1533  2.1533  2.1309

  free energy =  -0.616102624091E+02  energy without entropy=  -0.616151074421E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1656: real time    0.1656
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8328: real time    0.8328
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0574: real time    0.0574
    MIXING:  cpu time    0.0282: real time    0.0282
    --------------------------------------------
      LOOP:  cpu time    1.0860: real time    1.0861

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.2509085E-04  (-0.7899592E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5982536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8649
  4.2399  0.3344  0.9705  0.9705  1.7452  1.7452  0.6330  0.8095  0.8095  0.9290
  0.9290  1.1378  1.1378  1.1467  1.3781  1.8846  1.8846  2.8984  1.7078  2.6284
  2.6284  2.1761  2.1761  2.6516  2.5995  2.4727  2.4727  2.5615  2.4883  2.3722
  2.3722  2.0972  2.0972  2.1609  2.0234

  free energy =  -0.616102874999E+02  energy without entropy=  -0.616151323537E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1609: real time    0.1609
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6654: real time    0.6655
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0577: real time    0.0577
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    0.9124: real time    0.9125

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.7112975E-05  (-0.1274828E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5982545 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8660
  4.3037  0.3363  1.0883  1.0883  1.7588  1.7588  0.6586  0.7303  1.0720  1.0720
  0.8905  1.0438  1.0438  1.0066  1.3738  1.5525  1.5525  2.8949  1.7894  2.0459
  2.0459  2.6175  2.6175  2.2313  2.2313  2.0969  2.0969  2.6715  2.6030  2.6030
  2.4641  2.4641  2.4879  2.2614  2.2614  2.3610

  free energy =  -0.616102946129E+02  energy without entropy=  -0.616151393030E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1622: real time    0.1622
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5795: real time    0.5795
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.8262: real time    0.8262

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.1041669E-05  (-0.2664308E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5982536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8730
  4.5521  0.3239  1.0190  1.0190  1.7679  1.7679  0.6562  0.7338  0.9788  0.9788
  0.9463  0.9463  1.1954  1.1954  1.1191  1.3738  1.5665  2.8855  1.9087  1.9087
  2.0827  2.0827  2.5842  2.5842  2.2276  2.2276  2.0345  2.6746  2.6110  2.6110
  2.4891  2.4891  2.2121  2.2121  2.5171  2.4096  2.4096

  free energy =  -0.616102935712E+02  energy without entropy=  -0.616151387490E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1624: real time    0.1625
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5819: real time    0.5819
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.8305: real time    0.8305

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1194849E-05  (-0.1329572E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5982538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8709
  4.6737  0.2949  1.0923  1.0923  1.7980  1.7980  0.6359  0.7417  0.9894  0.9894
  0.9325  0.9325  0.9655  0.9655  1.1043  1.3599  2.8958  1.5572  1.7521  1.7521
  2.7861  2.0599  2.0599  1.9685  2.5795  2.5795  2.2825  2.2825  2.0878  2.6430
  2.5566  2.5566  2.4669  2.4669  2.4149  2.4149  2.2826  2.2826

  free energy =  -0.616102947661E+02  energy without entropy=  -0.616151399378E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1597: real time    0.1597
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5842: real time    0.5843
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0295: real time    0.0295
    --------------------------------------------
      LOOP:  cpu time    0.8317: real time    0.8318

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1205085E-05  (-0.7043075E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5982541 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8738
  4.6729  0.3308  1.7265  1.7265  1.2014  1.2014  0.9465  0.9465  0.6976  0.7466
  0.8268  0.9563  0.9563  0.9679  0.9679  3.0823  1.3068  1.5863  1.5863  1.5598
  2.7061  2.7061  2.0414  2.0414  1.9163  2.2518  2.2518  2.6053  2.6053  2.6291
  2.6291  2.4735  2.4735  2.1369  2.1716  2.2332  2.4054  2.4054  2.4018

  free energy =  -0.616102959712E+02  energy without entropy=  -0.616151412080E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6007: real time    0.6009
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7620: real time    0.7622

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.9200671E-06  (-0.4194933E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5982541 magnetization 

  free energy =  -0.616102968912E+02  energy without entropy=  -0.616151420975E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0555: real time    0.0555
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1624: real time    0.1624
    STRESS:  cpu time    0.4380: real time    0.4380
    FORCOR:  cpu time    0.1677: real time    0.1677
    FORHAR:  cpu time    0.0428: real time    0.0428
    MIXING:  cpu time    0.0286: real time    0.0286
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.60104

 E6    (eV) :    -0.4118
 E8    (eV) :    -0.1892
 % E8        : 31.48
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4579.43327  4880.32067 -5629.23988    65.77561     4.88156     2.37329
  Hartree  4660.66337  4739.28236 -4600.53303    18.35978     0.19724     1.16709
  E(xc)    -113.04848  -112.57729  -116.88466     0.27417     0.02058     0.00350
  Local   -9595.03945 -9944.32205  9828.00517   -78.46183    -4.15976    -3.24193
  n-local   -11.99151   -18.51802   -19.06378    -0.10415    -0.24201     0.06885
  augment    -2.26436    -2.31636    -2.05735    -0.02408    -0.00437    -0.00178
  Kinetic   432.08733   447.73577   530.18591    -7.59289    -0.70209    -0.36213
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.38970    -0.48327    -0.00149     0.05264    -0.00348    -0.00249
  -------------------------------------------------------------------------------------
  Total     -41.16717    -1.49583    -0.20676    -1.72074    -0.01234     0.00440
  in kB    -117.70724    -4.27694    -0.59119    -4.92003    -0.03528     0.01259
  external pressure =      -40.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.76 kB
  total pressure  =    -40.10 kB
  Total+kin.  -116.613      -3.390      -0.289      -4.660      -0.002       0.324


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.21133683 eV

  energy  without entropy=      -62.21618203  energy(sigma->0) =      -62.21254813
  enthalpy is  TOTEN    =       -62.21130185 eV   P V=        0.00003497

 d Force = 0.2646777E-01[ 0.121E-01, 0.408E-01]  d Energy = 0.2649107E-01-0.233E-04
 d Force =-0.1237303E+01[-0.130E+01,-0.118E+01]  d Ewald  =-0.1237130E+01-0.173E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.211302  see above
  kinetic energy EKIN   =         0.407660
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.22 K)
  nose potential ES     =         0.015117
  nose kinetic   EPS    =         0.000423
  ---------------------------------------------------
  total energy   ETOTAL =       -61.788102 eV

  maximum distance moved by ions :      0.34E-02


 mean value of Nose-termostat <S>:     0.023 mean value of <T> :   295.488
 mean temperature <T/S>/<1/S>  :   293.837

    WAVPRE:  cpu time    0.0345: real time    0.0345
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    9.2684: real time    9.2784


--------------------------------------- Iteration    101(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6366: real time    0.6373
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8599: real time    0.8607

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1755691E-01  (-0.1573021E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5983369 magnetization 

  free energy =  -0.616278528829E+02  energy without entropy=  -0.616328245922E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1616
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7752: real time    0.7754
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    1.0185: real time    1.0189

 eigenvalue-minimisations  :   240
 total energy-change (2. order) : 0.5013070E-03  (-0.3005143E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5990741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8954
  4.5122  3.1590  0.4859  0.4859  0.7263  0.7263  1.0159  1.0159  0.8493  0.9754
  1.3249  1.3249  1.2436  1.6241  1.6241  1.5014  1.7848  1.7848  1.6628  2.1595
  2.1595  2.4947  2.4947  2.6623  2.6623  2.1563  2.1563  2.0265  2.5974  2.4286
  2.4286  2.4891  2.4236  2.4236  2.3440  2.2989

  free energy =  -0.616273515758E+02  energy without entropy=  -0.616322904601E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1597: real time    0.1597
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7511: real time    0.7512
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    0.9937: real time    0.9938

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.2425270E-03  (-0.2349464E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5990750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8701
  4.5030  0.4551  0.9810  0.9810  0.6355  0.6355  0.7874  0.7874  0.8188  1.0145
  1.3895  1.3895  1.2085  3.0621  1.4996  1.4996  1.7239  1.7239  1.7333  1.7333
  2.2265  2.2265  2.4964  2.4964  2.6988  2.6480  2.6480  2.0082  2.1393  2.1393
  2.4331  2.4331  2.4735  2.4514  2.4514  2.3621  2.2996

  free energy =  -0.616275941028E+02  energy without entropy=  -0.616325322812E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1630: real time    0.1630
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8620: real time    0.8620
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0282: real time    0.0282
    --------------------------------------------
      LOOP:  cpu time    1.1107: real time    1.1107

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.2412693E-04  (-0.7657671E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5990983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8634
  4.5521  3.1570  0.4638  0.4638  0.9516  0.9516  1.0756  1.0756  0.7013  0.7013
  0.7999  1.0243  1.4467  1.4467  1.3110  1.3110  1.2422  1.7910  1.7910  1.8188
  1.8188  2.7957  2.2346  2.2346  2.5035  2.5035  2.6493  2.6493  2.1288  2.1288
  2.0953  2.4792  2.4792  2.4928  2.4928  2.3286  2.3286  2.3875

  free energy =  -0.616276182297E+02  energy without entropy=  -0.616325556551E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1571
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6480: real time    0.6480
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.8915: real time    0.8916

 eigenvalue-minimisations  :   178
 total energy-change (2. order) :-0.1523914E-04  (-0.1368060E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5990974 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8686
  4.5751  3.3206  0.4198  1.0339  1.0339  0.6918  0.6918  0.6420  0.7339  0.7339
  1.5304  1.5304  1.0252  1.1532  1.1532  1.3990  1.3990  1.5283  1.5283  1.9197
  1.9197  2.3959  2.3959  2.7217  2.7217  1.9376  2.1908  2.1908  2.0921  2.1576
  2.1576  2.5283  2.5283  2.6042  2.4345  2.4345  2.5021  2.5021  2.4184

  free energy =  -0.616276334689E+02  energy without entropy=  -0.616325706356E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1569
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5862: real time    0.5866
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    0.8316: real time    0.8320

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1222370E-05  (-0.4731801E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5990975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9049
  4.0475  3.3110  0.4172  0.7490  0.7490  0.6474  1.5676  1.5676  0.9319  0.9319
  0.8836  1.2766  1.2766  1.1307  1.6535  1.6535  1.8633  1.8633  2.1641  2.1641
  1.8588  2.3191  2.3191  2.6431  2.6431  2.6033  2.5443  2.5443  2.4420  2.4420
  2.4651  2.3377  2.2578  2.2578  2.1461

  free energy =  -0.616276346913E+02  energy without entropy=  -0.616325723189E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1569
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5826: real time    0.5828
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7415: real time    0.7417

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.9900737E-06  (-0.1361543E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5990975 magnetization 

  free energy =  -0.616276356813E+02  energy without entropy=  -0.616325732980E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0553: real time    0.0553
    FORLOC:  cpu time    0.0121: real time    0.0121
    FORNL :  cpu time    0.1663: real time    0.1663
    STRESS:  cpu time    0.4411: real time    0.4411
    FORCOR:  cpu time    0.1639: real time    0.1639
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0247: real time    0.0247
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.60102

 E6    (eV) :    -0.4119
 E8    (eV) :    -0.1892
 % E8        : 31.48
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4582.47935  4878.91666 -5629.62216    68.51842     3.77097     1.53513
  Hartree  4660.97985  4739.92684 -4600.39841    18.95237     0.02185     0.91218
  E(xc)    -113.07148  -112.60288  -116.90880     0.28344     0.01720     0.00113
  Local   -9597.80424 -9944.11160  9828.18708   -81.35189    -3.04868    -2.26657
  n-local   -12.18947   -18.45286   -19.10175    -0.15722    -0.19910     0.06197
  augment    -2.27069    -2.31904    -2.06139    -0.02741    -0.00357    -0.00118
  Kinetic   432.56055   447.61507   530.32974    -7.46556    -0.62490    -0.26102
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.39998    -0.48483    -0.00151     0.05282    -0.00292    -0.00193
  -------------------------------------------------------------------------------------
  Total     -40.33376    -2.13029    -0.19486    -1.19501    -0.06916    -0.02029
  in kB    -115.32430    -6.09103    -0.55714    -3.41684    -0.19774    -0.05803
  external pressure =      -40.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.80 kB
  total pressure  =    -39.86 kB
  Total+kin.  -114.186      -5.160      -0.219      -3.353      -0.249       0.242


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.22865885 eV

  energy  without entropy=      -62.23359647  energy(sigma->0) =      -62.22989325
  enthalpy is  TOTEN    =       -62.22862387 eV   P V=        0.00003497

 d Force = 0.1733667E-01[ 0.282E-02, 0.319E-01]  d Energy = 0.1732202E-01 0.146E-04
 d Force =-0.1259909E+01[-0.132E+01,-0.120E+01]  d Ewald  =-0.1259803E+01-0.106E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1554: real time    0.1554


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.228624  see above
  kinetic energy EKIN   =         0.424803
  kin. lattice  EKIN_LAT=         0.000000  (temperature  410.80 K)
  nose potential ES     =         0.015317
  nose kinetic   EPS    =         0.000495
  ---------------------------------------------------
  total energy   ETOTAL =       -61.788010 eV

  maximum distance moved by ions :      0.36E-02

    WAVPRE:  cpu time    0.0356: real time    0.0356
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0380: real time    0.0380
     LOOP+:  cpu time    7.5902: real time    7.5922


--------------------------------------- Iteration    102(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1791: real time    0.1791
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6099: real time    0.6099
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8515: real time    0.8516

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.9870926E-02  (-0.1632797E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.5994635 magnetization 

  free energy =  -0.616375056170E+02  energy without entropy=  -0.616424409228E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1582: real time    0.1582
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7721: real time    0.7722
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    1.0130: real time    1.0131

 eigenvalue-minimisations  :   240
 total energy-change (2. order) : 0.5074160E-03  (-0.3003873E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6001925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8812
  4.1996  3.4615  0.4125  0.6882  0.6882  0.6363  1.4470  1.4470  0.7981  0.9103
  0.9103  1.1210  1.1210  1.1212  1.1212  1.4986  1.8319  1.8319  2.1440  2.1440
  1.9068  1.9068  2.6941  2.6941  2.3440  2.3440  2.5140  2.5140  2.6277  2.0846
  2.0846  2.4503  2.4503  2.2438  2.3131  2.4683  2.4281

  free energy =  -0.616369982010E+02  energy without entropy=  -0.616418756848E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1624: real time    0.1624
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7429: real time    0.7429
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0282: real time    0.0282
    --------------------------------------------
      LOOP:  cpu time    0.9895: real time    0.9895

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.2330271E-03  (-0.2302714E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6001989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8571
  4.2584  3.4627  0.3602  0.7383  0.7383  0.6017  1.4221  1.4221  0.8053  0.9379
  0.9379  0.9475  0.9475  1.1610  1.1610  1.1212  1.4991  1.7651  1.7651  2.1891
  2.1891  1.9519  1.9519  1.9456  2.2834  2.2834  2.6786  2.6786  2.5456  2.5456
  2.6277  2.4502  2.4502  2.4610  2.4610  2.2509  2.2509  2.3239

  free energy =  -0.616372312282E+02  energy without entropy=  -0.616421020644E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1615: real time    0.1615
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8399: real time    0.8399
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    1.0863: real time    1.0863

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.2096096E-04  (-0.6778639E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6002236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8357
  4.3229  3.4614  0.3547  0.7515  0.7515  1.5064  1.5064  1.1423  1.1423  0.6721
  0.6721  0.9276  0.9276  0.8690  0.8690  1.0348  1.1594  1.4970  1.7619  1.7619
  2.2541  2.2541  2.7281  2.7281  1.8760  1.9814  1.9814  2.2669  2.2669  2.5963
  2.5357  2.5357  2.3842  2.3842  2.1847  2.3187  2.3187  2.4531  2.4531

  free energy =  -0.616372521891E+02  energy without entropy=  -0.616421251418E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1634: real time    0.1634
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6235: real time    0.6235
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7889: real time    0.7889

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.9079372E-06  (-0.1142455E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6002236 magnetization 

  free energy =  -0.616372530971E+02  energy without entropy=  -0.616421269698E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0527: real time    0.0527
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1639: real time    0.1639
    STRESS:  cpu time    0.4485: real time    0.4485
    FORCOR:  cpu time    0.1626: real time    0.1626
    FORHAR:  cpu time    0.0428: real time    0.0428
    MIXING:  cpu time    0.0273: real time    0.0273
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.60097

 E6    (eV) :    -0.4118
 E8    (eV) :    -0.1891
 % E8        : 31.47
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4585.88495  4877.15952 -5629.96652    71.46987     2.66056     0.71591
  Hartree  4661.34081  4740.44264 -4600.17333    19.54658    -0.15430     0.65176
  E(xc)    -113.09543  -112.63220  -116.93446     0.29264     0.01373    -0.00118
  Local   -9600.89353 -9943.40785  9828.18549   -84.35823    -1.93519    -1.29935
  n-local   -12.39051   -18.40920   -19.17947    -0.20922    -0.15673     0.05458
  augment    -2.27865    -2.32333    -2.06587    -0.03155    -0.00281    -0.00062
  Kinetic   432.94658   447.55412   530.57052    -7.34908    -0.53634    -0.16192
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.41022    -0.48668    -0.00153     0.05262    -0.00236    -0.00137
  -------------------------------------------------------------------------------------
  Total     -39.51365    -2.72063    -0.18281    -0.58636    -0.11344    -0.04218
  in kB    -112.97942    -7.77897    -0.52269    -1.67655    -0.32435    -0.12061
  external pressure =      -40.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.83 kB
  total pressure  =    -39.60 kB
  Total+kin.  -111.815      -6.836      -0.149      -1.822      -0.447       0.171


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.23821978 eV

  energy  without entropy=      -62.24309365  energy(sigma->0) =      -62.23943825
  enthalpy is  TOTEN    =       -62.23818481 eV   P V=        0.00003497

 d Force = 0.9581823E-02[-0.397E-02, 0.231E-01]  d Energy = 0.9560931E-02 0.209E-04
 d Force =-0.1304152E+01[-0.136E+01,-0.125E+01]  d Ewald  =-0.1304107E+01-0.455E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1578


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.238185  see above
  kinetic energy EKIN   =         0.434363
  kin. lattice  EKIN_LAT=         0.000000  (temperature  420.05 K)
  nose potential ES     =         0.015533
  nose kinetic   EPS    =         0.000581
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787708 eV

  maximum distance moved by ions :      0.35E-02

    WAVPRE:  cpu time    0.0363: real time    0.0363
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0376: real time    0.0376
     LOOP+:  cpu time    5.8780: real time    5.8783


--------------------------------------- Iteration    103(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1603
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6258: real time    0.6258
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8508: real time    0.8509

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.6755404E-02  (-0.1663787E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6010491 magnetization 

  free energy =  -0.616440075931E+02  energy without entropy=  -0.616497337084E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1563: real time    0.1563
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7568: real time    0.7568
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0245: real time    0.0245
    --------------------------------------------
      LOOP:  cpu time    0.9947: real time    0.9947

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.3583196E-03  (-0.2979792E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6016898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8461
  3.9285  3.4973  0.5226  0.5226  0.8070  0.8070  0.7676  0.8643  0.8643  1.8081
  1.8081  0.9932  0.9932  1.1124  1.3395  1.3395  2.4612  2.4612  1.9548  1.9548
  1.7035  1.7035  1.6431  2.6703  2.6703  2.5144  2.5144  2.5192  2.4578  2.4578
  2.1463  2.2916  2.2916  2.3384  1.8468  1.8832

  free energy =  -0.616436492734E+02  energy without entropy=  -0.616492569216E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1540: real time    0.1540
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7773: real time    0.7773
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    1.0163: real time    1.0163

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.2481644E-03  (-0.2210951E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6017067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8218
  3.9630  3.4976  0.5248  0.5248  0.8404  0.8404  0.7073  0.7073  0.9041  0.9041
  0.9660  0.9660  1.8064  1.8064  1.3245  1.3245  1.3427  1.5444  1.9169  1.9169
  1.7479  1.7479  1.7562  2.4534  2.4534  2.6921  2.6921  2.0456  2.0456  2.5008
  2.5008  2.5165  2.4698  2.4698  2.3274  2.3274  2.3303

  free energy =  -0.616438974378E+02  energy without entropy=  -0.616495051632E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1556: real time    0.1556
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8364: real time    0.8364
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    1.0779: real time    1.0779

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.1502479E-04  (-0.6257744E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6017315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8255
  4.0532  3.5879  0.5458  0.5458  0.7727  0.7727  0.7924  0.7924  0.7794  0.7794
  1.4495  1.4495  1.0101  1.7146  1.7146  1.3637  1.3637  1.2843  1.5176  1.8040
  1.8040  1.7351  1.7351  2.4604  2.4604  2.6867  2.6867  2.1117  2.1117  2.0034
  2.5125  2.5125  2.5174  2.4476  2.4476  2.3387  2.3387  2.3640

  free energy =  -0.616439124626E+02  energy without entropy=  -0.616495207931E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1561: real time    0.1561
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5892: real time    0.5892
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    0.8327: real time    0.8327

 eigenvalue-minimisations  :   162
 total energy-change (2. order) :-0.5266979E-05  (-0.1180515E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6017314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8213
  4.1572  3.5865  0.5492  0.5492  0.7638  0.7638  0.7397  0.7397  1.0020  1.0020
  0.8245  0.9212  1.2680  1.2680  1.3254  1.3254  1.2707  1.8401  1.8401  1.6056
  1.8057  1.8057  1.7442  2.4542  2.4542  1.9788  1.9788  2.6822  2.6822  2.5337
  2.5337  2.2750  2.2750  2.5261  2.4698  2.4698  2.3876  2.3876  2.2435

  free energy =  -0.616439177296E+02  energy without entropy=  -0.616495259018E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1555: real time    0.1555
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6002: real time    0.6008
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0286: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time    0.8428: real time    0.8434

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4725282E-05  (-0.7963827E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6017310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8601
  3.8438  3.3843  0.9992  0.9992  0.5401  0.6045  0.7550  0.7550  0.8966  1.3539
  1.3539  1.0298  1.1100  1.4392  1.4392  1.6447  1.6447  1.8118  1.8118  1.8666
  1.8666  2.7188  2.6260  2.6260  2.0942  2.4681  2.4681  2.5707  2.4889  2.2268
  2.2863  2.2863  2.3727  2.3727  2.3499

  free energy =  -0.616439224549E+02  energy without entropy=  -0.616495311648E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1579
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5873: real time    0.5874
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0247: real time    0.0247
    --------------------------------------------
      LOOP:  cpu time    0.8277: real time    0.8278

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2199825E-05  (-0.2473463E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6017312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8556
  3.9590  3.3845  0.8804  0.8804  0.5856  0.5856  0.7956  0.7956  0.9159  0.9159
  1.0522  1.3103  1.3103  1.3403  1.3403  1.6797  1.6797  1.5994  1.5994  1.8932
  1.8932  2.7968  2.6247  2.6247  2.1254  2.5775  2.4159  2.4159  2.2294  2.2984
  2.2984  2.3522  2.3522  2.4764  2.4086  2.4086

  free energy =  -0.616439246547E+02  energy without entropy=  -0.616495330766E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1583
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5879: real time    0.5879
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7481: real time    0.7482

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.8052334E-06  (-0.9150840E-08)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6017312 magnetization 

  free energy =  -0.616439254599E+02  energy without entropy=  -0.616495339032E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0565: real time    0.0565
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1637: real time    0.1637
    STRESS:  cpu time    0.4399: real time    0.4399
    FORCOR:  cpu time    0.1631: real time    0.1631
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0256: real time    0.0257
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.60090

 E6    (eV) :    -0.4118
 E8    (eV) :    -0.1891
 % E8        : 31.47
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4589.45977  4875.22176 -5630.25422    74.48994     1.59773    -0.07309
  Hartree  4661.72346  4740.84864 -4599.85012    20.12035    -0.32201     0.38697
  E(xc)    -113.12196  -112.66619  -116.96283     0.30118     0.01027    -0.00337
  Local   -9604.12226 -9942.36530  9827.96792   -87.34942    -0.86888    -0.34897
  n-local   -12.59287   -18.40318   -19.30662    -0.25995    -0.11658     0.04690
  augment    -2.28871    -2.32988    -2.07109    -0.03646    -0.00207    -0.00010
  Kinetic   433.24420   447.56007   530.92543    -7.23975    -0.43772    -0.06590
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42004    -0.48871    -0.00153     0.05201    -0.00182    -0.00082
  -------------------------------------------------------------------------------------
  Total     -38.73607    -3.24044    -0.17073     0.07792    -0.14108    -0.05838
  in kB    -110.75612    -9.26522    -0.48815     0.22278    -0.40337    -0.16693
  external pressure =      -40.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.84 kB
  total pressure  =    -39.33 kB
  Total+kin.  -109.580      -8.326      -0.083      -0.129      -0.577       0.122


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.24482446 eV

  energy  without entropy=      -62.25043290  energy(sigma->0) =      -62.24622657
  enthalpy is  TOTEN    =       -62.24478948 eV   P V=        0.00003497

 d Force = 0.6588863E-02[-0.539E-02, 0.186E-01]  d Energy = 0.6604676E-02-0.158E-04
 d Force =-0.1349362E+01[-0.140E+01,-0.130E+01]  d Ewald  =-0.1349355E+01-0.740E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1648: real time    0.1648


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.244789  see above
  kinetic energy EKIN   =         0.440974
  kin. lattice  EKIN_LAT=         0.000000  (temperature  426.44 K)
  nose potential ES     =         0.015768
  nose kinetic   EPS    =         0.000679
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787369 eV

  maximum distance moved by ions :      0.33E-02

    WAVPRE:  cpu time    0.0367: real time    0.0367
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0380: real time    0.0380
     LOOP+:  cpu time    8.3413: real time    8.3424


--------------------------------------- Iteration    104(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6244: real time    0.6244
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0603: real time    0.0603
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.8546: real time    0.8547

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.9183494E-02  (-0.1689671E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6031463 magnetization 

  free energy =  -0.616531081487E+02  energy without entropy=  -0.616619064418E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1745: real time    0.1747
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7631: real time    0.7633
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0579: real time    0.0579
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    1.0256: real time    1.0260

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.1158014E-04  (-0.3012777E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6037002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8247
  3.9662  3.4600  0.6113  0.6113  0.6211  0.6211  0.7913  0.7913  1.3154  1.3154
  1.0378  1.0378  0.9400  1.0646  1.0646  1.3827  1.3827  1.7987  1.7987  1.6911
  1.6911  1.8482  1.8482  2.8015  2.6170  2.6170  2.4352  2.4352  2.5638  2.5638
  2.3422  2.3422  2.1846  2.2327  2.4177  2.4177  2.3379  2.3379

  free energy =  -0.616530965686E+02  energy without entropy=  -0.616617281264E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1668: real time    0.1668
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7922: real time    0.7922
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0567: real time    0.0567
    MIXING:  cpu time    0.0297: real time    0.0297
    --------------------------------------------
      LOOP:  cpu time    1.0473: real time    1.0474

 eigenvalue-minimisations  :   242
 total energy-change (2. order) :-0.2094672E-03  (-0.2127359E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6037344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8075
  3.9370  3.6494  0.5480  0.5480  0.8455  0.8455  0.6755  0.7967  0.7967  1.1953
  1.1953  0.9172  0.9815  0.9815  1.1878  1.1878  1.3832  1.3832  1.8369  1.8369
  1.6866  1.6866  1.8837  1.8837  2.8210  2.1374  2.4451  2.4451  2.5914  2.5914
  2.5892  2.5563  2.2361  2.3312  2.3312  2.3710  2.3710  2.4030  2.4030

  free energy =  -0.616533060357E+02  energy without entropy=  -0.616619441260E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1622: real time    0.1622
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8445: real time    0.8447
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    1.0925: real time    1.0927

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.1295583E-04  (-0.5599681E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6037468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8459
  3.4775  3.4775  0.6255  0.6255  1.0011  1.0011  0.7333  0.7333  1.2427  1.2427
  0.8597  1.0229  1.2150  1.7170  1.7170  1.5854  1.5854  1.6034  1.6034  2.7115
  2.6205  2.6205  2.0954  2.0954  2.0900  2.0900  2.0726  2.2908  2.2908  2.4508
  2.4508  2.3996  2.3996  2.4855  2.3734

  free energy =  -0.616533189916E+02  energy without entropy=  -0.616619574662E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1615: real time    0.1615
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7683: real time    0.7684
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.9318: real time    0.9319

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.9398400E-07  (-0.5111019E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6037468 magnetization 

  free energy =  -0.616533188976E+02  energy without entropy=  -0.616619561801E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1648: real time    0.1648
    STRESS:  cpu time    0.4395: real time    0.4395
    FORCOR:  cpu time    0.1665: real time    0.1666
    FORHAR:  cpu time    0.0459: real time    0.0460
    MIXING:  cpu time    0.0253: real time    0.0253
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.60084

 E6    (eV) :    -0.4118
 E8    (eV) :    -0.1891
 % E8        : 31.47
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4593.00682  4873.27368 -5630.46966    77.41913     0.61786    -0.82598
  Hartree  4662.11268  4741.16364 -4599.43861    20.63875    -0.47356     0.11953
  E(xc)    -113.15176  -112.70550  -116.99459     0.30835     0.00691    -0.00544
  Local   -9607.31520 -9941.15082  9827.54185   -90.15330     0.11130     0.57810
  n-local   -12.79426   -18.46336   -19.49017    -0.30723    -0.07996     0.03903
  augment    -2.30116    -2.33907    -2.07762    -0.04195    -0.00136     0.00036
  Kinetic   433.41962   447.68592   531.38364    -7.13989    -0.32981     0.02655
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42916    -0.49079    -0.00154     0.05100    -0.00130    -0.00030
  -------------------------------------------------------------------------------------
  Total     -38.07007    -3.64395    -0.16434     0.77484    -0.14992    -0.06816
  in kB    -108.85185   -10.41896    -0.46989     2.21548    -0.42866    -0.19488
  external pressure =      -39.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.85 kB
  total pressure  =    -39.06 kB
  Total+kin.  -107.670      -9.472      -0.039       1.678      -0.627       0.101


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.25416150 eV

  energy  without entropy=      -62.26279879  energy(sigma->0) =      -62.25632082
  enthalpy is  TOTEN    =       -62.25412653 eV   P V=        0.00003497

 d Force = 0.9301678E-02[-0.136E-02, 0.200E-01]  d Energy = 0.9337048E-02-0.354E-04
 d Force =-0.1383546E+01[-0.142E+01,-0.135E+01]  d Ewald  =-0.1383560E+01 0.146E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1626: real time    0.1626


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.254127  see above
  kinetic energy EKIN   =         0.450226
  kin. lattice  EKIN_LAT=         0.000000  (temperature  435.39 K)
  nose potential ES     =         0.016021
  nose kinetic   EPS    =         0.000791
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787088 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.0358: real time    0.0358
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0380: real time    0.0380
     LOOP+:  cpu time    6.1069: real time    6.1079


--------------------------------------- Iteration    105(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1618
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6289: real time    0.6289
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8552: real time    0.8553

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1653681E-01  (-0.1735497E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6056278 magnetization 

  free energy =  -0.616698557977E+02  energy without entropy=  -0.616819120130E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1586
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7625: real time    0.7626
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0567: real time    0.0567
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    1.0063: real time    1.0064

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.2655241E-03  (-0.3103669E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6061465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8117
  3.4974  3.4974  0.7943  0.7943  0.6890  0.6890  0.6218  0.7263  0.7263  1.0313
  1.0313  1.0151  1.6751  1.6751  1.3325  1.3325  1.7944  1.7944  1.4608  1.6176
  1.6176  2.7439  1.8231  2.5957  2.5957  2.4565  2.4565  2.4722  2.4425  2.4425
  2.2653  2.2653  2.3348  2.3348  2.1524  2.1524  2.0844

  free energy =  -0.616701213218E+02  energy without entropy=  -0.616820504081E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1601
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7996: real time    0.7997
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0445: real time    1.0446

 eigenvalue-minimisations  :   242
 total energy-change (2. order) :-0.2033144E-03  (-0.1995485E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6061595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8038
  3.4820  3.4820  0.8037  0.8037  0.6996  0.6996  0.6475  0.6475  0.7347  1.1698
  1.1698  1.6877  1.6877  0.9546  1.0838  1.2299  1.2299  1.4652  1.8163  1.8163
  2.7231  2.6833  2.0383  2.0383  2.2059  2.2059  2.5354  2.5354  2.4598  2.4598
  2.4403  2.4403  2.3623  2.3623  2.1809  2.1809  1.6504  1.7324

  free energy =  -0.616703246362E+02  energy without entropy=  -0.616822525317E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8585: real time    0.8585
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0293: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    1.1038: real time    1.1038

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.1449091E-04  (-0.6139303E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6061703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7974
  3.4761  3.4761  0.5796  0.5796  0.8669  0.8669  0.7148  0.7148  1.3424  1.3424
  0.7224  0.7917  1.7109  1.7109  1.0654  1.0654  1.2389  1.2389  1.3485  1.8017
  1.8017  1.7648  1.7648  2.7655  2.2491  2.2491  2.1043  2.1043  2.6318  2.4457
  2.4457  2.5319  2.5319  2.4611  2.4611  2.3509  2.3509  2.2146  2.2146

  free energy =  -0.616703391271E+02  energy without entropy=  -0.616822730249E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1563: real time    0.1563
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7671: real time    0.7671
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0303: real time    0.0303
    --------------------------------------------
      LOOP:  cpu time    1.0110: real time    1.0110

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.8880959E-05  (-0.4330725E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6061704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8026
  0.8418  0.8418  0.6494  0.6494  0.6697  0.8386  0.8386  1.6765  1.6765  1.0929
  1.4100  1.4100  3.0347  1.4652  1.4652  1.4898  1.6178  1.6178  2.7795  2.7795
  1.7229  2.2082  2.2082  1.9482  2.5460  2.5460  2.5724  2.4433  2.4433  2.4662
  2.4450  2.0771  2.2094  2.2094  2.2004

  free energy =  -0.616703480080E+02  energy without entropy=  -0.616822848360E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1603
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5884: real time    0.5885
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7506: real time    0.7507

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.9008945E-06  (-0.5726209E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6061704 magnetization 

  free energy =  -0.616703471071E+02  energy without entropy=  -0.616822851789E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0538: real time    0.0538
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1633: real time    0.1633
    STRESS:  cpu time    0.4402: real time    0.4402
    FORCOR:  cpu time    0.1710: real time    0.1711
    FORHAR:  cpu time    0.0449: real time    0.0449
    MIXING:  cpu time    0.0251: real time    0.0251
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.60081

 E6    (eV) :    -0.4118
 E8    (eV) :    -0.1890
 % E8        : 31.47
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4596.33745  4871.47825 -5630.60116    80.07391    -0.25670    -1.54280
  Hartree  4662.47446  4741.39355 -4598.91849    21.08446    -0.60830    -0.14973
  E(xc)    -113.18550  -112.74925  -117.02953     0.31382     0.00363    -0.00742
  Local   -9610.28761 -9939.87541  9826.84892   -92.63092     1.00172     1.48758
  n-local   -12.99129   -18.57292   -19.73091    -0.35697    -0.04445     0.03211
  augment    -2.31530    -2.35083    -2.08495    -0.04738    -0.00085     0.00069
  Kinetic   433.52427   447.84714   531.97648    -7.01275    -0.23312     0.11116
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.43737    -0.49279    -0.00153     0.04965    -0.00079     0.00019
  -------------------------------------------------------------------------------------
  Total     -37.49854    -3.93993    -0.15882     1.47381    -0.13886    -0.06823
  in kB    -107.21770   -11.26524    -0.45412     4.21401    -0.39704    -0.19507
  external pressure =      -39.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.88 kB
  total pressure  =    -38.77 kB
  Total+kin.  -106.026     -10.276      -0.006       3.529      -0.592       0.118


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.27115919 eV

  energy  without entropy=      -62.28309726  energy(sigma->0) =      -62.27414371
  enthalpy is  TOTEN    =       -62.27112422 eV   P V=        0.00003497

 d Force = 0.1706021E-01[ 0.761E-02, 0.265E-01]  d Energy = 0.1699769E-01 0.625E-04
 d Force =-0.1403673E+01[-0.144E+01,-0.137E+01]  d Ewald  =-0.1403706E+01 0.338E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2174: real time    0.2175


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.271124  see above
  kinetic energy EKIN   =         0.467078
  kin. lattice  EKIN_LAT=         0.000000  (temperature  451.68 K)
  nose potential ES     =         0.016294
  nose kinetic   EPS    =         0.000923
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786829 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.0420: real time    0.0420
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0382: real time    0.0382
     LOOP+:  cpu time    6.9872: real time    6.9876


--------------------------------------- Iteration    106(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1608
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6297: real time    0.6297
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8551: real time    0.8552

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2765321E-01  (-0.1819349E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6079401 magnetization 

  free energy =  -0.616980012202E+02  energy without entropy=  -0.617094600774E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1540: real time    0.1540
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8409: real time    0.8412
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    1.0792: real time    1.0795

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.3008167E-03  (-0.3235508E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6084213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8061
  1.7901  1.7901  0.5504  0.5504  0.8933  0.8933  0.7145  0.7145  0.8056  1.1275
  1.1275  3.1353  1.2350  1.2350  1.2790  1.5554  1.5554  1.6383  1.6383  2.8775
  1.8718  1.8718  2.4423  2.4423  2.2357  2.2357  2.6730  2.6730  2.2289  2.2289
  2.5175  2.5175  2.5491  2.4907  2.3558  2.2271  2.1570

  free energy =  -0.616983020368E+02  energy without entropy=  -0.617096303224E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1571
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.8224: real time    0.8231
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    1.0651: real time    1.0658

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.3434376E-03  (-0.2061899E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6083914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7858
  3.1250  0.5555  0.5555  0.8588  0.8588  0.7304  0.7304  0.7540  1.2186  1.2186
  1.5815  1.5815  1.1221  1.1221  1.0247  1.4334  1.4334  2.8468  1.5457  1.5457
  2.4548  2.4548  1.8587  1.8587  2.7058  2.6560  2.2284  2.2284  2.5464  2.5464
  2.4883  2.4883  2.1604  2.1604  2.2027  2.3702  2.3056  2.3056

  free energy =  -0.616986454744E+02  energy without entropy=  -0.617099140285E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1621: real time    0.1621
    SETDIJ:  cpu time    0.0047: real time    0.0047
     EDDAV:  cpu time    0.8444: real time    0.8445
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    1.0950: real time    1.0951

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.3439203E-04  (-0.7903745E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6084020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7987
  3.0825  3.0825  0.5270  0.5270  0.6541  0.6541  0.8161  0.8161  0.8532  0.9428
  0.9428  1.2125  1.2125  1.1024  1.4967  1.4967  1.7948  1.7948  1.5130  1.5130
  2.5162  2.5162  1.7465  1.7465  2.6643  2.6643  2.2240  2.2240  2.1620  2.1620
  2.5862  2.4960  2.4960  2.5207  2.1910  2.1910  2.3700  2.3184  2.3184

  free energy =  -0.616986798665E+02  energy without entropy=  -0.617099032854E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1545: real time    0.1545
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7946: real time    0.7948
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0407: real time    1.0408

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.5147313E-04  (-0.3295067E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6084001 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8127
  0.4988  0.6506  0.6506  0.7710  0.7710  0.8875  3.0808  1.0374  1.1522  1.2550
  1.2550  1.4022  1.4022  2.1940  2.1940  1.6074  1.6074  1.8212  1.8212  1.8764
  2.6034  2.6034  2.5757  2.5757  2.5910  2.1128  2.1128  2.2952  2.2952  2.1134
  2.1134  2.2515  2.4279  2.4279  2.4095

  free energy =  -0.616987313396E+02  energy without entropy=  -0.617099782925E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1615
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7178: real time    0.7179
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.9598: real time    0.9603

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.1642202E-05  (-0.3269310E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6084034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7974
  0.5094  0.7420  0.7420  0.6518  0.6518  3.0337  0.9633  0.9633  1.0909  1.1502
  1.3456  1.3456  1.4014  1.4014  1.8732  1.8732  1.6136  1.6136  2.0646  2.0646
  1.8932  2.1074  2.1074  2.6028  2.6028  2.3635  2.3635  2.5688  2.5688  2.5877
  2.1657  2.1657  2.2579  2.4221  2.4221  2.4105

  free energy =  -0.616987329818E+02  energy without entropy=  -0.617099903308E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1522: real time    0.1522
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5803: real time    0.5803
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7346: real time    0.7347

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.9322284E-06  (-0.2223339E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6084034 magnetization 

  free energy =  -0.616987339140E+02  energy without entropy=  -0.617099925018E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0540: real time    0.0540
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1629: real time    0.1629
    STRESS:  cpu time    0.4371: real time    0.4371
    FORCOR:  cpu time    0.1636: real time    0.1636
    FORHAR:  cpu time    0.0456: real time    0.0456
    MIXING:  cpu time    0.0279: real time    0.0279
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.60081

 E6    (eV) :    -0.4118
 E8    (eV) :    -0.1890
 % E8        : 31.46
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4599.29797  4869.97544 -5630.64163    82.26978    -1.01751    -2.22976
  Hartree  4663.06424  4741.76810 -4598.58954    21.46249    -0.72971    -0.42041
  E(xc)    -113.22892  -112.79872  -117.07291     0.31828     0.00025    -0.00938
  Local   -9613.41071 -9938.97719  9826.48265   -94.65579     1.82077     2.39170
  n-local   -13.23098   -18.66163   -19.87037    -0.40519    -0.00580     0.02778
  augment    -2.32644    -2.36268    -2.09394    -0.05222    -0.00073     0.00078
  Kinetic   434.18911   447.87521   532.24956    -6.85554    -0.17446     0.18208
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.44456    -0.49459    -0.00153     0.04803    -0.00029     0.00065
  -------------------------------------------------------------------------------------
  Total     -36.70795    -4.29371    -0.15536     2.12983    -0.10749    -0.05655
  in kB    -104.95722   -12.27680    -0.44420     6.08970    -0.30735    -0.16169
  external pressure =      -39.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.92 kB
  total pressure  =    -38.31 kB
  Total+kin.  -103.738     -11.198       0.013       5.311      -0.472       0.177


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.29954533 eV

  energy  without entropy=      -62.31080392  energy(sigma->0) =      -62.30235998
  enthalpy is  TOTEN    =       -62.29951035 eV   P V=        0.00003497

 d Force = 0.2833102E-01[ 0.196E-01, 0.370E-01]  d Energy = 0.2838614E-01-0.551E-04
 d Force =-0.1417165E+01[-0.145E+01,-0.139E+01]  d Ewald  =-0.1417214E+01 0.485E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1543: real time    0.1543


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.299510  see above
  kinetic energy EKIN   =         0.494895
  kin. lattice  EKIN_LAT=         0.000000  (temperature  478.58 K)
  nose potential ES     =         0.016590
  nose kinetic   EPS    =         0.001087
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786939 eV

  maximum distance moved by ions :      0.35E-02

    WAVPRE:  cpu time    0.0363: real time    0.0363
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time    7.9687: real time    7.9706


--------------------------------------- Iteration    107(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1521: real time    0.1521
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6066: real time    0.6066
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8208: real time    0.8208

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3803597E-01  (-0.1948476E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6100416 magnetization 

  free energy =  -0.617367689469E+02  energy without entropy=  -0.617436451737E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1577
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7444: real time    0.7444
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0282: real time    0.0282
    --------------------------------------------
      LOOP:  cpu time    0.9872: real time    0.9874

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.4123587E-03  (-0.3378595E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6102997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7955
  0.4034  0.6239  0.6239  0.7665  0.8442  0.8442  0.9099  0.9099  1.8427  1.8427
  1.3885  1.3885  1.0705  1.2476  1.2476  1.3671  2.8819  2.8819  1.6181  2.7154
  2.7154  1.7195  2.1441  2.1441  1.8567  2.2390  2.2390  2.1212  2.1212  2.0180
  2.6603  2.5535  2.5535  2.1663  2.4481  2.4481  2.3715  2.2898

  free energy =  -0.617371813056E+02  energy without entropy=  -0.617431558876E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1507: real time    0.1507
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7948: real time    0.7949
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0619: real time    0.0619
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    1.0384: real time    1.0385

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.2018629E-03  (-0.2609432E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6102418 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7902
  0.3968  0.5697  0.5697  0.8176  0.8176  1.9083  1.9083  0.9153  0.9153  0.9633
  0.9633  1.1809  1.1809  1.1022  1.3671  1.3671  2.9507  2.9507  1.6070  1.7039
  1.7039  2.0662  2.0662  2.6946  2.6946  2.6599  1.9480  2.2098  2.2098  2.1456
  2.1456  2.2420  2.2420  2.5355  2.5355  2.4418  2.4418  2.3387  2.3387

  free energy =  -0.617373831684E+02  energy without entropy=  -0.617430057751E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1504: real time    0.1504
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8455: real time    0.8455
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    1.0823: real time    1.0823

 eigenvalue-minimisations  :   264
 total energy-change (2. order) : 0.7431690E-06  (-0.8122903E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6102835 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7994
  0.6264  0.6264  0.4581  0.8816  0.8816  0.8050  0.9804  0.9804  1.3224  1.3224
  2.0386  2.0386  1.2224  1.5452  1.5452  1.4069  2.8380  2.8380  2.1419  2.1419
  2.1548  2.1548  2.6240  2.6240  2.5847  2.5847  2.5450  2.3905  2.3038  2.3038
  2.2797  2.2797  1.7145  1.8965  1.8965

  free energy =  -0.617373824253E+02  energy without entropy=  -0.617429584965E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1586
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7697: real time    0.7697
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    1.0108: real time    1.0109

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.2046550E-04  (-0.5529392E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6102788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7932
  0.6059  0.6059  0.4641  0.8953  0.8953  0.8728  0.9874  0.9874  1.2592  1.2592
  1.9701  1.9701  1.1952  1.4572  1.4572  1.3640  2.8069  2.8069  2.2620  2.2620
  2.1219  2.1219  2.6108  2.6108  2.5314  2.5314  2.5454  2.3938  2.3356  2.3356
  2.2581  2.2581  1.8358  1.8358  1.9801  1.8649

  free energy =  -0.617374028908E+02  energy without entropy=  -0.617429957306E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1680: real time    0.1681
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6687: real time    0.6692
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0567: real time    0.0567
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    0.9219: real time    0.9225

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.5542448E-05  (-0.2391902E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6102838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7886
  0.5639  0.5639  0.5398  0.7579  0.9604  0.9604  0.8697  1.2585  1.2585  0.9937
  0.9937  1.9604  1.9604  1.1790  1.4789  1.4789  2.8736  2.8736  1.4673  2.2462
  2.2462  1.8309  1.8309  2.5518  2.5518  2.6438  2.6000  2.6000  2.1261  2.1261
  2.3162  2.3162  1.9991  2.4072  2.3814  2.2064  2.2064

  free energy =  -0.617373973483E+02  energy without entropy=  -0.617430021593E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1635: real time    0.1635
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5817: real time    0.5817
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.8300: real time    0.8300

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3308287E-05  (-0.4973659E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6102821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7792
  0.5927  0.5927  0.5154  0.7184  0.7184  1.1317  1.1317  0.9508  0.9508  1.2583
  1.2583  1.1709  1.1709  1.4787  1.4787  1.8766  1.8766  1.4757  2.8594  2.8594
  2.3864  2.3864  1.8383  1.8383  2.2610  2.2610  2.1100  2.1100  1.9781  2.5097
  2.5097  2.6355  2.6355  2.5596  2.5596  2.4480  2.2586  2.2586

  free energy =  -0.617374006566E+02  energy without entropy=  -0.617430047283E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1665: real time    0.1665
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5870: real time    0.5870
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0297: real time    0.0297
    --------------------------------------------
      LOOP:  cpu time    0.8415: real time    0.8415

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2944168E-05  (-0.6639808E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6102816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7780
  0.5786  0.5786  0.6980  0.6980  0.7944  0.7944  1.2177  1.2177  0.8759  0.9987
  1.1522  1.1522  1.4425  1.4425  1.2791  1.7197  1.7197  2.8670  2.8670  1.5790
  2.4718  2.4718  1.8181  1.8181  1.9900  1.9900  2.1424  2.1424  2.6665  2.6665
  2.5947  2.5947  2.4811  2.4811  2.4269  2.2315  2.2315  2.2256  2.2256

  free energy =  -0.617374036008E+02  energy without entropy=  -0.617430149238E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1634: real time    0.1634
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5886: real time    0.5917
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.8379: real time    0.8410

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.6817268E-05  (-0.3722951E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6102807 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8119
  0.5680  0.5680  0.7126  0.7126  1.7630  1.7630  0.8613  1.0056  1.0056  1.3054
  1.3054  1.0928  1.2740  1.2740  2.2940  2.2940  1.7096  1.7096  1.8055  1.9500
  1.9500  2.2556  2.2556  2.2481  2.2481  2.7422  2.5316  2.5316  2.5982  2.5982
  2.6459  2.3302  2.5381  2.4733  2.4970

  free energy =  -0.617374104181E+02  energy without entropy=  -0.617430257810E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1606
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5836: real time    0.5838
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0253: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    0.8278: real time    0.8279

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5060886E-05  (-0.3889332E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6102813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8177
  0.6343  0.6343  0.6993  0.6993  1.8242  1.8242  0.9038  0.9907  0.9907  1.0521
  1.2738  1.2738  1.1498  1.4115  1.4115  2.1579  2.1579  1.6744  1.8080  1.8080
  2.2578  2.2578  2.8035  2.4910  2.4910  2.6446  2.6446  2.6983  2.1662  2.1662
  2.2646  2.2646  2.3800  2.5329  2.4970  2.4970

  free energy =  -0.617374154789E+02  energy without entropy=  -0.617430324209E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1597: real time    0.1597
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5868: real time    0.5871
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    0.8340: real time    0.8343

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3753974E-05  (-0.2453495E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6102816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8121
  0.6675  0.6675  0.7073  0.7073  1.7800  1.7800  0.8872  0.9860  0.9860  1.2784
  1.2784  1.0633  1.0633  1.1450  1.4873  1.4873  1.7468  1.7468  2.2399  2.2399
  2.2226  2.2226  2.8608  2.0604  2.0604  2.6581  2.6581  2.6871  2.2876  2.2876
  2.4688  2.4688  2.2707  2.3843  2.5201  2.4930  2.4930

  free energy =  -0.617374192329E+02  energy without entropy=  -0.617430364289E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1604
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5903: real time    0.5911
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7528: real time    0.7535

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.7103208E-06  (-0.9929051E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6102816 magnetization 

  free energy =  -0.617374199432E+02  energy without entropy=  -0.617430382439E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1622: real time    0.1622
    STRESS:  cpu time    0.4385: real time    0.4385
    FORCOR:  cpu time    0.1642: real time    0.1643
    FORHAR:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0283: real time    0.0283
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.60083

 E6    (eV) :    -0.4118
 E8    (eV) :    -0.1890
 % E8        : 31.46
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4601.80883  4868.85278 -5630.58884    83.88367    -1.67052    -2.89881
  Hartree  4664.20418  4742.55658 -4598.83706    21.73751    -0.82582    -0.69361
  E(xc)    -113.28466  -112.85706  -117.13022     0.32080    -0.00292    -0.01133
  Local   -9617.16594 -9938.99545  9827.23307   -96.04248     2.52728     3.29318
  n-local   -13.56106   -18.77209   -19.76605    -0.43593     0.03121     0.02539
  augment    -2.33211    -2.37281    -2.10783    -0.05675    -0.00079     0.00075
  Kinetic   435.82699   447.96596   531.65835    -6.71721    -0.11922     0.24250
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.45071    -0.49603    -0.00152     0.04619     0.00020     0.00107
  -------------------------------------------------------------------------------------
  Total     -35.57212    -4.73577    -0.15776     2.73579    -0.06057    -0.04085
  in kB    -101.70960   -13.54077    -0.45107     7.82232    -0.17319    -0.11681
  external pressure =      -38.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.98 kB
  total pressure  =    -37.58 kB
  Total+kin.  -100.427     -12.332       0.005       7.019      -0.288       0.252


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.33824827 eV

  energy  without entropy=      -62.34386657  energy(sigma->0) =      -62.33965284
  enthalpy is  TOTEN    =       -62.33821330 eV   P V=        0.00003497

 d Force = 0.3877872E-01[ 0.290E-01, 0.486E-01]  d Energy = 0.3870294E-01 0.758E-04
 d Force =-0.1440934E+01[-0.147E+01,-0.141E+01]  d Ewald  =-0.1440990E+01 0.559E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1653: real time    0.1653


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.338213  see above
  kinetic energy EKIN   =         0.532861
  kin. lattice  EKIN_LAT=         0.000000  (temperature  515.30 K)
  nose potential ES     =         0.016912
  nose kinetic   EPS    =         0.001300
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787140 eV

  maximum distance moved by ions :      0.39E-02

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0371: real time    0.0371
     LOOP+:  cpu time   11.9363: real time   11.9417


--------------------------------------- Iteration    108(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1600: real time    0.1601
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6242: real time    0.6242
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0642: real time    0.0642
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8569: real time    0.8570

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.4482867E-01  (-0.2107229E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6124945 magnetization 

  free energy =  -0.617822479016E+02  energy without entropy=  -0.617860464150E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1569
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7390: real time    0.7390
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0580: real time    0.0580
    MIXING:  cpu time    0.0372: real time    0.0372
    --------------------------------------------
      LOOP:  cpu time    0.9931: real time    0.9931

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.2823309E-03  (-0.3591277E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6127134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8079
  0.6850  0.6850  0.8663  0.8663  0.7155  0.7155  3.1123  1.7307  1.7307  1.0154
  1.0154  1.0190  1.0190  1.2368  1.2368  1.1367  2.9569  1.5513  1.5513  1.6312
  1.6312  2.2866  2.2866  2.0524  2.0524  1.7396  2.7322  2.5255  2.5255  2.6625
  2.1900  2.1900  2.5701  2.5078  2.5078  2.3440  2.3440  2.4666  2.4163

  free energy =  -0.617825302325E+02  energy without entropy=  -0.617861201405E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1545: real time    0.1545
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8196: real time    0.8197
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    1.0592: real time    1.0592

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.3403043E-03  (-0.2586229E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6127759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8722
  0.6369  0.6369  0.6706  2.0021  2.0021  3.1439  0.8954  0.8954  1.0325  1.0325
  1.1427  1.5466  1.5466  1.3124  1.4638  1.4638  1.6167  2.6423  2.6423  2.0196
  2.0196  2.7403  2.6723  2.6723  2.0715  2.0715  2.0140  2.2420  2.2420  2.3844
  2.3844  2.3055  2.3785  2.5111  2.4724

  free energy =  -0.617828705367E+02  energy without entropy=  -0.617865020863E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8931: real time    0.8932
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0257: real time    0.0257
    --------------------------------------------
      LOOP:  cpu time    1.1352: real time    1.1353

 eigenvalue-minimisations  :   280
 total energy-change (2. order) : 0.1009670E-04  (-0.1641723E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6127712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8655
  0.6172  0.6172  2.0649  2.0649  3.1520  0.6703  0.7759  0.8389  1.0839  1.0839
  1.4943  1.4943  1.1662  1.2958  1.3565  1.4937  1.4937  2.0157  2.0157  2.7563
  2.7563  1.8152  2.0551  2.0551  1.9730  2.7311  2.5382  2.5382  2.3900  2.3900
  2.2977  2.2977  2.5224  2.3769  2.4081  2.4614

  free energy =  -0.617828604400E+02  energy without entropy=  -0.617865068618E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1625: real time    0.1625
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7640: real time    0.7640
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    1.0107: real time    1.0107

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.7229110E-05  (-0.1121804E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6127741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8597
  2.0769  2.0769  0.6263  0.6263  0.7378  0.7378  0.7346  3.1673  1.0097  1.0097
  1.3393  1.3393  1.1103  1.2750  1.2750  1.4770  1.4770  1.8740  1.8740  1.7565
  2.1186  2.1186  2.7662  2.7290  2.7290  2.5848  2.5848  2.3852  2.3852  2.1755
  2.1755  2.2789  2.2789  2.5579  2.3962  2.4719  2.4719

  free energy =  -0.617828676691E+02  energy without entropy=  -0.617865141789E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6673: real time    0.6675
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0566
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    0.9135: real time    0.9139

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.1296304E-04  (-0.1636924E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6127738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8609
  0.6283  0.6283  3.2927  2.0509  2.0509  0.9159  0.9159  0.7924  0.7924  0.7782
  0.9918  1.4155  1.4155  1.1100  1.3026  1.3026  1.6859  1.6859  1.8280  1.8280
  2.1578  2.1578  2.7840  2.7840  2.5344  2.5344  1.9864  2.0503  2.0503  2.7392
  2.3080  2.3080  2.5542  2.5068  2.5068  2.4377  2.4377  2.4652

  free energy =  -0.617828806322E+02  energy without entropy=  -0.617865297476E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1653: real time    0.1653
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5854: real time    0.5854
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0319: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time    0.8396: real time    0.8396

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1369115E-04  (-0.4306452E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6127736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8555
  3.3612  2.0520  2.0520  0.6114  0.6114  0.9493  0.9493  0.7699  0.7699  0.8867
  0.8867  0.8767  1.4174  1.4174  1.1010  1.2892  1.2892  1.8735  1.8735  1.7405
  1.7405  2.7953  2.7953  2.7348  2.0880  2.0880  2.4542  2.4542  2.1055  2.6285
  2.5068  2.5068  2.2697  2.2697  2.5436  2.4645  2.4645  2.2841  2.3911

  free energy =  -0.617828943233E+02  energy without entropy=  -0.617865445596E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1660: real time    0.1660
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5939: real time    0.5940
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.8447: real time    0.8448

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2877981E-05  (-0.1694166E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6127740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9030
  3.2924  1.9712  1.9712  0.6317  0.8031  0.8031  0.8220  0.8220  1.0126  1.4482
  1.4482  1.2141  1.2141  1.3531  1.3531  3.0236  1.7153  1.7153  2.0938  2.0938
  2.3937  2.3937  1.9761  1.9761  2.7052  2.6335  2.5539  2.5102  2.5102  2.4659
  2.4659  2.3114  2.3114  2.2974  2.2974

  free energy =  -0.617828972013E+02  energy without entropy=  -0.617865470632E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1635: real time    0.1635
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5863: real time    0.5869
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7519: real time    0.7526

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.7065582E-06  (-0.8528018E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6127740 magnetization 

  free energy =  -0.617828979079E+02  energy without entropy=  -0.617865480804E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0562: real time    0.0562
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1623: real time    0.1624
    STRESS:  cpu time    0.4445: real time    0.4445
    FORCOR:  cpu time    0.1623: real time    0.1623
    FORHAR:  cpu time    0.0427: real time    0.0427
    MIXING:  cpu time    0.0245: real time    0.0245
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.60084

 E6    (eV) :    -0.4118
 E8    (eV) :    -0.1890
 % E8        : 31.46
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4603.86274  4868.14127 -5630.44532    84.84726    -2.23093    -3.56489
  Hartree  4664.99909  4743.04775 -4598.61237    21.92177    -0.88817    -0.97106
  E(xc)    -113.34329  -112.91581  -117.18589     0.32144    -0.00564    -0.01329
  Local   -9619.97968 -9938.79487  9826.98770   -96.87671     3.09590     4.19013
  n-local   -13.84202   -18.91151   -19.85043    -0.50112     0.06214     0.02120
  augment    -2.34104    -2.38756    -2.11975    -0.05972    -0.00071     0.00078
  Kinetic   437.07730   447.86690   531.68153    -6.41518    -0.03966     0.31430
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.45588    -0.49697    -0.00151     0.04415     0.00068     0.00144
  -------------------------------------------------------------------------------------
  Total     -34.64044    -5.06846    -0.16369     3.28190    -0.00637    -0.02138
  in kB     -99.04568   -14.49199    -0.46804     9.38376    -0.01823    -0.06114
  external pressure =      -38.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.06 kB
  total pressure  =    -36.94 kB
  Total+kin.   -97.661     -13.135      -0.023       8.628      -0.072       0.334


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.38373567 eV

  energy  without entropy=      -62.38738584  energy(sigma->0) =      -62.38464821
  enthalpy is  TOTEN    =       -62.38370070 eV   P V=        0.00003497

 d Force = 0.4561648E-01[ 0.355E-01, 0.557E-01]  d Energy = 0.4548740E-01 0.129E-03
 d Force =-0.1485858E+01[-0.153E+01,-0.145E+01]  d Ewald  =-0.1485920E+01 0.617E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.383701  see above
  kinetic energy EKIN   =         0.577489
  kin. lattice  EKIN_LAT=         0.000000  (temperature  558.45 K)
  nose potential ES     =         0.017266
  nose kinetic   EPS    =         0.001582
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787364 eV

  maximum distance moved by ions :      0.42E-02

    WAVPRE:  cpu time    0.0363: real time    0.0364
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0371: real time    0.0372
     LOOP+:  cpu time    9.5502: real time    9.5518


--------------------------------------- Iteration    109(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6971: real time    0.6975
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.9189: real time    0.9193

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.4783394E-01  (-0.2276376E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6152902 magnetization 

  free energy =  -0.618307311376E+02  energy without entropy=  -0.618345418997E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1577: real time    0.1577
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7545: real time    0.7545
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0271: real time    0.0271
    --------------------------------------------
      LOOP:  cpu time    0.9976: real time    0.9976

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1135371E-03  (-0.3789396E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6154663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8608
  3.4630  0.5767  1.8119  1.8119  0.7370  0.7370  0.8447  0.8447  0.7823  1.0110
  1.0110  1.3778  1.3778  1.1646  1.2887  1.3824  3.0450  1.7528  1.7528  1.7997
  2.0777  2.0777  2.0759  2.1623  2.1623  2.7129  2.3151  2.3151  2.5945  2.5773
  2.5773  2.5264  2.5264  2.4379  2.4379  2.2934  2.4076

  free energy =  -0.618308446746E+02  energy without entropy=  -0.618346383622E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.8063: real time    0.8064
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0553: real time    0.0554
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0504: real time    1.0505

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.2233331E-03  (-0.2476371E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6155096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8338
  3.4463  0.5714  1.7340  1.7340  0.7352  0.7352  0.7872  0.7872  0.8968  0.8968
  1.0195  1.0195  1.3823  1.3823  1.1612  3.0470  1.3048  1.3985  1.7588  1.7588
  1.7544  2.0804  2.0804  2.0759  2.1654  2.1654  2.7205  2.3302  2.3302  2.2973
  2.4257  2.4257  2.4084  2.5874  2.5874  2.5801  2.5571  2.5571

  free energy =  -0.618310680078E+02  energy without entropy=  -0.618348676000E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1629: real time    0.1629
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8634: real time    0.8635
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0293: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    1.1134: real time    1.1135

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.3872553E-04  (-0.9250928E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6155336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8329
  3.4525  1.7873  1.7873  0.5657  0.7480  0.7480  0.7211  0.7211  0.9074  0.9074
  1.0655  1.0655  1.2827  1.2827  1.1338  1.3467  1.5263  1.5263  2.9687  2.0725
  2.0725  1.7572  1.7572  2.7733  2.0156  2.0156  2.0861  2.3327  2.3327  2.6561
  2.6561  2.5564  2.5564  2.5758  2.2149  2.2907  2.4231  2.3978  2.3978

  free energy =  -0.618311067333E+02  energy without entropy=  -0.618349064549E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1642: real time    0.1643
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7412: real time    0.7413
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.9904: real time    0.9905

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.2532352E-05  (-0.2966195E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6155337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8936
  3.3602  0.5454  0.6404  0.7465  0.7465  1.3441  1.3441  0.9493  0.9493  1.0264
  1.7157  1.7157  1.4760  1.4760  1.4397  1.5354  2.0658  2.0658  2.8233  2.8233
  2.5943  2.5943  2.5211  2.5211  2.0317  2.0317  2.5858  2.3741  2.3741  2.4689
  2.4503  2.3981  2.1030  2.2501  2.1869

  free energy =  -0.618311092656E+02  energy without entropy=  -0.618349093543E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1626: real time    0.1625
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5928: real time    0.5928
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.8388: real time    0.8389

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1344624E-05  (-0.7075902E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6155355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8919
  3.3468  0.5320  0.5609  0.7568  0.7568  0.9216  0.9216  1.4030  1.4030  1.0325
  1.3595  1.3595  1.3569  1.7618  1.7618  1.5321  1.6475  1.9915  1.9915  2.7676
  2.7676  2.8829  2.0815  2.0815  2.6855  2.1568  2.3929  2.3929  2.2536  2.2536
  2.5669  2.5669  2.3771  2.4987  2.4987  2.4851

  free energy =  -0.618311106103E+02  energy without entropy=  -0.618349096281E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5827: real time    0.5827
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    0.8246: real time    0.8246

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4578094E-05  (-0.3453950E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6155366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8769
  3.2676  0.5030  0.5642  0.7530  0.7530  2.9917  2.9917  0.8668  0.8668  1.1725
  1.1725  0.9847  2.0296  2.0296  1.2467  1.7175  1.7175  1.4179  1.4179  1.4648
  1.5772  2.0583  2.0583  2.5031  2.5031  2.3513  2.3513  2.6100  2.6100  2.1077
  2.2494  2.2494  2.4960  2.4960  2.3827  2.4137  2.4972

  free energy =  -0.618311151884E+02  energy without entropy=  -0.618349147656E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1588: real time    0.1588
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.5870: real time    0.5871
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0283: real time    0.0283
    --------------------------------------------
      LOOP:  cpu time    0.8300: real time    0.8301

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2810391E-05  (-0.2006840E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6155372 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8792
  3.8286  0.5380  0.5706  0.7457  0.7457  1.2923  1.2923  0.8380  0.9649  0.9649
  1.0408  1.0408  3.0991  1.7322  1.7322  1.3378  1.4544  1.4544  2.9220  1.6189
  1.9711  1.9711  2.5380  2.5380  2.1491  2.1491  2.0935  2.6121  2.6121  2.2310
  2.2310  2.5239  2.4924  2.4924  2.3945  2.3945  2.3767  2.4251

  free energy =  -0.618311179987E+02  energy without entropy=  -0.618349172539E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5920: real time    0.5920
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7535: real time    0.7535

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.7677504E-06  (-0.6554704E-08)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6155372 magnetization 

  free energy =  -0.618311187665E+02  energy without entropy=  -0.618349181123E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0539: real time    0.0539
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1639: real time    0.1639
    STRESS:  cpu time    0.4392: real time    0.4392
    FORCOR:  cpu time    0.1636: real time    0.1636
    FORHAR:  cpu time    0.0427: real time    0.0427
    MIXING:  cpu time    0.0282: real time    0.0282
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.60081

 E6    (eV) :    -0.4118
 E8    (eV) :    -0.1890
 % E8        : 31.46
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4605.51410  4867.82077 -5630.21830    85.12563    -2.71701    -4.24267
  Hartree  4665.69219  4743.41999 -4598.17170    22.00957    -0.92319    -1.25052
  E(xc)    -113.40652  -112.97661  -117.24343     0.32014    -0.00806    -0.01523
  Local   -9622.31213 -9938.64692  9826.27059   -97.08515     3.56294     5.09100
  n-local   -14.10736   -19.06061   -20.00700    -0.58469     0.09079     0.01532
  augment    -2.35087    -2.40471    -2.13104    -0.06151    -0.00057     0.00092
  Kinetic   438.24738   447.66415   531.94685    -6.01281     0.04374     0.39681
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.46019    -0.49728    -0.00149     0.04190     0.00117     0.00177
  -------------------------------------------------------------------------------------
  Total     -33.80104    -5.29887    -0.17316     3.75308     0.04982    -0.00262
  in kB     -96.64565   -15.15080    -0.49512    10.73100     0.14243    -0.00749
  external pressure =      -37.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.15 kB
  total pressure  =    -36.28 kB
  Total+kin.   -95.118     -13.649      -0.071      10.084       0.153       0.407


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.43192756 eV

  energy  without entropy=      -62.43572690  energy(sigma->0) =      -62.43287739
  enthalpy is  TOTEN    =       -62.43189258 eV   P V=        0.00003497

 d Force = 0.4818759E-01[ 0.369E-01, 0.594E-01]  d Energy = 0.4819188E-01-0.429E-05
 d Force =-0.1557793E+01[-0.161E+01,-0.151E+01]  d Ewald  =-0.1557873E+01 0.803E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1643: real time    0.1643


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.431893  see above
  kinetic energy EKIN   =         0.624532
  kin. lattice  EKIN_LAT=         0.000000  (temperature  603.95 K)
  nose potential ES     =         0.017659
  nose kinetic   EPS    =         0.001953
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787750 eV

  maximum distance moved by ions :      0.45E-02

    WAVPRE:  cpu time    0.0359: real time    0.0359
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0368: real time    0.0368
     LOOP+:  cpu time    9.4660: real time    9.4669


--------------------------------------- Iteration    110(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6087: real time    0.6087
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8316: real time    0.8317

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.4489198E-01  (-0.2430048E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6180952 magnetization 

  free energy =  -0.618760099767E+02  energy without entropy=  -0.618802950427E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1624: real time    0.1624
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7444: real time    0.7444
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0302: real time    0.0302
    --------------------------------------------
      LOOP:  cpu time    0.9938: real time    0.9938

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.1566799E-03  (-0.3965604E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6182713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8817
  3.7061  3.1152  0.6397  0.6899  1.0625  1.0625  0.9162  0.9162  0.9170  0.9170
  1.4024  1.4024  1.2348  1.7083  1.7083  1.4955  1.4955  1.6648  1.7516  2.1045
  2.1045  2.1324  2.1324  2.3944  2.3944  2.6283  2.6283  2.4116  2.4116  2.5791
  2.5136  2.5136  2.3690  2.3690  2.3677

  free energy =  -0.618758532967E+02  energy without entropy=  -0.618802064763E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7645: real time    0.7645
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    1.0077: real time    1.0077

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.2833211E-03  (-0.2702754E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6183182 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8621
  3.7411  0.4790  3.1509  0.6279  1.3986  1.3986  0.8136  0.9083  0.9083  1.0384
  1.0384  1.1183  1.1183  1.2431  1.7405  1.7405  1.4962  1.6009  1.6009  1.7490
  2.0716  2.0716  2.4198  2.4198  2.1743  2.1743  2.6284  2.6284  2.4118  2.4118
  2.5646  2.5090  2.5090  2.3802  2.3802  2.3705

  free energy =  -0.618761366178E+02  energy without entropy=  -0.618804859606E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8658: real time    0.8658
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    1.1062: real time    1.1062

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.2035881E-04  (-0.1048766E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6183460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8394
  3.7409  0.5556  0.5556  3.1394  0.6798  0.6798  0.8754  1.3776  1.3776  1.0520
  1.0520  1.0994  1.0994  1.2136  1.4207  1.4207  1.4989  1.7543  1.7543  1.8172
  1.8172  1.9909  1.9909  2.4258  2.4258  2.6422  2.6422  2.4188  2.4188  2.1697
  2.5473  2.5118  2.5118  2.2362  2.3728  2.3728  2.3983

  free energy =  -0.618761569766E+02  energy without entropy=  -0.618805084335E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1548: real time    0.1548
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6488: real time    0.6488
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0326: real time    0.0326
    --------------------------------------------
      LOOP:  cpu time    0.8933: real time    0.8933

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.6542170E-05  (-0.1185810E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6183439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8495
  3.7899  3.1759  0.6122  0.6122  0.8704  0.8704  0.7217  0.8347  1.0073  1.0073
  1.1142  1.1142  1.4319  1.4319  1.2455  1.7205  1.7205  1.4937  1.5556  1.5556
  1.7735  2.8692  1.9348  2.0801  2.0801  2.4269  2.4269  2.3089  2.3089  2.6163
  2.5176  2.5176  2.5160  2.4661  2.4661  2.3507  2.3507  2.3849

  free energy =  -0.618761635188E+02  energy without entropy=  -0.618805155476E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1588: real time    0.1588
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5718: real time    0.5718
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7325: real time    0.7325

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.5030815E-06  (-0.3312408E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6183439 magnetization 

  free energy =  -0.618761630157E+02  energy without entropy=  -0.618805142446E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0539: real time    0.0539
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1632: real time    0.1632
    STRESS:  cpu time    0.4429: real time    0.4429
    FORCOR:  cpu time    0.1647: real time    0.1720
    FORHAR:  cpu time    0.0441: real time    0.0441
    MIXING:  cpu time    0.0304: real time    0.0304
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.60071

 E6    (eV) :    -0.4117
 E8    (eV) :    -0.1890
 % E8        : 31.46
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4606.88094  4867.80692 -5629.91979    84.72596    -3.14652    -4.94378
  Hartree  4666.42534  4743.76829 -4597.66067    22.00528    -0.93219    -1.53182
  E(xc)    -113.47398  -113.03963  -117.30397     0.31696    -0.01021    -0.01716
  Local   -9624.48855 -9938.65684  9825.38951   -96.65581     3.94323     6.00360
  n-local   -14.37376   -19.20673   -20.16835    -0.67786     0.11811     0.00813
  augment    -2.36050    -2.42261    -2.14234    -0.06244    -0.00038     0.00117
  Kinetic   439.47994   447.42720   532.24056    -5.54673     0.12728     0.48854
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.46382    -0.49683    -0.00148     0.03938     0.00165     0.00205
  -------------------------------------------------------------------------------------
  Total     -32.99204    -5.43787    -0.18416     4.14473     0.10097     0.01074
  in kB     -94.33251   -15.54822    -0.52657    11.85082     0.28871     0.03070
  external pressure =      -36.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.24 kB
  total pressure  =    -35.56 kB
  Total+kin.   -92.625     -13.932      -0.131      11.354       0.358       0.452


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.47686848 eV

  energy  without entropy=      -62.48121971  energy(sigma->0) =      -62.47795629
  enthalpy is  TOTEN    =       -62.47683351 eV   P V=        0.00003497

 d Force = 0.4486233E-01[ 0.319E-01, 0.578E-01]  d Energy = 0.4494093E-01-0.786E-04
 d Force =-0.1651379E+01[-0.170E+01,-0.160E+01]  d Ewald  =-0.1651508E+01 0.129E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.476834  see above
  kinetic energy EKIN   =         0.668177
  kin. lattice  EKIN_LAT=         0.000000  (temperature  646.15 K)
  nose potential ES     =         0.018095
  nose kinetic   EPS    =         0.002432
  ---------------------------------------------------
  total energy   ETOTAL =       -61.788130 eV

  maximum distance moved by ions :      0.46E-02


 mean value of Nose-termostat <S>:     0.027 mean value of <T> :   494.678
 mean temperature <T/S>/<1/S>  :   490.340

    WAVPRE:  cpu time    0.0346: real time    0.0346
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    6.7149: real time    6.7224


--------------------------------------- Iteration    111(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1620: real time    0.1621
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6262: real time    0.6267
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8533: real time    0.8539

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3633560E-01  (-0.2541120E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6207330 magnetization 

  free energy =  -0.619124991192E+02  energy without entropy=  -0.619173477596E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7570: real time    0.7571
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0006: real time    1.0006

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.2632056E-03  (-0.4016845E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6209741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8686
  3.3302  0.6021  0.8311  0.8311  0.7704  0.7704  0.8324  2.8114  2.8114  2.7687
  2.7687  1.1224  1.1224  1.0806  1.1352  1.4606  1.5297  1.5297  1.6856  1.6856
  1.8947  1.8947  2.3368  2.3368  2.0910  2.0910  2.0361  2.1988  2.5461  2.5263
  2.3332  2.3868  2.3868  2.4477  2.4140

  free energy =  -0.619122359136E+02  energy without entropy=  -0.619171760266E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1578
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7676: real time    0.7679
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    1.0093: real time    1.0095

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.3377420E-03  (-0.2846587E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6210202 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8482
  3.3352  0.6293  0.6293  0.7288  0.7288  0.9527  0.9527  0.8165  1.0895  1.0895
  1.1975  1.3733  1.3733  1.5227  1.5227  1.6621  1.6621  1.9599  1.9599  2.7907
  2.7907  2.7752  2.7752  2.3714  2.3714  2.0240  2.0240  2.1638  2.1638  2.5342
  2.5342  2.4852  2.3369  2.3960  2.3960  2.4162

  free energy =  -0.619125736556E+02  energy without entropy=  -0.619175144522E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8727: real time    0.8727
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0558
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    1.1141: real time    1.1142

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.1516601E-04  (-0.1089157E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6210464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8328
  3.3357  0.6649  0.6649  0.6644  0.6644  0.9969  0.9969  0.8414  0.8414  1.1892
  1.1892  1.1616  1.5321  1.5321  1.3432  1.5076  1.7023  1.7023  1.9443  1.9443
  2.8122  2.8122  2.7486  2.7486  2.3606  2.3606  2.0545  2.0545  2.1498  2.1498
  2.5332  2.5332  2.3298  2.4701  2.4296  2.4296  2.4174

  free energy =  -0.619125888216E+02  energy without entropy=  -0.619175279853E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1613: real time    0.1613
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6402: real time    0.6403
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0282: real time    0.0282
    --------------------------------------------
      LOOP:  cpu time    0.8878: real time    0.8880

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.1791429E-05  (-0.9736474E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6210455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8353
  3.4083  0.7441  0.7441  0.6947  0.6947  0.8024  0.8024  0.7830  0.9279  1.1865
  1.1865  1.1657  1.2236  1.3281  1.5782  1.5782  2.0165  2.0165  1.7517  1.7517
  2.7881  2.7881  2.7243  2.7243  2.4200  2.4200  1.8116  1.9447  2.1864  2.1864
  2.1700  2.5308  2.5308  2.3296  2.4915  2.4498  2.4498  2.4107

  free energy =  -0.619125870302E+02  energy without entropy=  -0.619175260977E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5798: real time    0.5798
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7403: real time    0.7403

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.9686964E-06  (-0.2833702E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6210455 magnetization 

  free energy =  -0.619125879989E+02  energy without entropy=  -0.619175266320E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0542: real time    0.0542
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1635: real time    0.1635
    STRESS:  cpu time    0.4496: real time    0.4496
    FORCOR:  cpu time    0.1632: real time    0.1632
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0290: real time    0.0290
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.60049

 E6    (eV) :    -0.4116
 E8    (eV) :    -0.1889
 % E8        : 31.46
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4608.12755  4867.95608 -5629.56601    83.69766    -3.53243    -5.67410
  Hartree  4667.21977  4744.09309 -4597.09699    21.92598    -0.91559    -1.81529
  E(xc)    -113.54296  -113.10295  -117.36573     0.31217    -0.01206    -0.01906
  Local   -9626.66095 -9938.74127  9824.39431   -95.64867     4.24547     6.93279
  n-local   -14.63953   -19.33416   -20.31921    -0.77861     0.14457     0.00026
  augment    -2.36957    -2.44059    -2.15329    -0.06256    -0.00006     0.00151
  Kinetic   440.75235   447.17601   532.52697    -5.03153     0.20732     0.58700
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.46699    -0.49551    -0.00146     0.03651     0.00213     0.00227
  -------------------------------------------------------------------------------------
  Total     -32.19799    -5.50694    -0.19905     4.45095     0.13934     0.01538
  in kB     -92.06210   -15.74572    -0.56914    12.72638     0.39840     0.04397
  external pressure =      -36.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.32 kB
  total pressure  =    -34.81 kB
  Total+kin.   -90.146     -14.073      -0.210      12.398       0.510       0.456


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.51307716 eV

  energy  without entropy=      -62.51801579  energy(sigma->0) =      -62.51431182
  enthalpy is  TOTEN    =       -62.51304218 eV   P V=        0.00003497

 d Force = 0.3608273E-01[ 0.218E-01, 0.503E-01]  d Energy = 0.3620868E-01-0.126E-03
 d Force =-0.1749326E+01[-0.180E+01,-0.170E+01]  d Ewald  =-0.1749545E+01 0.219E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1566: real time    0.1566


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.513042  see above
  kinetic energy EKIN   =         0.703064
  kin. lattice  EKIN_LAT=         0.000000  (temperature  679.89 K)
  nose potential ES     =         0.018583
  nose kinetic   EPS    =         0.003029
  ---------------------------------------------------
  total energy   ETOTAL =       -61.788367 eV

  maximum distance moved by ions :      0.46E-02

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0370: real time    0.0370
     LOOP+:  cpu time    6.7562: real time    6.7574


--------------------------------------- Iteration    112(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6337: real time    0.6337
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8570: real time    0.8571

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2478542E-01  (-0.2592872E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6230738 magnetization 

  free energy =  -0.619373724487E+02  energy without entropy=  -0.619427796721E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7582: real time    0.7583
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.0003: real time    1.0003

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.8517057E-04  (-0.3912412E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6234200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8620
  0.6267  0.7252  0.7252  1.0265  1.0265  0.8315  0.8978  0.8978  1.0359  3.0957
  1.4075  1.4075  1.6317  1.6317  1.4851  1.5145  2.7666  2.7666  1.9051  1.9051
  2.2261  2.2261  2.6835  2.3652  2.3652  2.5501  2.5501  2.5519  2.4284  2.4284
  2.2097  2.2097  2.3430  2.3430  2.3788

  free energy =  -0.619372872781E+02  energy without entropy=  -0.619427530264E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1615: real time    0.1615
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7617: real time    0.7617
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    1.0061: real time    1.0061

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.2679571E-03  (-0.2799942E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6234647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8426
  0.7359  0.7359  0.5961  0.7338  0.7338  1.0328  1.0328  0.8429  0.9658  1.0199
  1.4530  1.4530  1.6895  1.6895  3.0890  1.4650  1.7370  2.7822  2.7822  1.8804
  2.1851  2.1851  2.6725  2.3083  2.3083  2.1533  2.2210  2.2210  2.5538  2.5280
  2.4863  2.4863  2.4220  2.4220  2.3652  2.3652

  free energy =  -0.619375552352E+02  energy without entropy=  -0.619430230660E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8793: real time    0.8794
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    1.1219: real time    1.1219

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.1577210E-04  (-0.1050491E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6234904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8303
  3.1071  0.7438  0.7438  0.5594  0.9406  0.9406  0.7557  0.7557  0.9830  1.0093
  1.1182  1.1182  1.7442  1.7442  1.5156  1.5156  1.4812  2.7533  2.7533  1.7655
  2.6997  1.9213  2.1017  2.1017  2.5863  2.5494  2.5494  2.3430  2.3430  2.2152
  2.2152  2.4070  2.4070  2.4359  2.3244  2.3244  2.1481

  free energy =  -0.619375710073E+02  energy without entropy=  -0.619430389659E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1580
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6430: real time    0.6430
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.8861: real time    0.8861

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.8607722E-05  (-0.1212085E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6234895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8436
  0.5421  0.7379  0.7379  0.9356  0.9356  0.6982  0.8132  0.8677  0.8677  1.1442
  1.1442  3.0691  1.4106  1.4106  1.5129  2.1064  2.1064  1.6961  1.6961  2.8225
  2.8225  1.8576  2.7372  1.9827  2.3528  2.3528  2.0668  2.4077  2.4077  2.2274
  2.2274  2.6050  2.5041  2.5041  2.5468  2.4394  2.4159  2.3428

  free energy =  -0.619375796150E+02  energy without entropy=  -0.619430475026E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1667: real time    0.1667
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5862: real time    0.5863
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    0.8396: real time    0.8396

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1180133E-04  (-0.8246254E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6234894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8421
  0.5074  0.5590  0.7464  0.7464  0.6799  0.9706  0.9706  0.8041  3.2068  0.9475
  1.1928  1.1928  1.1813  1.4000  1.4000  2.0500  2.0500  1.6971  1.6971  2.8580
  2.8580  1.8576  2.6485  2.6485  2.0024  2.0024  2.2901  2.2901  2.6083  2.5341
  2.5341  2.3890  2.3890  2.4287  2.4287  2.3670  2.2120  2.2120  2.2838

  free energy =  -0.619375914163E+02  energy without entropy=  -0.619430602882E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1571
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5825: real time    0.5825
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.8251: real time    0.8251

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1900454E-05  (-0.3879579E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6234904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8705
  0.6446  0.6446  1.0735  1.0735  0.5963  0.7128  3.1966  0.9064  0.9064  1.0885
  1.0885  1.8806  1.8806  1.4025  1.8920  1.8920  1.6310  2.8203  1.9863  1.9863
  2.6896  2.5450  2.5450  2.5750  2.5750  2.5336  2.4466  2.4466  2.2900  2.2900
  2.2145  2.2145  2.2755  2.2755  2.2458

  free energy =  -0.619375933168E+02  energy without entropy=  -0.619430625453E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1563: real time    0.1563
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5800: real time    0.5800
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7383: real time    0.7383

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3258310E-06  (-0.1480743E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6234904 magnetization 

  free energy =  -0.619375936426E+02  energy without entropy=  -0.619430629142E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1659: real time    0.1659
    STRESS:  cpu time    0.4662: real time    0.4663
    FORCOR:  cpu time    0.1654: real time    0.1654
    FORHAR:  cpu time    0.0436: real time    0.0436
    MIXING:  cpu time    0.0244: real time    0.0244
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.60012

 E6    (eV) :    -0.4113
 E8    (eV) :    -0.1888
 % E8        : 31.46
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4609.43677  4868.08518 -5629.17658    82.12839    -3.87926    -6.43226
  Hartree  4668.07446  4744.37937 -4596.48847    21.79754    -0.87377    -2.10145
  E(xc)    -113.60955  -113.16373  -117.42547     0.30623    -0.01363    -0.02091
  Local   -9628.96219 -9938.77178  9823.31236   -94.17536     4.47366     7.88010
  n-local   -14.89724   -19.43018   -20.45414    -0.88569     0.17053    -0.00727
  augment    -2.37744    -2.45754    -2.16320    -0.06161     0.00039     0.00193
  Kinetic   441.99269   446.91855   532.80147    -4.47923     0.27816     0.68721
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.47001    -0.49326    -0.00145     0.03316     0.00259     0.00241
  -------------------------------------------------------------------------------------
  Total     -31.43016    -5.55104    -0.21312     4.66344     0.15866     0.00977
  in kB     -89.86669   -15.87181    -0.60936    13.33395     0.45365     0.02794
  external pressure =      -35.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.37 kB
  total pressure  =    -34.08 kB
  Total+kin.   -87.726     -14.215      -0.290      13.171       0.586       0.414


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.53771622 eV

  energy  without entropy=      -62.54318549  energy(sigma->0) =      -62.53908354
  enthalpy is  TOTEN    =       -62.53768125 eV   P V=        0.00003497

 d Force = 0.2454221E-01[ 0.979E-02, 0.393E-01]  d Energy = 0.2463906E-01-0.969E-04
 d Force =-0.1827432E+01[-0.188E+01,-0.178E+01]  d Ewald  =-0.1827760E+01 0.329E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1602: real time    0.1602


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.537681  see above
  kinetic energy EKIN   =         0.726463
  kin. lattice  EKIN_LAT=         0.000000  (temperature  702.52 K)
  nose potential ES     =         0.019126
  nose kinetic   EPS    =         0.003746
  ---------------------------------------------------
  total energy   ETOTAL =       -61.788346 eV

  maximum distance moved by ions :      0.44E-02

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0371: real time    0.0371
     LOOP+:  cpu time    8.4503: real time    8.4506


--------------------------------------- Iteration    113(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1567
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6174: real time    0.6174
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8386: real time    0.8386

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1384601E-01  (-0.2589857E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6250052 magnetization 

  free energy =  -0.619514393289E+02  energy without entropy=  -0.619567664275E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1681: real time    0.1681
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7529: real time    0.7529
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    1.0036: real time    1.0036

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.2190433E-03  (-0.3689831E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6254517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8547
  3.5712  0.6975  0.6975  0.8645  0.8645  0.5608  0.6758  0.6758  1.2531  1.2531
  1.0970  1.0970  1.2694  2.0131  2.0131  1.7081  1.7081  2.8128  1.8688  1.8688
  2.6026  2.6026  1.8494  2.6747  2.6448  2.6081  2.4828  2.4828  2.0279  2.0279
  2.2799  2.2799  2.4108  2.3144  2.3144  2.2247  2.2247

  free energy =  -0.619516583722E+02  energy without entropy=  -0.619570586340E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1642: real time    0.1642
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7213: real time    0.7213
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0569: real time    0.0569
    MIXING:  cpu time    0.0305: real time    0.0305
    --------------------------------------------
      LOOP:  cpu time    0.9749: real time    0.9749

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.2376640E-03  (-0.2527977E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6254953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8316
  3.5712  0.8958  0.8958  0.5107  0.6258  0.6800  0.6800  0.9434  0.9434  1.0464
  1.0464  1.1549  1.2060  1.5859  1.5859  1.9869  1.9869  2.8229  1.6728  2.5998
  2.5998  1.7829  1.9171  1.9171  2.6878  2.6013  2.6248  2.4922  2.4922  2.2915
  2.2915  2.4134  2.3235  2.3235  2.0152  2.0152  2.1862  2.1862

  free energy =  -0.619518960362E+02  energy without entropy=  -0.619572986255E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1624: real time    0.1624
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.9017: real time    0.9018
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0299: real time    0.0299
    --------------------------------------------
      LOOP:  cpu time    1.1545: real time    1.1546

 eigenvalue-minimisations  :   288
 total energy-change (2. order) :-0.2919021E-04  (-0.1240367E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6255270 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8229
  3.5930  0.9497  0.9497  0.6434  0.6434  0.5725  0.6248  0.8754  0.8754  1.1906
  1.1906  1.1056  1.1056  1.1712  1.9608  1.9608  1.6821  1.6821  2.9430  1.6638
  1.7782  1.8843  1.8843  2.7193  2.6635  2.5615  2.5329  2.5329  2.4778  2.4778
  2.3950  2.3950  2.0411  2.0411  2.1863  2.1863  2.3243  2.3148  2.3148

  free energy =  -0.619519252264E+02  energy without entropy=  -0.619573283201E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.6957: real time    0.6959
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0637: real time    0.0637
    MIXING:  cpu time    0.0307: real time    0.0307
    --------------------------------------------
      LOOP:  cpu time    0.9539: real time    0.9541

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.4278491E-05  (-0.1644747E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6255265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8680
  3.6580  1.0150  1.0150  1.1489  1.1489  0.6431  0.6431  0.7121  0.7121  0.7599
  2.4650  2.4650  1.1524  1.1524  1.5853  1.5853  1.6789  1.6789  2.7218  2.6879
  2.6879  1.8979  2.5802  2.5802  2.0855  2.0855  2.1439  2.1439  2.3520  2.3520
  2.4923  2.3846  2.3846  2.3309  2.2480

  free energy =  -0.619519295049E+02  energy without entropy=  -0.619573309724E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5961: real time    0.5961
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.8360: real time    0.8360

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.8638289E-05  (-0.4110463E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6255250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8541
  3.9108  0.9900  0.9900  0.5939  0.5939  0.6438  0.7005  1.1589  1.1589  0.9334
  0.9334  2.2762  2.2762  1.1601  1.4785  1.4785  2.9466  1.4244  1.4244  1.8797
  2.6495  2.6495  2.0344  2.0344  2.1709  2.1709  2.6348  2.5984  2.3545  2.3545
  2.4934  2.4154  2.4154  2.3076  2.3076  2.2047

  free energy =  -0.619519381432E+02  energy without entropy=  -0.619573391348E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1630: real time    0.1630
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5806: real time    0.5806
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0268: real time    0.0268
    --------------------------------------------
      LOOP:  cpu time    0.8280: real time    0.8280

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3958447E-05  (-0.3149325E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6255248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8664
  4.0471  0.8760  0.8760  1.1012  1.1012  0.5837  0.6002  0.7025  0.9155  0.9155
  1.0924  1.0924  1.1165  2.3991  2.3991  1.4405  1.4405  2.9732  1.7683  1.8410
  1.8410  2.1049  2.1049  2.6527  2.6527  2.6564  2.5859  2.3156  2.3156  2.4894
  2.4644  2.4644  2.0961  2.1931  2.2947  2.2947  2.2494

  free energy =  -0.619519421017E+02  energy without entropy=  -0.619573436639E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1601
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5881: real time    0.5881
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.8338: real time    0.8338

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1190955E-05  (-0.3135213E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6255259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8527
  4.0377  0.9182  0.9182  0.5306  0.6250  0.6250  0.7173  1.1017  1.1017  2.3908
  2.3908  0.9381  1.0469  1.0469  1.2168  1.2168  1.4687  1.4687  3.0405  1.7493
  1.8258  2.0054  2.0054  2.6689  2.6689  2.6735  2.0970  2.0970  2.3449  2.3449
  2.5319  2.5319  2.4941  2.3746  2.3746  2.1983  2.3089  2.3089

  free energy =  -0.619519432926E+02  energy without entropy=  -0.619573450975E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5823: real time    0.5826
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7424: real time    0.7427

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5429210E-06  (-0.8181579E-08)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6255259 magnetization 

  free energy =  -0.619519438355E+02  energy without entropy=  -0.619573454511E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1627: real time    0.1627
    STRESS:  cpu time    0.4383: real time    0.4386
    FORCOR:  cpu time    0.1738: real time    0.1739
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0282: real time    0.0282
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59958

 E6    (eV) :    -0.4109
 E8    (eV) :    -0.1886
 % E8        : 31.46
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4610.97951  4868.00385 -5628.77333    80.13892    -4.18109    -7.20977
  Hartree  4668.97577  4744.61158 -4595.84618    21.65418    -0.80738    -2.39114
  E(xc)    -113.66866  -113.21807  -117.47935     0.29952    -0.01486    -0.02270
  Local   -9631.50924 -9938.62569  9822.18767   -92.39401     4.62696     8.84403
  n-local   -15.13855   -19.48842   -20.56584    -0.99720     0.19640    -0.01312
  augment    -2.38380    -2.47175    -2.17148    -0.05947     0.00087     0.00241
  Kinetic   443.12840   446.66615   533.04083    -3.90655     0.33183     0.78269
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.47320    -0.49009    -0.00143     0.02924     0.00304     0.00244
  -------------------------------------------------------------------------------------
  Total     -30.70742    -5.63009    -0.22676     4.76464     0.15577    -0.00516
  in kB     -87.80019   -16.09783    -0.64837    13.62329     0.44539    -0.01476
  external pressure =      -34.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.41 kB
  total pressure  =    -33.44 kB
  Total+kin.   -85.429     -14.529      -0.371      13.609       0.573       0.331


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.55151967 eV

  energy  without entropy=      -62.55692128  energy(sigma->0) =      -62.55287007
  enthalpy is  TOTEN    =       -62.55148469 eV   P V=        0.00003497

 d Force = 0.1375030E-01[-0.650E-03, 0.282E-01]  d Energy = 0.1380345E-01-0.531E-04
 d Force =-0.1864249E+01[-0.190E+01,-0.183E+01]  d Ewald  =-0.1864663E+01 0.414E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1592


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.551485  see above
  kinetic energy EKIN   =         0.739044
  kin. lattice  EKIN_LAT=         0.000000  (temperature  714.68 K)
  nose potential ES     =         0.019727
  nose kinetic   EPS    =         0.004575
  ---------------------------------------------------
  total energy   ETOTAL =       -61.788139 eV

  maximum distance moved by ions :      0.41E-02

    WAVPRE:  cpu time    0.0360: real time    0.0361
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time    9.3200: real time    9.3212


--------------------------------------- Iteration    114(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.6136: real time    0.6137
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0535: real time    0.0535
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8350: real time    0.8351

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.6064630E-02  (-0.2552718E+00)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6264112 magnetization 

  free energy =  -0.619580079222E+02  energy without entropy=  -0.619619701921E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7663: real time    0.7664
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0536: real time    0.0536
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.0072: real time    1.0073

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.6349944E-03  (-0.3413394E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6269174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8221
  3.7620  0.8522  0.8522  0.5405  0.6445  0.7928  0.7928  1.0573  1.0573  0.9778
  0.9778  1.4193  1.4193  2.3127  2.3127  1.2797  2.7375  2.7375  2.7896  1.7037
  1.7037  1.7296  1.9356  1.9356  2.5488  2.4544  2.4544  2.1839  2.1839  2.2564
  2.2564  2.3788  2.3788  2.3401  2.0146

  free energy =  -0.619586429167E+02  energy without entropy=  -0.619627652336E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1568: real time    0.1568
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7062: real time    0.7067
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.9478: real time    0.9483

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.1901460E-03  (-0.2022772E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6269791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7943
  3.7643  0.6367  0.6367  0.5431  0.8438  0.8438  0.6959  0.6959  1.1194  1.1194
  1.0797  1.0797  1.4596  1.4596  2.2937  2.2937  1.2643  2.8186  2.7121  2.7121
  1.6944  1.6944  1.7671  1.9723  1.9723  2.0063  2.5479  2.0794  2.4489  2.4489
  2.2769  2.2769  2.3814  2.3814  2.3448  2.2295

  free energy =  -0.619588330627E+02  energy without entropy=  -0.619629594409E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1614
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8679: real time    0.8680
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    1.1120: real time    1.1121

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.2067218E-04  (-0.8538294E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6270014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7735
  3.7636  0.6488  0.6488  0.4856  0.6831  0.6831  0.8872  0.8872  0.7654  1.0790
  1.0790  1.1217  1.1217  1.4203  1.4203  2.3125  2.3125  1.3905  2.8159  2.7417
  2.7417  2.0236  2.0236  2.5436  2.4577  2.4577  2.2791  2.2791  2.3642  2.3642
  2.3382  2.2275  2.1324  1.9775  1.6485  1.7396  1.7522

  free energy =  -0.619588537348E+02  energy without entropy=  -0.619629771585E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1607
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6242: real time    0.6245
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7868: real time    0.7871

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.8569282E-06  (-0.1098784E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6270014 magnetization 

  free energy =  -0.619588545918E+02  energy without entropy=  -0.619629779362E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0556: real time    0.0556
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1618: real time    0.1618
    STRESS:  cpu time    0.4403: real time    0.4403
    FORCOR:  cpu time    0.1655: real time    0.1655
    FORHAR:  cpu time    0.0517: real time    0.0517
    MIXING:  cpu time    0.0308: real time    0.0308
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59883

 E6    (eV) :    -0.4104
 E8    (eV) :    -0.1884
 % E8        : 31.46
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4612.88785  4867.55413 -5628.37878    77.87979    -4.42167    -7.99299
  Hartree  4669.91008  4744.78853 -4595.19367    21.53941    -0.71576    -2.68415
  E(xc)    -113.71613  -113.26251  -117.52380     0.29274    -0.01574    -0.02442
  Local   -9634.39373 -9938.22461  9821.08626   -90.50461     4.69430     9.81633
  n-local   -15.35857   -19.50141   -20.64382    -1.11260     0.22190    -0.01686
  augment    -2.38832    -2.48152    -2.17773    -0.05612     0.00137     0.00293
  Kinetic   444.13630   446.39582   533.21150    -3.32758     0.36296     0.86963
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.47686    -0.48605    -0.00142     0.02471     0.00346     0.00235
  -------------------------------------------------------------------------------------
  Total     -30.01702    -5.83527    -0.23910     4.73573     0.13082    -0.02718
  in kB     -85.82617   -16.68448    -0.68365    13.54065     0.37404    -0.07771
  external pressure =      -34.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.42 kB
  total pressure  =    -32.98 kB
  Total+kin.   -83.229     -15.255      -0.446      13.646       0.473       0.218


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.55768777 eV

  energy  without entropy=      -62.56181111  energy(sigma->0) =      -62.55871860
  enthalpy is  TOTEN    =       -62.55765279 eV   P V=        0.00003497

 d Force = 0.6127394E-02[-0.748E-02, 0.197E-01]  d Energy = 0.6168101E-02-0.407E-04
 d Force =-0.1852760E+01[-0.188E+01,-0.183E+01]  d Ewald  =-0.1853187E+01 0.427E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1673: real time    0.1673


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.557653  see above
  kinetic energy EKIN   =         0.743811
  kin. lattice  EKIN_LAT=         0.000000  (temperature  719.29 K)
  nose potential ES     =         0.020390
  nose kinetic   EPS    =         0.005505
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787947 eV

  maximum distance moved by ions :      0.38E-02

    WAVPRE:  cpu time    0.0356: real time    0.0356
    FEWALD:  cpu time    0.0006: real time    0.0006
    ORTHCH:  cpu time    0.0407: real time    0.0407
     LOOP+:  cpu time    5.8584: real time    5.8596


--------------------------------------- Iteration    115(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1667: real time    0.1667
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.6213: real time    0.6213
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0576: real time    0.0576
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8544: real time    0.8544

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1642373E-02  (-0.2510667E+00)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6271266 magnetization 

  free energy =  -0.619604961076E+02  energy without entropy=  -0.619628246831E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1620: real time    0.1622
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7891: real time    0.7892
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0285: real time    0.0285
    --------------------------------------------
      LOOP:  cpu time    1.0363: real time    1.0366

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.8710080E-03  (-0.3223006E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6276597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7715
  3.8765  2.9735  2.9735  0.3188  0.6846  0.6846  0.5435  0.6763  0.6763  0.8778
  0.8778  0.9264  0.9264  1.0488  1.0488  1.4966  1.4966  1.3043  1.3043  2.7434
  2.7434  1.6034  1.6742  1.7887  2.0703  2.0703  1.9888  1.9888  2.5177  2.5177
  2.5493  2.5211  2.1414  2.1414  2.1402  2.1402  2.3275  2.3275  2.3778

  free energy =  -0.619613671156E+02  energy without entropy=  -0.619638647289E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1544: real time    0.1544
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7636: real time    0.7636
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    1.0042: real time    1.0042

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1734774E-03  (-0.1771253E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6277486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7424
  0.4635  0.4635  3.0649  0.8472  0.8472  0.9873  0.9873  0.7535  0.7535  0.8070
  1.0483  1.0483  1.1532  1.1532  1.5633  1.5633  1.5753  2.7513  2.7513  2.7070
  2.7070  2.6278  2.3495  2.3495  2.0381  2.0381  1.9065  1.9065  2.4288  2.3922
  2.2906  2.2906  2.1811  2.1811  2.0079

  free energy =  -0.619615405930E+02  energy without entropy=  -0.619640427759E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1555: real time    0.1555
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.9180: real time    0.9180
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0258: real time    0.0258
    --------------------------------------------
      LOOP:  cpu time    1.1573: real time    1.1573

 eigenvalue-minimisations  :   288
 total energy-change (2. order) :-0.2790782E-04  (-0.8164394E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6277648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7382
  0.4690  0.4690  0.9795  0.9795  3.0733  0.6460  0.6460  1.0476  1.0476  0.8223
  0.8223  1.1138  1.1138  1.0958  1.3745  1.3745  1.6597  1.6597  2.7527  2.7527
  2.0484  2.0484  2.6897  2.6281  2.5903  2.5903  2.3783  2.3783  1.8573  2.1924
  2.1924  2.0042  2.0969  2.3894  2.2953  2.2953

  free energy =  -0.619615685009E+02  energy without entropy=  -0.619640717849E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5826: real time    0.5826
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    0.8265: real time    0.8265

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.8009019E-05  (-0.9717546E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6277651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7395
  0.5650  0.5650  3.0580  0.9552  0.9552  0.5600  0.6543  0.6543  0.8129  0.9712
  0.9712  1.1898  1.1898  1.0516  1.3607  1.3607  1.6547  1.6547  2.7795  2.7795
  1.6328  2.0708  2.0708  2.4148  2.4148  2.6249  2.6249  2.6269  1.9092  1.9858
  2.5318  2.1875  2.1875  2.2795  2.2795  2.3586  2.4198

  free energy =  -0.619615765099E+02  energy without entropy=  -0.619640801918E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1568: real time    0.1568
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5799: real time    0.5799
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0580: real time    0.0580
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.8241: real time    0.8241

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3479867E-05  (-0.6985889E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6277638 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7401
  0.6744  0.6744  0.5318  0.6482  0.6482  0.9500  0.9500  0.7636  0.8378  0.9147
  0.9147  1.1207  1.1207  1.3235  1.3235  3.0243  1.4763  1.7077  1.7077  2.1177
  2.1177  2.7824  2.7824  1.7868  1.8660  2.4721  2.4721  2.5842  2.5842  2.6135
  2.5756  2.1660  2.1660  2.3799  2.3799  2.3160  2.3160  2.3308

  free energy =  -0.619615799897E+02  energy without entropy=  -0.619640840500E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1607
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5751: real time    0.5753
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7378: real time    0.7380

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.9210557E-06  (-0.1842565E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6277638 magnetization 

  free energy =  -0.619615809108E+02  energy without entropy=  -0.619640847253E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0664
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1652: real time    0.1652
    STRESS:  cpu time    0.4442: real time    0.4442
    FORCOR:  cpu time    0.1632: real time    0.1632
    FORHAR:  cpu time    0.0420: real time    0.0420
    MIXING:  cpu time    0.0281: real time    0.0281
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59790

 E6    (eV) :    -0.4098
 E8    (eV) :    -0.1881
 % E8        : 31.46
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4615.23788  4866.64819 -5628.01458    75.53258    -4.57702    -8.76658
  Hartree  4670.85417  4744.90924 -4594.53753    21.50302    -0.59623    -2.97897
  E(xc)    -113.74962  -113.29432  -117.55651     0.28714    -0.01623    -0.02604
  Local   -9637.65377 -9937.52390  9820.04061   -88.73623     4.65257    10.78181
  n-local   -15.55712   -19.45143   -20.67910    -1.23444     0.24554    -0.01992
  augment    -2.39024    -2.48578    -2.18149    -0.05113     0.00187     0.00348
  Kinetic   445.05982   446.01628   533.29611    -2.75243     0.37347     0.95070
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.48112    -0.48119    -0.00140     0.01959     0.00386     0.00212
  -------------------------------------------------------------------------------------
  Total     -29.29764    -6.28055    -0.25153     4.56809     0.08783    -0.05340
  in kB     -83.76929   -17.95767    -0.71920    13.06132     0.25113    -0.15269
  external pressure =      -34.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.42 kB
  total pressure  =    -32.72 kB
  Total+kin.   -80.962     -16.692      -0.518      13.254       0.303       0.090


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.55947900 eV

  energy  without entropy=      -62.56198281  energy(sigma->0) =      -62.56010495
  enthalpy is  TOTEN    =       -62.55944402 eV   P V=        0.00003497

 d Force = 0.1760294E-02[-0.112E-01, 0.147E-01]  d Energy = 0.1791230E-02-0.309E-04
 d Force =-0.1807924E+01[-0.182E+01,-0.179E+01]  d Ewald  =-0.1808282E+01 0.358E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1558: real time    0.1558


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.559444  see above
  kinetic energy EKIN   =         0.743897
  kin. lattice  EKIN_LAT=         0.000000  (temperature  719.38 K)
  nose potential ES     =         0.021114
  nose kinetic   EPS    =         0.006525
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787909 eV

  maximum distance moved by ions :      0.34E-02

    WAVPRE:  cpu time    0.0358: real time    0.0358
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    7.5987: real time    7.5993


--------------------------------------- Iteration    116(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1607
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.6096: real time    0.6098
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8328: real time    0.8330

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1429646E-02  (-0.2485269E+00)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6271069 magnetization 

  free energy =  -0.619601503436E+02  energy without entropy=  -0.619617555393E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1513: real time    0.1513
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7795: real time    0.7795
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    1.0163: real time    1.0163

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.8827663E-03  (-0.3219482E-02)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6276907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7191
  0.5235  0.5235  1.1065  1.1065  0.6798  0.7685  0.7685  0.9097  0.9097  2.9362
  2.9362  1.0215  1.0215  1.0024  1.3574  1.3574  1.5923  1.5923  1.3301  2.5957
  2.5957  2.6698  2.6698  1.6476  2.4038  2.4038  2.4965  2.4713  1.8639  1.8639
  2.2940  2.2940  2.1115  2.1115  2.2313

  free energy =  -0.619610331099E+02  energy without entropy=  -0.619627449403E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1527: real time    0.1527
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7508: real time    0.7508
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.9843: real time    0.9843

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1651857E-03  (-0.1681554E-03)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6278060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7061
  0.5316  0.5316  0.5534  1.1704  1.1704  0.7096  0.8267  0.8267  0.9435  0.9435
  1.0100  1.0100  1.0802  1.0802  1.5376  1.5376  1.3301  2.9094  2.9094  2.6567
  2.6567  2.7327  2.7327  1.6800  1.6800  1.8886  2.3532  2.3532  2.0528  2.0528
  2.5066  2.4883  2.3028  2.3028  2.1021  2.2645

  free energy =  -0.619611982956E+02  energy without entropy=  -0.619629116269E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1479: real time    0.1479
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8917: real time    0.8917
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0267: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time    1.1222: real time    1.1223

 eigenvalue-minimisations  :   288
 total energy-change (2. order) :-0.1960021E-04  (-0.8356358E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6278192 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7107
  3.3541  0.5236  0.5236  0.8119  0.8119  0.6872  1.3771  1.3771  1.0442  1.0442
  0.8146  0.8947  0.8947  0.9789  0.9789  0.9898  1.6038  1.6038  1.2759  2.6980
  2.6980  2.8587  1.7620  1.7620  2.6363  2.5868  2.3870  2.3870  2.4811  2.4599
  2.2806  2.2806  1.8895  2.1223  2.1223  2.1625  2.1295

  free energy =  -0.619612178958E+02  energy without entropy=  -0.619629309887E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1494: real time    0.1494
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6297: real time    0.6297
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.8626: real time    0.8626

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.3069993E-05  (-0.1666688E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6278154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7143
  3.3435  0.5449  0.5449  0.9346  0.9346  0.7067  0.7328  0.9973  0.9973  0.8739
  0.8739  0.9223  1.0442  1.0442  1.1988  1.1988  1.2266  1.5390  1.5390  1.7124
  1.7124  2.8237  2.7103  2.7103  1.7809  2.6362  2.5670  2.4681  2.4681  2.3450
  2.3450  2.4790  2.4790  2.0891  2.0891  2.2086  2.2086  2.1122

  free energy =  -0.619612148258E+02  energy without entropy=  -0.619629274952E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5822: real time    0.5822
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0536: real time    0.0536
    MIXING:  cpu time    0.0294: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time    0.8268: real time    0.8268

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1751756E-05  (-0.6900053E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6278125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7105
  3.3967  0.5376  0.5376  0.8386  0.8386  0.7132  0.7132  0.8110  0.8110  1.0052
  1.0052  0.9223  1.1428  1.1428  1.2648  1.2648  1.2189  1.5548  1.5548  2.8757
  2.7094  2.7094  1.6245  1.6245  1.7397  1.7397  2.0849  2.0849  1.9276  2.6039
  2.6039  2.4041  2.4041  2.5388  2.5093  2.2510  2.2510  2.3756  2.3756

  free energy =  -0.619612165776E+02  energy without entropy=  -0.619629296598E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1509: real time    0.1509
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5778: real time    0.5779
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7308: real time    0.7308

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.7950298E-06  (-0.3075219E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6278125 magnetization 

  free energy =  -0.619612173726E+02  energy without entropy=  -0.619629300222E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0540: real time    0.0540
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1640: real time    0.1640
    STRESS:  cpu time    0.4593: real time    0.4595
    FORCOR:  cpu time    0.1665: real time    0.1665
    FORHAR:  cpu time    0.0431: real time    0.0431
    MIXING:  cpu time    0.0270: real time    0.0270
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59679

 E6    (eV) :    -0.4091
 E8    (eV) :    -0.1877
 % E8        : 31.45
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4618.04722  4865.28815 -5627.70007    73.31385    -4.61986    -9.51746
  Hartree  4671.79496  4744.99726 -4593.88038    21.59466    -0.44681    -3.27487
  E(xc)    -113.76833  -113.31296  -117.57695     0.28338    -0.01625    -0.02757
  Local   -9641.29244 -9936.54940  9819.06872   -87.32903     4.47912    11.72952
  n-local   -15.73488   -19.33513   -20.67373    -1.35991     0.26590    -0.02346
  augment    -2.38893    -2.48466    -2.18249    -0.04451     0.00234     0.00404
  Kinetic   445.90822   445.49569   533.30618    -2.21516     0.36516     1.02774
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.48576    -0.47551    -0.00139     0.01405     0.00422     0.00174
  -------------------------------------------------------------------------------------
  Total     -28.53760    -6.99420    -0.25776     4.25733     0.03382    -0.08032
  in kB     -81.59613   -19.99816    -0.73700    12.17276     0.09669    -0.22965
  external pressure =      -34.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.42 kB
  total pressure  =    -32.69 kB
  Total+kin.   -78.605     -18.896      -0.565      12.409       0.092      -0.036


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.55800982 eV

  energy  without entropy=      -62.55972247  energy(sigma->0) =      -62.55843798
  enthalpy is  TOTEN    =       -62.55797485 eV   P V=        0.00003497

 d Force =-0.1477683E-02[-0.144E-01, 0.115E-01]  d Energy =-0.1469174E-02-0.851E-05
 d Force =-0.1763560E+01[-0.178E+01,-0.175E+01]  d Ewald  =-0.1763796E+01 0.236E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1532: real time    0.1532


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.557975  see above
  kinetic energy EKIN   =         0.740439
  kin. lattice  EKIN_LAT=         0.000000  (temperature  716.03 K)
  nose potential ES     =         0.021899
  nose kinetic   EPS    =         0.007628
  ---------------------------------------------------
  total energy   ETOTAL =       -61.788009 eV

  maximum distance moved by ions :      0.36E-02

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    7.5368: real time    7.5373


--------------------------------------- Iteration    117(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1547: real time    0.1547
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6194: real time    0.6196
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8389: real time    0.8391

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.5717022E-02  (-0.2477243E+00)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6264920 magnetization 

  free energy =  -0.619554995557E+02  energy without entropy=  -0.619571639927E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1568: real time    0.1568
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7915: real time    0.7919
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0254: real time    0.0254
    --------------------------------------------
      LOOP:  cpu time    1.0303: real time    1.0308

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.6595309E-03  (-0.3321226E-02)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6271613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7167
  0.4675  0.4675  3.1532  0.8942  0.8942  0.6483  0.6483  0.7402  1.4028  1.4028
  0.9349  0.9349  1.1806  1.1806  2.0603  2.0603  2.8019  2.6731  2.6731  2.6683
  2.5634  2.5634  2.1608  2.1608  2.4187  2.3069  2.3069  1.2305  1.3161  1.4796
  1.6673  1.6673  2.2170  1.8511  1.9598  2.0450

  free energy =  -0.619561590866E+02  energy without entropy=  -0.619578669441E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1563: real time    0.1563
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7261: real time    0.7261
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0271: real time    0.0271
    --------------------------------------------
      LOOP:  cpu time    0.9664: real time    0.9664

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.1974498E-03  (-0.1896468E-03)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6272695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7048
  3.1555  0.4569  0.4569  0.9371  0.9371  0.7030  0.7030  0.7246  0.8044  0.8044
  1.3763  1.3763  1.2236  1.2236  1.1717  1.1717  2.0683  2.0683  2.7822  2.6722
  2.6722  2.6260  2.5810  2.5810  2.4279  2.4279  2.4007  2.1491  2.1491  1.5435
  1.5435  1.5240  1.6010  2.1774  1.8787  1.9427  2.0337

  free energy =  -0.619563565365E+02  energy without entropy=  -0.619580651695E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1598
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8935: real time    0.8935
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0536: real time    0.0536
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.1365: real time    1.1366

 eigenvalue-minimisations  :   288
 total energy-change (2. order) :-0.2026991E-04  (-0.8694291E-05)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6272779 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7025
  3.2064  0.4370  0.6319  0.6319  0.5500  1.0035  1.0035  0.6981  0.6981  0.7756
  1.3405  1.3405  0.9422  1.1982  1.1982  1.2393  1.2393  2.7115  2.7115  2.7043
  1.9566  1.9566  2.5485  2.5485  2.5086  2.5086  2.4512  2.4512  2.3232  2.1254
  2.1254  1.5470  1.6824  1.6824  2.0307  2.0307  1.8700  2.0860

  free energy =  -0.619563768064E+02  energy without entropy=  -0.619580851031E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1607
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5940: real time    0.5940
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0535: real time    0.0535
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    0.8392: real time    0.8392

 eigenvalue-minimisations  :   170
 total energy-change (2. order) :-0.6686135E-05  (-0.1129382E-06)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6272757 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7112
  3.3719  0.4502  0.4502  1.3920  1.3920  0.7097  0.7097  0.6876  0.7321  0.7321
  1.0699  1.0699  0.9244  0.9244  1.2391  1.2391  1.1847  1.3776  1.5974  1.5974
  1.5449  2.0922  2.0922  2.7585  2.7585  2.5813  2.5813  2.5895  2.5895  2.5959
  2.4445  2.4445  2.1864  2.1864  2.3304  1.8910  1.8910  2.1637  2.1637

  free energy =  -0.619563834925E+02  energy without entropy=  -0.619580917474E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1674: real time    0.1675
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5898: real time    0.5899
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.8435: real time    0.8437

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2514843E-05  (-0.5606004E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6272751 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7088
  0.5114  0.5114  0.7725  0.7725  0.6641  1.4581  1.4581  0.7880  1.0707  1.0707
  0.8741  1.0367  1.0367  1.3224  1.3224  1.4858  1.5743  1.5743  2.7582  2.7582
  2.6866  2.6866  2.1689  2.1689  2.5402  2.5402  2.5856  1.9987  1.9987  2.2611
  2.2611  2.0509  2.3393  2.3393  2.3614

  free energy =  -0.619563860074E+02  energy without entropy=  -0.619580942180E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1541: real time    0.1541
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5804: real time    0.5804
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7364: real time    0.7364

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3110781E-06  (-0.3111768E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6272751 magnetization 

  free energy =  -0.619563863185E+02  energy without entropy=  -0.619580944316E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0563: real time    0.0563
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1676: real time    0.1676
    STRESS:  cpu time    0.4416: real time    0.4416
    FORCOR:  cpu time    0.1625: real time    0.1625
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0244: real time    0.0244
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59555

 E6    (eV) :    -0.4083
 E8    (eV) :    -0.1873
 % E8        : 31.45
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4621.28464  4863.55984 -5627.45086    71.46902    -4.52490   -10.23804
  Hartree  4672.72973  4745.08675 -4593.22329    21.84715    -0.26664    -3.57221
  E(xc)    -113.77473  -113.32129  -117.58744     0.28183    -0.01580    -0.02903
  Local   -9645.27796 -9935.38919  9818.17928   -86.49943     4.15733    12.65719
  n-local   -15.89372   -19.16771   -20.63522    -1.48480     0.28226    -0.02732
  augment    -2.38521    -2.47936    -2.18119    -0.03704     0.00268     0.00458
  Kinetic   446.66308   444.88367   533.25540    -1.74240     0.33772     1.09922
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.49019    -0.46882    -0.00138     0.00832     0.00457     0.00124
  -------------------------------------------------------------------------------------
  Total     -27.76202    -7.91376    -0.26234     3.84265    -0.02277    -0.10437
  in kB     -79.37856   -22.62742    -0.75011    10.98710    -0.06512    -0.29843
  external pressure =      -34.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.41 kB
  total pressure  =    -32.84 kB
  Total+kin.   -76.246     -21.677      -0.599      11.213      -0.127      -0.143


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.55193607 eV

  energy  without entropy=      -62.55364419  energy(sigma->0) =      -62.55236310
  enthalpy is  TOTEN    =       -62.55190110 eV   P V=        0.00003497

 d Force =-0.6077475E-02[-0.196E-01, 0.742E-02]  d Energy =-0.6073749E-02-0.373E-05
 d Force =-0.1758213E+01[-0.178E+01,-0.174E+01]  d Ewald  =-0.1758321E+01 0.108E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1532: real time    0.1532


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.551901  see above
  kinetic energy EKIN   =         0.732208
  kin. lattice  EKIN_LAT=         0.000000  (temperature  708.07 K)
  nose potential ES     =         0.022745
  nose kinetic   EPS    =         0.008801
  ---------------------------------------------------
  total energy   ETOTAL =       -61.788147 eV

  maximum distance moved by ions :      0.38E-02

    WAVPRE:  cpu time    0.0360: real time    0.0360
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    7.5332: real time    7.5340


--------------------------------------- Iteration    118(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1555: real time    0.1555
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6202: real time    0.6202
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8400: real time    0.8400

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1195972E-01  (-0.2472639E+00)
 number of electron      32.0000005 magnetization 
 augmentation part        0.6255022 magnetization 

  free energy =  -0.619444262841E+02  energy without entropy=  -0.619464533416E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1600: real time    0.1600
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7930: real time    0.7930
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0269: real time    0.0269
    --------------------------------------------
      LOOP:  cpu time    1.0375: real time    1.0376

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.3554480E-03  (-0.3457515E-02)
 number of electron      32.0000005 magnetization 
 augmentation part        0.6262484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6673
  0.4640  0.7899  0.7899  0.5963  0.5963  0.7162  0.7162  0.7861  0.9493  0.9493
  1.3424  1.3424  1.1892  1.1892  2.2320  2.2320  2.5882  2.5882  2.7617  2.7617
  2.6639  2.6639  2.5201  2.5201  2.2854  2.2854  2.3379  2.2989  2.1348  2.0048
  1.8894  1.3153  1.3153  1.5951  1.5951  1.5227  1.1611

  free energy =  -0.619447817320E+02  energy without entropy=  -0.619468268415E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1665: real time    0.1665
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7250: real time    0.7250
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0559
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.9772: real time    0.9772

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.2280126E-03  (-0.2140754E-03)
 number of electron      32.0000005 magnetization 
 augmentation part        0.6263539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6485
  2.7846  2.7412  2.7412  2.5850  2.5850  2.6989  2.5417  2.5417  2.1756  2.1756
  2.3853  2.3210  2.3210  2.2374  0.7590  0.7590  0.5036  0.5036  0.6995  0.6995
  0.5888  1.4823  1.4823  0.9670  0.9670  2.1149  1.9171  1.9171  1.6297  1.6297
  0.8721  0.8721  0.9969  0.9969  1.3981  1.3981  1.4893  1.1637

  free energy =  -0.619450097447E+02  energy without entropy=  -0.619470553218E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1628: real time    0.1628
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.9050: real time    0.9050
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0317: real time    0.0317
    --------------------------------------------
      LOOP:  cpu time    1.1571: real time    1.1571

 eigenvalue-minimisations  :   288
 total energy-change (2. order) :-0.2355837E-04  (-0.9669644E-05)
 number of electron      32.0000005 magnetization 
 augmentation part        0.6263650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6472
  0.8412  0.8412  0.5312  0.5312  0.5520  0.5520  1.4537  1.4537  1.0282  1.0282
  0.8435  0.8435  0.8726  0.8726  1.0026  1.0026  1.3600  1.3600  1.5016  1.5016
  1.6107  1.6107  2.7832  2.7832  2.1825  2.1825  2.7837  2.5736  2.5736  2.6327
  2.6327  2.4144  2.4144  2.3126  2.3126  2.0717  2.0717  2.2376  2.0820

  free energy =  -0.619450333030E+02  energy without entropy=  -0.619470788942E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6230: real time    0.6230
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7861: real time    0.7861

 eigenvalue-minimisations  :   178
 total energy-change (2. order) : 0.6111081E-06  (-0.1291060E-06)
 number of electron      32.0000005 magnetization 
 augmentation part        0.6263650 magnetization 

  free energy =  -0.619450326919E+02  energy without entropy=  -0.619470781954E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0555: real time    0.0555
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1643: real time    0.1643
    STRESS:  cpu time    0.4425: real time    0.4425
    FORCOR:  cpu time    0.1633: real time    0.1634
    FORHAR:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0271: real time    0.0271
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59420

 E6    (eV) :    -0.4074
 E8    (eV) :    -0.1868
 % E8        : 31.44
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4624.88145  4861.61042 -5627.27762    70.24904    -4.27371   -10.92779
  Hartree  4673.66923  4745.22726 -4592.56442    22.28767    -0.05536    -3.87241
  E(xc)    -113.77282  -113.32352  -117.59187     0.28275    -0.01489    -0.03044
  Local   -9649.56193 -9934.18389  9817.37181   -86.44715     3.67608    13.56902
  n-local   -16.03968   -18.96826   -20.57510    -1.60465     0.29417    -0.03113
  augment    -2.38060    -2.47166    -2.17843    -0.02974     0.00282     0.00507
  Kinetic   447.33131   444.24242   533.17276    -1.35825     0.29209     1.16398
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.49345    -0.46079    -0.00137     0.00266     0.00491     0.00064
  -------------------------------------------------------------------------------------
  Total     -26.98414    -8.94568    -0.26187     3.38232    -0.07390    -0.12307
  in kB     -77.15442   -25.57793    -0.74875     9.67091    -0.21129    -0.35190
  external pressure =      -34.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.39 kB
  total pressure  =    -33.10 kB
  Total+kin.   -73.936     -24.766      -0.610       9.822      -0.322      -0.219


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.53923681 eV

  energy  without entropy=      -62.54128232  energy(sigma->0) =      -62.53974819
  enthalpy is  TOTEN    =       -62.53920184 eV   P V=        0.00003497

 d Force =-0.1266678E-01[-0.265E-01, 0.113E-02]  d Energy =-0.1269926E-01 0.325E-04
 d Force =-0.1820614E+01[-0.185E+01,-0.179E+01]  d Ewald  =-0.1820615E+01 0.117E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1605


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.539202  see above
  kinetic energy EKIN   =         0.717382
  kin. lattice  EKIN_LAT=         0.000000  (temperature  693.74 K)
  nose potential ES     =         0.023651
  nose kinetic   EPS    =         0.010025
  ---------------------------------------------------
  total energy   ETOTAL =       -61.788144 eV

  maximum distance moved by ions :      0.39E-02

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    5.9469: real time    5.9471


--------------------------------------- Iteration    119(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1645: real time    0.1645
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6207: real time    0.6207
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0569: real time    0.0569
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8504: real time    0.8504

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1845372E-01  (-0.2454803E+00)
 number of electron      32.0000005 magnetization 
 augmentation part        0.6244005 magnetization 

  free energy =  -0.619265795813E+02  energy without entropy=  -0.619289227484E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7947: real time    0.7948
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    1.0372: real time    1.0373

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.9742561E-04  (-0.3572007E-02)
 number of electron      32.0000005 magnetization 
 augmentation part        0.6252048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6695
  0.4776  0.4776  0.9503  0.9503  0.5723  0.6188  1.2167  1.2167  0.9059  0.9059
  0.8315  0.8315  0.9245  1.0669  1.0669  1.6758  1.6758  1.7573  1.7573  2.8745
  2.5072  2.5072  1.8197  2.0962  2.0962  2.7491  2.1013  2.1013  2.6243  2.2460
  2.4140  2.4140  2.3294  2.3294  2.5225  2.4893

  free energy =  -0.619266770069E+02  energy without entropy=  -0.619290428423E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1696: real time    0.1697
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7518: real time    0.7520
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0272: real time    0.0272
    --------------------------------------------
      LOOP:  cpu time    1.0079: real time    1.0083

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.3070989E-03  (-0.2316571E-03)
 number of electron      32.0000005 magnetization 
 augmentation part        0.6253058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6602
  0.4055  0.4055  0.6553  0.6553  1.0029  1.0029  0.8736  0.8736  1.2709  1.2709
  0.8242  0.8242  0.9080  1.0234  1.0234  1.3456  1.6696  1.6696  1.7673  1.7673
  2.8950  2.0551  2.0551  1.8187  2.4988  2.4988  2.7533  2.1130  2.1130  2.3116
  2.3116  2.6237  2.4088  2.4088  2.5386  2.2944  2.4901

  free energy =  -0.619269841058E+02  energy without entropy=  -0.619293507571E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1709: real time    0.1709
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.8661: real time    0.8663
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0576: real time    0.0576
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.1258: real time    1.1260

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.1046717E-04  (-0.8790068E-05)
 number of electron      32.0000005 magnetization 
 augmentation part        0.6253136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6407
  0.4295  0.4295  0.4067  0.8974  0.8974  0.7694  0.7694  0.7316  1.2601  1.2601
  0.8664  0.8664  1.0544  1.0544  1.0260  1.0260  1.6525  1.6525  2.9046  1.7666
  1.7666  1.5645  2.7884  2.0540  2.0540  2.6279  2.5731  2.5731  2.4584  2.4584
  2.3550  2.3550  2.4052  2.4052  1.7556  2.1052  2.1052  2.2186

  free energy =  -0.619269945730E+02  energy without entropy=  -0.619293613457E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1743: real time    0.1743
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6151: real time    0.6152
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7914: real time    0.7915

 eigenvalue-minimisations  :   178
 total energy-change (2. order) :-0.7227877E-06  (-0.9475617E-07)
 number of electron      32.0000005 magnetization 
 augmentation part        0.6253136 magnetization 

  free energy =  -0.619269952958E+02  energy without entropy=  -0.619293620951E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0129: real time    0.0129
    FORNL :  cpu time    0.1626: real time    0.1626
    STRESS:  cpu time    0.4453: real time    0.4454
    FORCOR:  cpu time    0.1655: real time    0.1655
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0281: real time    0.0281
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59278

 E6    (eV) :    -0.4065
 E8    (eV) :    -0.1863
 % E8        : 31.43
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4628.74465  4859.61619 -5627.18530    69.88430    -3.85809   -11.59239
  Hartree  4674.62425  4745.47072 -4591.89616    22.94150     0.18686    -4.17709
  E(xc)    -113.76829  -113.32508  -117.59553     0.28623    -0.01357    -0.03187
  Local   -9654.07331 -9933.09739  9816.62958   -87.35237     3.03053    14.47244
  n-local   -16.18181   -18.75442   -20.50551    -1.71486     0.30123    -0.03482
  augment    -2.37631    -2.46331    -2.17513    -0.02350     0.00273     0.00548
  Kinetic   447.94429   443.61927   533.08987    -1.08593     0.23124     1.22248
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.49446    -0.45098    -0.00135    -0.00273     0.00528    -0.00001
  -------------------------------------------------------------------------------------
  Total     -26.19864   -10.00264    -0.25718     2.93262    -0.11379    -0.13577
  in kB     -74.90847   -28.60005    -0.73534     8.38510    -0.32536    -0.38820
  external pressure =      -34.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.35 kB
  total pressure  =    -33.39 kB
  Total+kin.   -71.669     -27.911      -0.600       8.395      -0.471      -0.259


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.51977501 eV

  energy  without entropy=      -62.52214181  energy(sigma->0) =      -62.52036671
  enthalpy is  TOTEN    =       -62.51974004 eV   P V=        0.00003497

 d Force =-0.1942893E-01[-0.328E-01,-0.609E-02]  d Energy =-0.1946180E-01 0.329E-04
 d Force =-0.1961380E+01[-0.200E+01,-0.192E+01]  d Ewald  =-0.1961301E+01-0.794E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.519740  see above
  kinetic energy EKIN   =         0.695895
  kin. lattice  EKIN_LAT=         0.000000  (temperature  672.96 K)
  nose potential ES     =         0.024614
  nose kinetic   EPS    =         0.011268
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787963 eV

  maximum distance moved by ions :      0.41E-02

    WAVPRE:  cpu time    0.0357: real time    0.0357
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0367: real time    0.0367
     LOOP+:  cpu time    5.9671: real time    5.9680


--------------------------------------- Iteration    120(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1636: real time    0.1636
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6140: real time    0.6140
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8417: real time    0.8418

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2224992E-01  (-0.2418877E+00)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6234290 magnetization 

  free energy =  -0.619047446501E+02  energy without entropy=  -0.619072244468E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1571
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8097: real time    0.8100
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    1.0526: real time    1.0529

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1138208E-03  (-0.3656022E-02)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6242550 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6724
  0.4320  0.8864  0.8864  0.6444  0.6444  0.6087  0.6087  1.3575  1.3575  0.8050
  0.9987  0.9987  1.0828  1.2586  1.2586  1.2860  2.7926  2.7926  2.4247  2.4247
  1.6515  1.7856  1.7856  2.6088  2.6088  2.5251  2.5251  2.3808  2.3808  2.2025
  2.2025  1.9537  1.9537  2.2711  2.1486

  free energy =  -0.619048584710E+02  energy without entropy=  -0.619073820066E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1598
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7211: real time    0.7211
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.9637: real time    0.9637

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.2488726E-03  (-0.2134299E-03)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6243263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6550
  1.2456  1.2456  0.4379  0.6246  0.6246  0.5638  0.8466  0.8466  0.6791  0.8337
  1.2681  1.2681  1.0064  1.0064  1.1499  1.1499  1.2853  2.8069  2.8069  1.7820
  1.7820  2.6158  2.6158  2.5337  2.5337  2.3342  2.3342  2.4220  2.4220  2.2451
  2.2451  2.2865  1.7107  2.1300  1.9455  1.9455

  free energy =  -0.619051073435E+02  energy without entropy=  -0.619076311647E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1549: real time    0.1549
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8875: real time    0.8875
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    1.1263: real time    1.1263

 eigenvalue-minimisations  :   288
 total energy-change (2. order) :-0.9738877E-05  (-0.8111011E-05)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6243353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6471
  1.3276  1.3276  0.4311  0.5486  0.5486  0.9387  0.9387  0.6738  0.6738  0.9248
  0.9248  0.8241  1.4416  1.4416  1.0455  1.1385  1.1385  1.2982  1.8273  1.8273
  2.8205  2.8205  1.8049  1.8627  1.8627  2.1871  2.1871  2.2902  2.2902  2.6355
  2.5956  2.5956  2.4903  2.4903  2.0968  2.2568  2.4161

  free energy =  -0.619051170824E+02  energy without entropy=  -0.619076408259E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5838: real time    0.5838
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7431: real time    0.7431

 eigenvalue-minimisations  :   164
 total energy-change (2. order) : 0.7887420E-06  (-0.9593611E-07)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6243353 magnetization 

  free energy =  -0.619051162936E+02  energy without entropy=  -0.619076398745E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0557: real time    0.0557
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1638: real time    0.1638
    STRESS:  cpu time    0.4461: real time    0.4462
    FORCOR:  cpu time    0.1636: real time    0.1636
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0267: real time    0.0267
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.59128

 E6    (eV) :    -0.4055
 E8    (eV) :    -0.1858
 % E8        : 31.42
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4632.76879  4857.75247 -5627.17275    70.56340    -3.28152   -12.24090
  Hartree  4675.59887  4745.85225 -4591.20456    23.82366     0.45898    -4.48794
  E(xc)    -113.76732  -113.33145  -117.60369     0.29236    -0.01181    -0.03330
  Local   -9658.72288 -9932.27734  9815.91945   -89.34888     2.22475    15.37652
  n-local   -16.32883   -18.54130   -20.43751    -1.81244     0.30330    -0.03841
  augment    -2.37285    -2.45568    -2.17216    -0.01882     0.00243     0.00585
  Kinetic   448.53993   443.04621   533.03241    -0.94012     0.15928     1.27594
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.49240    -0.43898    -0.00134    -0.00781     0.00569    -0.00069
  -------------------------------------------------------------------------------------
  Total     -25.39432   -11.01148    -0.25779     2.55136    -0.13889    -0.14293
  in kB     -72.60872   -31.48457    -0.73709     7.29497    -0.39713    -0.40868
  external pressure =      -34.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.31 kB
  total pressure  =    -33.63 kB
  Total+kin.   -69.415     -30.895      -0.595       7.111      -0.561      -0.265


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.49640104 eV

  energy  without entropy=      -62.49892462  energy(sigma->0) =      -62.49703194
  enthalpy is  TOTEN    =       -62.49636607 eV   P V=        0.00003497

 d Force =-0.2335536E-01[-0.354E-01,-0.113E-01]  d Energy =-0.2337397E-01 0.186E-04
 d Force =-0.2173088E+01[-0.222E+01,-0.213E+01]  d Ewald  =-0.2172955E+01-0.133E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1543: real time    0.1543


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.496366  see above
  kinetic energy EKIN   =         0.670571
  kin. lattice  EKIN_LAT=         0.000000  (temperature  648.47 K)
  nose potential ES     =         0.025632
  nose kinetic   EPS    =         0.012503
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787660 eV

  maximum distance moved by ions :      0.43E-02


 mean value of Nose-termostat <S>:     0.036 mean value of <T> :   697.502
 mean temperature <T/S>/<1/S>  :   698.665

    WAVPRE:  cpu time    0.0347: real time    0.0347
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0380: real time    0.0380
     LOOP+:  cpu time    5.8729: real time    5.8734


--------------------------------------- Iteration    121(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1557: real time    0.1558
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6139: real time    0.6139
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8337: real time    0.8337

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2116717E-01  (-0.2373420E+00)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6227662 magnetization 

  free energy =  -0.618839499134E+02  energy without entropy=  -0.618864073784E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7993: real time    0.7993
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    1.0439: real time    1.0439

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.2298905E-03  (-0.3665472E-02)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6236070 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6260
  2.8196  2.8196  2.6757  2.3584  2.3584  2.5834  2.5834  2.5583  2.4869  2.4869
  2.3387  2.2458  1.9851  1.9851  2.0391  2.0391  1.9027  1.8612  1.8612  1.2629
  1.2629  1.4764  1.4764  0.4691  0.4691  1.3594  0.9653  0.9653  1.1674  1.1674
  0.5678  0.5678  0.6419  0.9658  0.9658  1.0573  0.9979  0.7654  0.8558

  free energy =  -0.618841798039E+02  energy without entropy=  -0.618867043807E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1511: real time    0.1511
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7508: real time    0.7508
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.9885: real time    0.9885

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.2052181E-03  (-0.2099276E-03)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6236474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6153
  0.5236  0.5236  0.4879  1.4347  1.4347  2.3889  2.3889  2.7405  2.6506  2.5945
  2.5945  2.4400  2.4400  2.4347  2.2740  2.2740  2.1011  2.1011  1.6433  1.6433
  1.8231  1.8231  1.2328  1.2328  0.6358  0.8759  0.8759  0.7863  0.8978  0.8978
  1.1055  1.1055  1.4742  1.4055  1.2480

  free energy =  -0.618843850220E+02  energy without entropy=  -0.618869094428E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1516: real time    0.1516
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8885: real time    0.8885
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0300: real time    0.0300
    --------------------------------------------
      LOOP:  cpu time    1.1326: real time    1.1326

 eigenvalue-minimisations  :   288
 total energy-change (2. order) :-0.1130915E-04  (-0.8309690E-05)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6236526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6042
  2.7409  2.3859  2.3859  2.6566  2.5949  2.5949  2.4450  2.4450  2.3513  2.3241
  2.3241  2.1313  2.1313  0.9776  0.9776  1.5995  1.5995  0.4558  0.6575  0.6575
  0.6402  0.9898  0.9898  1.1746  1.1746  0.8527  0.8527  0.8561  0.9643  1.3488
  1.3488  1.7391  1.7391  1.7040  1.3998  1.5416

  free energy =  -0.618843963311E+02  energy without entropy=  -0.618869206402E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1670: real time    0.1676
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6598: real time    0.6601
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    0.9103: real time    0.9112

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.1014230E-04  (-0.2414199E-06)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6236514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6130
  1.1601  1.1601  0.4398  0.6388  0.6388  2.3599  2.3599  1.4172  1.4172  2.7393
  2.6583  2.5985  2.5985  2.5332  2.5332  2.3637  2.2941  2.2941  2.1944  2.1042
  2.1042  1.9119  1.9119  0.6719  0.9044  0.9044  0.7969  0.8978  0.8978  0.9770
  0.9770  1.2075  1.2075  1.6489  1.3175  1.4199  1.4199

  free energy =  -0.618844064734E+02  energy without entropy=  -0.618869305656E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1552: real time    0.1552
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5963: real time    0.5968
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0296: real time    0.0296
    --------------------------------------------
      LOOP:  cpu time    0.8390: real time    0.8396

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1176083E-05  (-0.1333035E-06)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6236515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6241
  2.4072  2.4072  1.1140  1.1140  2.6777  2.6777  2.6719  2.6719  2.5354  2.5354
  2.3722  2.3722  2.3034  2.3034  1.4783  1.4783  2.1123  2.1123  0.4373  0.6419
  0.6419  1.9517  1.8203  1.8203  1.6578  1.4516  1.4516  0.9563  0.9563  1.2273
  1.2273  0.7314  0.7314  0.9640  0.9640  0.9000  0.9000  0.9395

  free energy =  -0.618844076495E+02  energy without entropy=  -0.618869317315E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1555: real time    0.1555
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5692: real time    0.5697
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    0.8116: real time    0.8121

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1696387E-05  (-0.3336350E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6236513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6176
  1.1238  1.1238  0.4117  0.6446  0.6446  2.3458  2.3458  2.7147  2.7147  2.6854
  2.5767  2.5767  2.5970  1.3634  1.3634  2.4714  2.4019  2.3017  2.3017  2.1844
  2.1844  0.7070  0.7070  0.9448  0.9448  0.9141  0.9141  0.9014  0.9014  1.0131
  1.1685  1.1685  1.9429  1.8887  1.8887  1.4271  1.4271  1.5744  1.5744

  free energy =  -0.618844093459E+02  energy without entropy=  -0.618869335841E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1571
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5872: real time    0.5876
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0314: real time    0.0314
    --------------------------------------------
      LOOP:  cpu time    0.8335: real time    0.8339

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1208184E-05  (-0.1019665E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6236518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6788
  1.5803  1.5803  0.4638  0.6464  0.6464  1.2176  1.2176  0.7574  0.7574  0.7710
  0.9416  0.9416  0.9699  1.0642  2.2160  2.2160  1.4648  1.4648  1.4608  1.6440
  1.6440  2.7331  2.7331  2.6507  2.3532  2.3532  2.5234  2.5234  1.8510  2.1390
  2.1390  2.0678  2.3664  2.3664  2.2943

  free energy =  -0.618844105541E+02  energy without entropy=  -0.618869347945E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1564: real time    0.1564
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5809: real time    0.5812
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7392: real time    0.7395

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.6510591E-06  (-0.5549523E-08)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6236518 magnetization 

  free energy =  -0.618844112052E+02  energy without entropy=  -0.618869353574E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1706: real time    0.1708
    STRESS:  cpu time    0.4433: real time    0.4434
    FORCOR:  cpu time    0.1625: real time    0.1625
    FORHAR:  cpu time    0.0427: real time    0.0427
    MIXING:  cpu time    0.0269: real time    0.0269
    OFIELD:  cpu time    0.0001: real time    0.0001

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58971

 E6    (eV) :    -0.4044
 E8    (eV) :    -0.1853
 % E8        : 31.42
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4636.84464  4856.17280 -5627.23298    72.41808    -2.55865   -12.88200
  Hartree  4676.62010  4746.42360 -4590.49946    24.94081     0.75910    -4.80601
  E(xc)    -113.77396  -113.34627  -117.61973     0.30129    -0.00970    -0.03480
  Local   -9663.44058 -9931.88247  9815.23741   -92.52294     1.27113    16.28820
  n-local   -16.49026   -18.34405   -20.38407    -1.89548     0.30053    -0.04204
  augment    -2.37075    -2.45006    -2.17019    -0.01596     0.00199     0.00613
  Kinetic   449.16110   442.55034   533.04026    -0.93150     0.08090     1.32589
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.48681    -0.42450    -0.00131    -0.01264     0.00619    -0.00139
  -------------------------------------------------------------------------------------
  Total     -24.55417   -11.91825    -0.24771     2.28167    -0.14852    -0.14602
  in kB     -70.20652   -34.07725    -0.70828     6.52386    -0.42466    -0.41750
  external pressure =      -35.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.26 kB
  total pressure  =    -33.74 kB
  Total+kin.   -67.115     -33.549      -0.551       6.118      -0.589      -0.241


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.47412346 eV

  energy  without entropy=      -62.47664761  energy(sigma->0) =      -62.47475450
  enthalpy is  TOTEN    =       -62.47408849 eV   P V=        0.00003497

 d Force =-0.2225037E-01[-0.327E-01,-0.118E-01]  d Energy =-0.2227758E-01 0.272E-04
 d Force =-0.2436119E+01[-0.249E+01,-0.239E+01]  d Ewald  =-0.2435963E+01-0.156E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1627: real time    0.1631


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.474088  see above
  kinetic energy EKIN   =         0.646350
  kin. lattice  EKIN_LAT=         0.000000  (temperature  625.04 K)
  nose potential ES     =         0.026702
  nose kinetic   EPS    =         0.013711
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787326 eV

  maximum distance moved by ions :      0.44E-02

    WAVPRE:  cpu time    0.0364: real time    0.0364
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0375: real time    0.0376
     LOOP+:  cpu time    9.2916: real time    9.2951


--------------------------------------- Iteration    122(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6134: real time    0.6134
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8384: real time    0.8385

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1489854E-01  (-0.2333704E+00)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6225387 magnetization 

  free energy =  -0.618695120174E+02  energy without entropy=  -0.618718748743E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1567
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7998: real time    0.7999
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0295: real time    0.0295
    --------------------------------------------
      LOOP:  cpu time    1.0421: real time    1.0422

 eigenvalue-minimisations  :   250
 total energy-change (2. order) :-0.3980331E-03  (-0.3607911E-02)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6233901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6745
  3.1572  1.6954  1.6954  0.5537  0.5537  0.4430  1.2144  1.2144  0.6257  0.7928
  0.7928  0.7646  0.8905  1.0250  1.0250  1.0680  1.2322  1.4855  1.4855  1.6402
  1.6402  1.7945  2.1364  2.1364  2.3385  2.3385  2.6826  2.6388  2.3995  2.3995
  2.5261  2.5261  2.0704  2.0704  2.2024  2.3510  2.3510

  free energy =  -0.618699100505E+02  energy without entropy=  -0.618723516029E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1697: real time    0.1698
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7517: real time    0.7520
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    1.0063: real time    1.0067

 eigenvalue-minimisations  :   234
 total energy-change (2. order) :-0.2325917E-03  (-0.2071308E-03)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6234022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6599
  3.1372  1.7652  1.7652  0.4224  0.5443  0.5443  0.7247  0.7247  0.7913  0.7913
  0.7826  1.2636  1.2636  0.8818  1.0364  1.0364  1.0239  1.3745  1.5352  1.5352
  1.4409  1.4409  2.7287  1.8178  2.6391  2.4363  2.4363  2.0618  2.0618  2.2137
  2.2137  2.2570  2.2570  2.5087  2.4889  2.4889  2.3202  2.3202

  free energy =  -0.618701426422E+02  energy without entropy=  -0.618725846196E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1698: real time    0.1698
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8816: real time    0.8817
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0293: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    1.1379: real time    1.1381

 eigenvalue-minimisations  :   282
 total energy-change (2. order) :-0.1493195E-04  (-0.8353729E-05)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6234105 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6602
  3.1565  1.1739  1.1739  0.5379  0.5379  0.4193  1.5664  1.5664  0.6328  0.7046
  0.7894  0.7894  1.1785  1.1785  0.9239  1.0397  1.0397  1.0229  1.3597  1.5060
  1.5060  1.8539  1.8539  2.8212  1.8849  1.8849  2.2221  2.2221  2.4913  2.4913
  2.6193  2.2152  2.2152  2.5450  2.1141  2.2336  2.4242  2.4242  2.4270

  free energy =  -0.618701575741E+02  energy without entropy=  -0.618725992323E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1601
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6457: real time    0.6457
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0282: real time    0.0282
    --------------------------------------------
      LOOP:  cpu time    0.8916: real time    0.8916

 eigenvalue-minimisations  :   186
 total energy-change (2. order) :-0.4026026E-05  (-0.1706479E-06)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6234070 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7029
  3.3280  0.5883  0.5883  1.5442  1.5442  0.5453  0.6067  0.7335  1.0388  1.0388
  0.9446  0.9446  0.8960  1.2385  1.4861  1.4861  1.3893  1.3893  1.5186  2.4340
  2.4340  1.7690  2.0196  2.0196  2.6235  2.6235  2.4005  2.4005  2.4388  2.4388
  2.4518  2.2737  2.2737  1.9975  2.1534

  free energy =  -0.618701616002E+02  energy without entropy=  -0.618726031974E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1629: real time    0.1629
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5805: real time    0.5805
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0259: real time    0.0259
    --------------------------------------------
      LOOP:  cpu time    0.8271: real time    0.8271

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3619840E-05  (-0.5621220E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6234046 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6942
  3.3285  0.5912  0.5912  0.5879  0.5879  0.7428  0.7428  1.3093  1.3093  0.7772
  0.8688  1.1180  1.1180  1.2068  1.2068  1.6188  1.6188  1.5088  1.5088  2.5111
  2.5111  1.6903  2.1550  2.1550  1.9448  1.9448  2.5869  2.5869  2.2024  2.2024
  2.4995  2.4173  2.4173  2.3120  2.3120  2.2004

  free energy =  -0.618701652200E+02  energy without entropy=  -0.618726065891E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5893: real time    0.5893
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7523: real time    0.7523

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.9603032E-06  (-0.1430852E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6234046 magnetization 

  free energy =  -0.618701661803E+02  energy without entropy=  -0.618726076563E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0562: real time    0.0562
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1627: real time    0.1627
    STRESS:  cpu time    0.4412: real time    0.4412
    FORCOR:  cpu time    0.1642: real time    0.1642
    FORHAR:  cpu time    0.0434: real time    0.0434
    MIXING:  cpu time    0.0257: real time    0.0257
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58805

 E6    (eV) :    -0.4033
 E8    (eV) :    -0.1847
 % E8        : 31.41
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4640.86305  4855.00093 -5627.35376    75.51556    -1.71333   -13.52068
  Hartree  4677.67307  4747.19686 -4589.76713    26.30475     1.08418    -5.13110
  E(xc)    -113.79314  -113.37362  -117.64785     0.31267    -0.00730    -0.03636
  Local   -9668.11147 -9932.01318  9814.54641   -96.93188     0.18990    17.21008
  n-local   -16.67157   -18.17363   -20.35219    -1.96042     0.29335    -0.04585
  augment    -2.37099    -2.44743    -2.16984    -0.01543     0.00145     0.00644
  Kinetic   449.83731   442.14482   533.12394    -1.07836     0.00028     1.37318
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.47772    -0.40745    -0.00128    -0.01735     0.00679    -0.00209
  -------------------------------------------------------------------------------------
  Total     -23.66911   -12.69034    -0.23935     2.12955    -0.14468    -0.14639
  in kB     -67.67592   -36.28486    -0.68435     6.08892    -0.41369    -0.41856
  external pressure =      -34.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.22 kB
  total pressure  =    -33.66 kB
  Total+kin.   -64.724     -35.764      -0.505       5.468      -0.562      -0.196


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.45821198 eV

  energy  without entropy=      -62.46065346  energy(sigma->0) =      -62.45882235
  enthalpy is  TOTEN    =       -62.45817701 eV   P V=        0.00003497

 d Force =-0.1590321E-01[-0.251E-01,-0.671E-02]  d Energy =-0.1591148E-01 0.827E-05
 d Force =-0.2725889E+01[-0.278E+01,-0.267E+01]  d Ewald  =-0.2725749E+01-0.140E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1600: real time    0.1600


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.458177  see above
  kinetic energy EKIN   =         0.628373
  kin. lattice  EKIN_LAT=         0.000000  (temperature  607.66 K)
  nose potential ES     =         0.027818
  nose kinetic   EPS    =         0.014893
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787093 eV

  maximum distance moved by ions :      0.46E-02

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0369: real time    0.0369
     LOOP+:  cpu time    7.6414: real time    7.6422


--------------------------------------- Iteration    123(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1617: real time    0.1618
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6212: real time    0.6216
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0068: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.8476: real time    0.8482

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.4975701E-02  (-0.2314250E+00)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6228357 magnetization 

  free energy =  -0.618651895191E+02  energy without entropy=  -0.618674711116E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1632: real time    0.1632
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8097: real time    0.8098
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    1.0585: real time    1.0586

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.6484989E-03  (-0.3590457E-02)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6237196 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6737
  3.7146  1.0238  1.0238  0.4458  0.5966  0.5966  0.8511  0.8511  0.6619  0.6619
  1.3423  1.3423  0.8420  0.9827  0.9827  1.1833  1.1833  1.5198  1.5198  1.5266
  1.5266  1.7512  1.9079  1.9079  1.9070  2.5300  2.5300  2.3238  2.3238  2.6758
  2.6062  2.6062  2.1728  2.3463  2.3463  2.5110  2.4803  2.2975

  free energy =  -0.618658380180E+02  energy without entropy=  -0.618681952319E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7559: real time    0.7567
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.9998: real time    1.0007

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.2270677E-03  (-0.1988575E-03)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6236931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6543
  3.7254  1.0590  1.0590  0.4371  0.5946  0.5946  0.6186  0.6186  0.8738  0.8738
  1.3459  1.3459  0.8551  0.9064  0.9064  0.9720  1.5136  1.5136  1.1886  1.2248
  1.5177  1.5177  2.5383  2.5383  1.8044  1.8044  1.9289  1.9289  2.3048  2.3048
  2.6444  2.6444  2.6238  2.1781  2.3280  2.3280  2.3856  2.4707  2.5000

  free energy =  -0.618660650857E+02  energy without entropy=  -0.618684224512E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1564: real time    0.1564
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8828: real time    0.8828
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.1247: real time    1.1247

 eigenvalue-minimisations  :   282
 total energy-change (2. order) :-0.1693762E-04  (-0.7563894E-05)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6236972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6649
  3.4045  0.8234  0.8234  0.3443  0.5767  0.5767  1.2228  1.2228  0.7379  0.8779
  0.8779  0.9454  1.0300  1.0300  1.8872  1.8872  1.0908  1.4248  1.4248  1.7296
  1.7296  1.6667  2.4575  2.4575  2.6000  2.6000  2.6118  2.6118  1.9448  2.0193
  2.4688  2.3307  2.3307  2.2070  2.2989

  free energy =  -0.618660820233E+02  energy without entropy=  -0.618684387499E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6279: real time    0.6284
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0253: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    0.8703: real time    0.8708

 eigenvalue-minimisations  :   178
 total energy-change (2. order) :-0.3338119E-05  (-0.1187204E-06)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6236977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6829
  3.4470  1.4770  1.4770  0.6025  0.6025  0.5505  0.5505  0.7672  0.7672  0.6856
  1.0311  1.0311  1.8901  1.8901  2.6143  2.6143  2.4766  2.4766  2.6045  2.6045
  2.5543  2.4633  2.3272  2.3272  2.2505  0.9460  1.2580  1.2580  1.1320  1.7789
  1.7789  1.9290  1.9290  1.4771  1.4771  1.5371

  free energy =  -0.618660853614E+02  energy without entropy=  -0.618684413929E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1586
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5813: real time    0.5816
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0273: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    0.8286: real time    0.8289

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1167426E-05  (-0.3582218E-07)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6236997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6924
  3.4745  0.6803  0.6803  0.5568  0.5568  0.7544  0.7544  1.2634  1.2634  0.6927
  1.0541  1.0541  0.8377  1.0511  1.1142  1.1142  1.8700  1.8700  1.4312  1.4312
  1.9383  1.9383  2.7071  2.6245  2.6245  2.4170  2.4170  2.6043  2.5349  2.4700
  2.2732  2.2732  2.2710  2.2481  1.9068  1.9068  1.9608

  free energy =  -0.618660865288E+02  energy without entropy=  -0.618684424410E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5704: real time    0.5704
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7315: real time    0.7315

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.9641576E-06  (-0.1242402E-07)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6236997 magnetization 

  free energy =  -0.618660874930E+02  energy without entropy=  -0.618684432880E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1636: real time    0.1636
    STRESS:  cpu time    0.4407: real time    0.4408
    FORCOR:  cpu time    0.1638: real time    0.1638
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0301: real time    0.0301
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58627

 E6    (eV) :    -0.4022
 E8    (eV) :    -0.1841
 % E8        : 31.40
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4644.71622  4854.32973 -5627.51874    79.85885    -0.77570   -14.15644
  Hartree  4678.75407  4748.18189 -4589.00914    27.90772     1.43004    -5.46180
  E(xc)    -113.82713  -113.41513  -117.68967     0.32643    -0.00465    -0.03797
  Local   -9672.63660 -9932.74520  9813.83006  -102.55855    -0.99204    18.13904
  n-local   -16.87625   -18.03941   -20.34770    -2.00594     0.28251    -0.04993
  augment    -2.37444    -2.44872    -2.17157    -0.01751     0.00089     0.00676
  Kinetic   450.59126   441.84333   533.29664    -1.38318    -0.07929     1.41798
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.46561    -0.38803    -0.00124    -0.02209     0.00750    -0.00281
  -------------------------------------------------------------------------------------
  Total     -22.73611   -13.29920    -0.22901     2.10572    -0.13074    -0.14518
  in kB     -65.00824   -38.02574    -0.65481     6.02077    -0.37382    -0.41511
  external pressure =      -34.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.19 kB
  total pressure  =    -33.37 kB
  Total+kin.   -62.213     -37.454      -0.447       5.224      -0.494      -0.136


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.45235457 eV

  energy  without entropy=      -62.45471037  energy(sigma->0) =      -62.45294352
  enthalpy is  TOTEN    =       -62.45231960 eV   P V=        0.00003497

 d Force =-0.5878720E-02[-0.144E-01, 0.268E-02]  d Energy =-0.5857408E-02-0.213E-04
 d Force =-0.3017106E+01[-0.307E+01,-0.297E+01]  d Ewald  =-0.3017018E+01-0.885E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1640: real time    0.1640


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.452320  see above
  kinetic energy EKIN   =         0.620226
  kin. lattice  EKIN_LAT=         0.000000  (temperature  599.78 K)
  nose potential ES     =         0.028981
  nose kinetic   EPS    =         0.016072
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787041 eV

  maximum distance moved by ions :      0.47E-02

    WAVPRE:  cpu time    0.0366: real time    0.0366
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0382: real time    0.0382
     LOOP+:  cpu time    7.6193: real time    7.6218


--------------------------------------- Iteration    124(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1673: real time    0.1673
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6129: real time    0.6129
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8445: real time    0.8445

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.6007390E-02  (-0.2322044E+00)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6237255 magnetization 

  free energy =  -0.618720939189E+02  energy without entropy=  -0.618743536174E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7818: real time    0.7818
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    1.0287: real time    1.0288

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.8605981E-03  (-0.3565760E-02)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6246096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6701
  3.5351  2.0038  2.0038  0.5818  0.5818  0.5007  0.5007  0.5066  1.1617  1.1617
  0.7938  0.7938  0.7600  0.7600  1.0899  1.0899  1.0154  1.1868  1.1868  1.3617
  1.7020  1.7020  1.8358  1.8358  1.7000  2.4951  2.4951  2.7149  2.6115  2.6115
  2.6115  2.4280  2.4280  2.4107  2.4107  2.4644  2.1776  1.9614  1.9614

  free energy =  -0.618729545170E+02  energy without entropy=  -0.618752750169E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1579
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7813: real time    0.7815
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0564
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    1.0267: real time    1.0271

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.2423729E-03  (-0.2062062E-03)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6245757 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6967
  3.5931  1.2191  1.2191  0.4878  0.4878  0.6324  0.6324  0.6752  0.6752  0.8719
  0.8719  0.7743  0.9673  0.9673  1.3466  1.3466  1.7825  1.7825  2.1352  2.1352
  1.6574  1.6574  2.6393  2.6393  2.6737  2.6737  2.6252  1.8679  2.4574  2.4574
  2.3754  2.3754  2.1414  2.2415  2.2986

  free energy =  -0.618731968899E+02  energy without entropy=  -0.618755170813E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1550: real time    0.1551
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8632: real time    0.8632
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    1.1015: real time    1.1016

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.1202744E-04  (-0.7624235E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6245858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6866
  3.6135  1.2027  1.2027  0.5022  0.5022  0.5919  0.5919  0.7181  0.7181  0.7484
  0.7484  0.8973  0.8973  1.0692  1.3121  1.3121  1.9965  1.9965  2.1162  2.1162
  1.3985  1.5708  1.5708  2.5893  2.5893  2.6761  2.6761  2.5465  2.5465  2.5701
  1.8494  2.3320  2.3320  2.1589  2.1589  2.2997

  free energy =  -0.618732089173E+02  energy without entropy=  -0.618755290267E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1613
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6603: real time    0.6608
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    0.9082: real time    0.9089

 eigenvalue-minimisations  :   172
 total energy-change (2. order) : 0.1212370E-05  (-0.1009146E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6245861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6915
  3.7289  1.2964  1.2964  0.4270  0.4270  0.7131  0.7131  0.5751  0.5751  0.9149
  0.9149  0.7065  0.8751  0.8751  1.0545  1.3316  1.3316  1.9800  1.9800  2.1955
  2.1955  2.5905  2.5905  2.6958  2.6958  2.5521  2.5521  2.5845  2.4622  2.3487
  2.3487  1.3982  2.1811  2.1811  1.7299  1.7299  1.8386

  free energy =  -0.618732077050E+02  energy without entropy=  -0.618755271022E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1615: real time    0.1617
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6061: real time    0.6063
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7696: real time    0.7700

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2027027E-06  (-0.4569184E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6245861 magnetization 

  free energy =  -0.618732079077E+02  energy without entropy=  -0.618755269624E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0784: real time    0.0784
    FORLOC:  cpu time    0.0129: real time    0.0129
    FORNL :  cpu time    0.1678: real time    0.1678
    STRESS:  cpu time    0.4405: real time    0.4405
    FORCOR:  cpu time    0.1684: real time    0.1684
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0293: real time    0.0293
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58436

 E6    (eV) :    -0.4009
 E8    (eV) :    -0.1834
 % E8        : 31.39
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4648.29780  4854.22429 -5627.70855    85.38777     0.22112   -14.78316
  Hartree  4679.84848  4749.37375 -4588.22737    29.73688     1.79182    -5.79511
  E(xc)    -113.87749  -113.47170  -117.74617     0.34232    -0.00184    -0.03959
  Local   -9676.90665 -9934.11775  9813.07002  -109.33636    -2.24433    19.06552
  n-local   -17.10394   -17.94672   -20.37281    -2.03126     0.26896    -0.05436
  augment    -2.38125    -2.45432    -2.17561    -0.02220     0.00029     0.00709
  Kinetic   451.43445   441.65374   533.56144    -1.84307    -0.15558     1.45964
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.45130    -0.36662    -0.00120    -0.02693     0.00834    -0.00353
  -------------------------------------------------------------------------------------
  Total     -21.75754   -13.72299    -0.21789     2.20715    -0.11121    -0.14351
  in kB     -62.21026   -39.23746    -0.62300     6.31080    -0.31798    -0.41032
  external pressure =      -34.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.19 kB
  total pressure  =    -32.84 kB
  Total+kin.   -59.567     -38.561      -0.383       5.401      -0.403      -0.072


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.45756924 eV

  energy  without entropy=      -62.45988829  energy(sigma->0) =      -62.45814900
  enthalpy is  TOTEN    =       -62.45753426 eV   P V=        0.00003497

 d Force = 0.5169246E-02[-0.355E-02, 0.139E-01]  d Energy = 0.5214666E-02-0.454E-04
 d Force =-0.3286333E+01[-0.334E+01,-0.324E+01]  d Ewald  =-0.3286316E+01-0.166E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2140: real time    0.2141


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.457534  see above
  kinetic energy EKIN   =         0.622880
  kin. lattice  EKIN_LAT=         0.000000  (temperature  602.35 K)
  nose potential ES     =         0.030187
  nose kinetic   EPS    =         0.017286
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787181 eV

  maximum distance moved by ions :      0.48E-02

    WAVPRE:  cpu time    0.0375: real time    0.0375
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0384: real time    0.0384
     LOOP+:  cpu time    6.9166: real time    6.9184


--------------------------------------- Iteration    125(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.6477: real time    0.6479
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8739: real time    0.8740

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1518260E-01  (-0.2354288E+00)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6252076 magnetization 

  free energy =  -0.618883903001E+02  energy without entropy=  -0.618906932306E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1579
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7998: real time    0.7999
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0567: real time    0.0567
    MIXING:  cpu time    0.0304: real time    0.0304
    --------------------------------------------
      LOOP:  cpu time    1.0467: real time    1.0468

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1044170E-02  (-0.3595251E-02)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6261008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6608
  3.7350  1.2456  1.2456  0.7123  0.7123  0.4681  0.4681  0.4660  0.7600  0.7600
  0.6133  0.6521  0.9718  0.9718  0.8447  0.9092  1.3285  1.3285  2.0387  2.0387
  1.4018  1.4410  1.7094  1.7094  2.5870  2.5870  2.1322  2.1322  2.6987  2.6188
  2.6188  2.5449  2.5449  2.5140  2.3824  2.2747  2.2747  2.1297  2.1990

  free energy =  -0.618894344702E+02  energy without entropy=  -0.618917778126E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7856: real time    0.7856
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0302: real time    0.0302
    --------------------------------------------
      LOOP:  cpu time    1.0360: real time    1.0361

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.2035007E-03  (-0.1975488E-03)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6260628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6644
  3.3556  2.0466  2.0466  0.3732  0.6644  0.6644  0.6459  0.6459  0.5274  0.5454
  1.5107  1.5107  0.8996  0.8996  0.8573  1.2199  1.2199  1.2253  1.2253  1.5607
  1.8115  1.8115  2.6197  2.6197  1.8694  2.1364  2.1364  2.6299  2.5908  2.4930
  2.4930  2.4127  2.4127  2.2860  2.2860

  free energy =  -0.618896379708E+02  energy without entropy=  -0.618919815892E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1619
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8928: real time    0.8928
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0247: real time    0.0247
    --------------------------------------------
      LOOP:  cpu time    1.1371: real time    1.1372

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.1171745E-04  (-0.7306120E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6260763 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6627
  3.3572  0.3808  0.6700  0.6700  1.9822  1.9822  2.6399  2.6399  2.6508  2.5877
  2.5022  2.5022  2.4297  2.4297  1.5354  1.5354  2.1811  2.1811  2.2986  2.1770
  1.8011  1.8011  0.5281  0.6343  0.6343  0.8298  0.8298  0.8600  1.0075  1.0075
  1.8710  1.2359  1.2359  1.5962  1.3259  1.3259

  free energy =  -0.618896496883E+02  energy without entropy=  -0.618919934161E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5989: real time    0.5989
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7594: real time    0.7594

 eigenvalue-minimisations  :   172
 total energy-change (2. order) :-0.1858089E-06  (-0.6617306E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6260763 magnetization 

  free energy =  -0.618896498741E+02  energy without entropy=  -0.618919932511E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0126: real time    0.0126
    FORNL :  cpu time    0.1672: real time    0.1672
    STRESS:  cpu time    0.4428: real time    0.4428
    FORCOR:  cpu time    0.1625: real time    0.1625
    FORHAR:  cpu time    0.0434: real time    0.0434
    MIXING:  cpu time    0.0279: real time    0.0279
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58232

 E6    (eV) :    -0.3996
 E8    (eV) :    -0.1828
 % E8        : 31.39
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4651.50351  4854.72511 -5627.90217    91.98059     1.24422   -15.39033
  Hartree  4680.93513  4750.75546 -4587.42434    31.76095     2.16365    -6.12612
  E(xc)    -113.94437  -113.54282  -117.81706     0.36007     0.00108    -0.04116
  Local   -9680.80863 -9936.13747  9812.24929  -117.12935    -3.53488    19.97389
  n-local   -17.35160   -17.89697   -20.42777    -2.03738     0.25365    -0.05917
  augment    -2.39107    -2.46435    -2.18193    -0.02910    -0.00024     0.00740
  Kinetic   452.37011   441.57762   533.91752    -2.44179    -0.22725     1.49671
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.43590    -0.34377    -0.00115    -0.03189     0.00932    -0.00427
  -------------------------------------------------------------------------------------
  Total     -20.74047   -13.94483    -0.20526     2.43210    -0.09045    -0.14305
  in kB     -59.30221   -39.87177    -0.58689     6.95400    -0.25862    -0.40903
  external pressure =      -33.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.20 kB
  total pressure  =    -32.05 kB
  Total+kin.   -56.794     -39.050      -0.313       6.007      -0.307      -0.013


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.47197010 eV

  energy  without entropy=      -62.47431348  energy(sigma->0) =      -62.47255595
  enthalpy is  TOTEN    =       -62.47193513 eV   P V=        0.00003497

 d Force = 0.1434917E-01[ 0.474E-02, 0.240E-01]  d Energy = 0.1440087E-01-0.517E-04
 d Force =-0.3512855E+01[-0.356E+01,-0.347E+01]  d Ewald  =-0.3512907E+01 0.521E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1614


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.471935  see above
  kinetic energy EKIN   =         0.634448
  kin. lattice  EKIN_LAT=         0.000000  (temperature  613.54 K)
  nose potential ES     =         0.031437
  nose kinetic   EPS    =         0.018576
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787473 eV

  maximum distance moved by ions :      0.48E-02

    WAVPRE:  cpu time    0.0373: real time    0.0373
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    6.0103: real time    6.0107


--------------------------------------- Iteration    126(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1598
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.6267: real time    0.6267
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8506: real time    0.8506

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2008977E-01  (-0.2398708E+00)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6272389 magnetization 

  free energy =  -0.619097394594E+02  energy without entropy=  -0.619121299212E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1608
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7928: real time    0.7930
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0296: real time    0.0296
    --------------------------------------------
      LOOP:  cpu time    1.0412: real time    1.0414

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1128990E-02  (-0.3627506E-02)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6281387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6631
  3.4671  2.1078  2.1078  2.6780  2.6780  0.4574  0.4574  2.6370  2.6370  2.4874
  2.4874  2.4934  2.4934  2.4048  2.3495  2.1451  2.1451  2.1900  1.5400  1.5400
  0.4515  0.6063  0.6063  0.6561  0.6561  0.9337  0.9337  0.7143  1.7073  1.7073
  1.8844  1.1809  1.1809  1.0890  1.0890  1.4047  1.4047  1.4897

  free energy =  -0.619108684494E+02  energy without entropy=  -0.619132785915E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1606
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7620: real time    0.7621
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0368: real time    0.0368
    --------------------------------------------
      LOOP:  cpu time    1.0181: real time    1.0181

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.2214469E-03  (-0.1935233E-03)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6281055 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6547
  3.5161  2.1727  2.1727  0.4740  0.4740  1.5430  1.5430  0.4673  0.6284  0.6284
  0.6382  0.6382  0.7502  0.7502  0.9380  0.9380  1.2269  1.2269  1.0819  1.0819
  1.7358  1.7358  1.3454  1.3454  1.4943  2.7078  2.7078  2.1723  2.1723  2.6463
  2.6463  2.4794  2.4794  2.4843  2.4843  2.4186  2.3601  2.0381  2.1893

  free energy =  -0.619110898963E+02  energy without entropy=  -0.619135023993E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1628: real time    0.1628
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8470: real time    0.8470
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.0950: real time    1.0950

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.1276331E-04  (-0.6599033E-05)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6281190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7194
  3.3856  0.5032  0.5032  0.8054  0.8054  0.4918  1.3296  1.3296  0.7885  0.7885
  0.8544  0.8544  0.8609  1.1976  1.1976  2.1405  2.1405  1.4603  1.5664  1.7366
  1.7366  1.8406  2.7742  2.7742  2.3454  2.3454  2.5036  2.5036  2.6024  2.6024
  2.0082  2.1460  2.4918  2.4255  2.3393

  free energy =  -0.619111026596E+02  energy without entropy=  -0.619135148950E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1603
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6215: real time    0.6215
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.8671: real time    0.8671

 eigenvalue-minimisations  :   178
 total energy-change (2. order) :-0.6678199E-05  (-0.1808833E-06)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6281214 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7189
  3.4091  0.4893  0.4893  0.4883  0.7982  0.7982  0.8567  0.8567  0.8063  0.8063
  1.1039  1.1039  1.3894  1.3894  1.0072  1.2730  1.2730  2.9405  1.5821  1.8322
  1.8322  2.6830  2.6830  2.5941  2.5941  2.3445  2.3445  2.5942  2.4507  2.4507
  2.4230  2.3462  2.1677  1.8038  1.9760  1.8991

  free energy =  -0.619111093378E+02  energy without entropy=  -0.619135208906E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5493: real time    0.5493
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    0.7953: real time    0.7953

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.9057414E-05  (-0.6852060E-07)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6281191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7239
  3.4406  0.4829  0.4829  0.4731  2.9188  0.9080  0.9080  1.2938  1.2938  0.7223
  0.7223  0.8927  0.8927  0.8728  1.1271  1.2367  1.2367  1.4339  1.4339  2.7188
  2.7188  1.8135  1.8135  1.8815  1.8815  2.3632  2.3632  2.6125  2.4986  2.4986
  2.4866  2.4866  2.3684  2.3854  2.1823  1.9385  1.9993

  free energy =  -0.619111183953E+02  energy without entropy=  -0.619135299185E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1596
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5531: real time    0.5531
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0272: real time    0.0272
    --------------------------------------------
      LOOP:  cpu time    0.8002: real time    0.8003

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.2521727E-05  (-0.2576737E-07)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6281183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7210
  3.4492  0.5108  0.5108  0.5006  1.3155  1.3155  0.7161  0.7161  0.7115  0.8123
  0.8123  0.9481  0.9481  1.1236  1.1236  1.3185  1.3185  1.3034  2.9220  1.6186
  1.8271  1.8271  1.8591  1.8591  2.4483  2.4483  2.6781  2.6781  2.6150  2.4993
  2.4993  2.3775  2.3775  2.4798  2.4179  2.3857  1.9889  2.1352

  free energy =  -0.619111209170E+02  energy without entropy=  -0.619135321716E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1547: real time    0.1547
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5680: real time    0.5680
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0287: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time    0.8119: real time    0.8120

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1838425E-05  (-0.9920839E-08)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6281179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7310
  3.7542  0.5359  0.5359  0.9376  0.9376  0.5169  1.3259  1.3259  0.8017  0.8017
  0.7533  0.7533  0.7305  0.8503  1.0639  1.3806  1.3806  1.3290  1.3290  2.9206
  1.7776  1.7776  2.3622  2.3622  1.7916  2.7096  2.7096  2.4580  2.4580  2.6105
  2.5436  2.5436  2.0621  2.0621  2.4680  2.3682  2.3446  2.0001  2.1340

  free energy =  -0.619111227554E+02  energy without entropy=  -0.619135339203E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1550: real time    0.1550
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5673: real time    0.5674
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.8106: real time    0.8106

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1064606E-05  (-0.5546047E-08)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6281180 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7883
  0.5258  0.6075  0.6075  0.8231  0.8231  0.7339  0.9016  0.9016  1.0230  1.0230
  1.3058  1.3058  1.2763  1.3814  1.7537  1.7537  2.8221  2.8221  2.8664  1.8088
  2.4118  2.4118  2.7745  2.0011  2.0011  2.0673  2.1385  2.4701  2.4701  2.5597
  2.5597  2.4545  2.4545  2.3304  2.4201

  free energy =  -0.619111238200E+02  energy without entropy=  -0.619135350212E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1560: real time    0.1560
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5687: real time    0.5687
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7267: real time    0.7267

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.2401707E-06  (-0.2663064E-08)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6281180 magnetization 

  free energy =  -0.619111240602E+02  energy without entropy=  -0.619135353450E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1641: real time    0.1641
    STRESS:  cpu time    0.4392: real time    0.4392
    FORCOR:  cpu time    0.1653: real time    0.1653
    FORHAR:  cpu time    0.0442: real time    0.0442
    MIXING:  cpu time    0.0264: real time    0.0265
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.58014

 E6    (eV) :    -0.3981
 E8    (eV) :    -0.1820
 % E8        : 31.38
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4654.23498  4855.84854 -5628.07815    99.45490     2.26363   -15.96487
  Hartree  4681.98178  4752.29633 -4586.60005    33.94442     2.53973    -6.44859
  E(xc)    -114.02741  -113.62767  -117.90145     0.37906     0.00405    -0.04262
  Local   -9684.22322 -9938.77866  9811.34888  -125.75298    -4.83349    20.84454
  n-local   -17.61334   -17.88787   -20.50964    -2.02498     0.23750    -0.06437
  augment    -2.40374    -2.47880    -2.19030    -0.03811    -0.00067     0.00776
  Kinetic   453.39231   441.60974   534.35493    -3.16189    -0.29390     1.52710
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42060    -0.31999    -0.00110    -0.03693     0.01040    -0.00500
  -------------------------------------------------------------------------------------
  Total     -19.69688   -13.95602    -0.19452     2.76349    -0.07275    -0.14606
  in kB     -56.31830   -39.90376    -0.55619     7.90150    -0.20801    -0.41762
  external pressure =      -32.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.23 kB
  total pressure  =    -31.03 kB
  Total+kin.   -53.924     -38.917      -0.248       6.991      -0.224       0.028


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.49126449 eV

  energy  without entropy=      -62.49367578  energy(sigma->0) =      -62.49186731
  enthalpy is  TOTEN    =       -62.49122952 eV   P V=        0.00003497

 d Force = 0.1921074E-01[ 0.816E-02, 0.303E-01]  d Energy = 0.1929439E-01-0.837E-04
 d Force =-0.3678812E+01[-0.372E+01,-0.364E+01]  d Ewald  =-0.3678912E+01 0.995E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1571


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.491230  see above
  kinetic energy EKIN   =         0.650643
  kin. lattice  EKIN_LAT=         0.000000  (temperature  629.20 K)
  nose potential ES     =         0.032734
  nose kinetic   EPS    =         0.019976
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787877 eV

  maximum distance moved by ions :      0.48E-02

    WAVPRE:  cpu time    0.0365: real time    0.0365
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0378: real time    0.0378
     LOOP+:  cpu time    9.9656: real time    9.9662


--------------------------------------- Iteration    127(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1568
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6187: real time    0.6187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8422: real time    0.8422

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1922852E-01  (-0.2437506E+00)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6297431 magnetization 

  free energy =  -0.619303523380E+02  energy without entropy=  -0.619328442758E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7989: real time    0.7989
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    1.0441: real time    1.0441

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1265184E-02  (-0.3684614E-02)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6306153 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7554
  3.0455  3.0455  0.4659  0.6366  0.6366  0.6188  0.6188  1.0896  1.0896  0.7559
  0.8537  0.9284  0.9284  1.2139  1.2139  1.0478  1.2893  1.7426  1.7426  2.9108
  2.8444  1.7047  1.9115  1.9115  2.3959  2.3959  1.9557  2.5673  2.5673  2.4689
  2.4689  2.4538  2.4538  2.3865  2.3321  2.1653  2.0923

  free energy =  -0.619316175225E+02  energy without entropy=  -0.619341128562E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1556: real time    0.1556
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7332: real time    0.7333
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0285: real time    0.0285
    --------------------------------------------
      LOOP:  cpu time    0.9780: real time    0.9781

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.1890550E-03  (-0.1902902E-03)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6305926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7358
  3.0494  3.0494  0.3986  0.8216  0.8216  0.6059  0.6059  1.0756  1.0756  0.7307
  0.7779  0.7779  0.8610  1.0584  1.0584  1.0585  2.9466  1.4038  1.4038  1.7362
  1.7362  1.7054  1.7054  2.7899  2.0040  2.0040  2.0506  2.3057  2.3057  2.1891
  2.5023  2.5023  2.5562  2.5562  2.4644  2.4644  2.3583  2.4423

  free energy =  -0.619318065775E+02  energy without entropy=  -0.619343052687E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1567
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.8859: real time    0.8861
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    1.1361: real time    1.1363

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.1364070E-04  (-0.8762987E-05)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6306100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7319
  3.0815  3.0815  3.1649  0.8339  0.8339  0.4575  0.5455  0.5455  0.6816  0.6816
  1.2990  1.2990  0.8025  0.8025  0.8611  1.1222  1.1345  1.1345  1.2250  1.5379
  1.5379  1.7502  1.7502  1.9140  2.1869  2.1869  2.1507  2.1507  2.0417  2.6771
  2.6771  2.1978  2.5282  2.5282  2.4326  2.4326  2.3559  2.4825  2.4390

  free energy =  -0.619318202182E+02  energy without entropy=  -0.619343188589E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1560: real time    0.1560
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6617: real time    0.6617
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0578: real time    0.0578
    MIXING:  cpu time    0.0273: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    0.9049: real time    0.9049

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.1686244E-05  (-0.2607618E-06)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6306111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7465
  0.4270  0.5533  0.5533  0.8563  0.8563  0.7833  0.7833  0.8460  0.8460  1.3787
  1.3787  1.0116  1.3703  1.3703  2.8972  2.7851  2.7851  1.5924  1.8166  1.8166
  1.7607  1.9270  2.1633  2.1633  2.5430  2.5430  2.4317  2.4317  2.5752  2.4959
  2.4959  2.2696  2.2696  2.1329  2.2182

  free energy =  -0.619318219045E+02  energy without entropy=  -0.619343196372E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1606
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5791: real time    0.5791
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7417: real time    0.7417

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.2942679E-06  (-0.3586144E-07)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6306111 magnetization 

  free energy =  -0.619318216102E+02  energy without entropy=  -0.619343191462E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1703: real time    0.1703
    STRESS:  cpu time    0.4490: real time    0.4490
    FORCOR:  cpu time    0.1629: real time    0.1629
    FORHAR:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0240: real time    0.0240
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.57782

 E6    (eV) :    -0.3966
 E8    (eV) :    -0.1813
 % E8        : 31.37
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4656.40767  4857.58266 -5628.21593   107.56994     3.25456   -16.49262
  Hartree  4682.96252  4753.95796 -4585.76192    36.23547     2.91484    -6.75611
  E(xc)    -114.12407  -113.72335  -117.99686     0.39889     0.00700    -0.04390
  Local   -9687.05477 -9941.98360  9810.35930  -134.95456    -6.11410    21.65648
  n-local   -17.88077   -17.91314   -20.61328    -1.99719     0.22132    -0.06999
  augment    -2.41897    -2.49724    -2.20030    -0.04888    -0.00094     0.00813
  Kinetic   454.48583   441.73849   534.86214    -3.97050    -0.35610     1.54892
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.40651    -0.29569    -0.00104    -0.04208     0.01158    -0.00574
  -------------------------------------------------------------------------------------
  Total     -18.64671   -13.75155    -0.18554     3.19109    -0.06184    -0.15483
  in kB     -53.31562   -39.31914    -0.53051     9.12412    -0.17682    -0.44269
  external pressure =      -31.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.26 kB
  total pressure  =    -29.79 kB
  Total+kin.   -51.021     -38.168      -0.192       8.309      -0.169       0.039


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.50964183 eV

  energy  without entropy=      -62.51213937  energy(sigma->0) =      -62.51026622
  enthalpy is  TOTEN    =       -62.50960686 eV   P V=        0.00003497

 d Force = 0.1831427E-01[ 0.559E-02, 0.310E-01]  d Energy = 0.1837734E-01-0.631E-04
 d Force =-0.3768919E+01[-0.381E+01,-0.373E+01]  d Ewald  =-0.3769038E+01 0.118E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1557: real time    0.1557


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.509607  see above
  kinetic energy EKIN   =         0.665773
  kin. lattice  EKIN_LAT=         0.000000  (temperature  643.83 K)
  nose potential ES     =         0.034079
  nose kinetic   EPS    =         0.021501
  ---------------------------------------------------
  total energy   ETOTAL =       -61.788254 eV

  maximum distance moved by ions :      0.48E-02

    WAVPRE:  cpu time    0.0395: real time    0.0395
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0388: real time    0.0388
     LOOP+:  cpu time    6.8073: real time    6.8078


--------------------------------------- Iteration    128(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1624: real time    0.1624
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6240: real time    0.6240
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8534: real time    0.8534

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1259214E-01  (-0.2450592E+00)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6326063 magnetization 

  free energy =  -0.619444140453E+02  energy without entropy=  -0.619469960597E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8023: real time    0.8025
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0261: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    1.0456: real time    1.0460

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1367573E-02  (-0.3707141E-02)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6334460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7254
  0.8383  0.8383  0.4156  0.5583  0.5583  1.3164  1.3164  0.7401  0.7401  0.7916
  0.7916  0.9182  0.9182  1.4010  1.4010  1.7271  1.7271  1.5942  2.8682  2.7161
  2.7161  2.6543  2.6543  2.6793  2.2915  2.2915  2.4999  2.4999  2.3774  2.3774
  1.7662  2.3866  1.9371  2.0579  2.0579  2.2570  2.1582

  free energy =  -0.619457816183E+02  energy without entropy=  -0.619483564627E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1561: real time    0.1561
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7732: real time    0.7732
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0301: real time    0.0301
    --------------------------------------------
      LOOP:  cpu time    1.0200: real time    1.0200

 eigenvalue-minimisations  :   234
 total energy-change (2. order) :-0.2091248E-03  (-0.1900132E-03)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6334178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7096
  0.8185  0.8185  0.4181  0.5445  0.5445  0.7081  0.7081  1.3290  1.3290  0.7688
  0.8814  0.8814  0.9533  0.8729  1.4045  1.4045  2.8951  2.7726  2.7726  1.7542
  1.7542  2.6851  2.6851  2.6266  2.3687  2.3687  2.4911  2.4911  2.3814  2.3814
  2.4257  1.7401  1.7401  1.7981  2.0505  2.0505  2.1376  2.2092

  free energy =  -0.619459907430E+02  energy without entropy=  -0.619485687348E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1597: real time    0.1597
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8637: real time    0.8637
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    1.1124: real time    1.1124

 eigenvalue-minimisations  :   274
 total energy-change (2. order) :-0.4075870E-05  (-0.9644641E-05)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6334352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7022
  0.9680  0.9680  0.4191  0.5346  0.5346  1.3889  1.3889  0.5812  0.7363  0.7363
  0.7609  0.8745  0.8745  0.8514  1.1683  1.3679  1.3679  3.0542  2.7088  2.7088
  2.7612  2.7612  1.5897  1.7185  1.8348  1.8348  1.8279  2.6236  2.3486  2.3486
  2.3782  2.3782  2.4865  2.4865  2.4221  2.1413  2.1413  2.1551  2.1551

  free energy =  -0.619459948189E+02  energy without entropy=  -0.619485730669E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6741: real time    0.6742
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0580: real time    0.0580
    MIXING:  cpu time    0.0297: real time    0.0297
    --------------------------------------------
      LOOP:  cpu time    0.9225: real time    0.9225

 eigenvalue-minimisations  :   196
 total energy-change (2. order) :-0.9911647E-05  (-0.2340466E-06)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6334378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7482
  0.3806  0.8035  0.8035  1.5089  1.5089  0.6061  0.6061  0.7930  0.7930  0.8945
  0.8945  3.2531  0.8527  1.0016  1.4236  1.4236  1.6664  1.9728  1.9728  2.7153
  2.6547  2.6547  1.9190  2.4274  2.4274  2.4985  2.4985  2.4706  2.4706  2.2385
  2.2385  2.1490  2.1490  2.3123  2.2051

  free energy =  -0.619460047306E+02  energy without entropy=  -0.619485826859E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1577: real time    0.1577
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5857: real time    0.5857
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0571: real time    0.0571
    MIXING:  cpu time    0.0257: real time    0.0258
    --------------------------------------------
      LOOP:  cpu time    0.8282: real time    0.8283

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4240592E-05  (-0.3079246E-07)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6334374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7412
  3.3117  0.4146  0.6767  0.6767  0.6139  0.6139  1.4190  1.4190  0.7917  0.7917
  0.8888  0.8888  0.8893  1.1868  1.1868  1.4204  1.4204  1.8917  1.8917  2.6695
  2.6695  2.7066  1.9849  2.1211  2.1211  2.3559  2.3559  2.1026  2.4032  2.4032
  2.5374  2.4652  2.4652  2.3165  2.3165  2.2941

  free energy =  -0.619460089711E+02  energy without entropy=  -0.619485869449E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5724: real time    0.5724
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7336: real time    0.7336

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.4131507E-06  (-0.8788450E-08)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6334374 magnetization 

  free energy =  -0.619460093843E+02  energy without entropy=  -0.619485874711E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1628: real time    0.1628
    STRESS:  cpu time    0.4500: real time    0.4500
    FORCOR:  cpu time    0.1858: real time    0.1858
    FORHAR:  cpu time    0.0477: real time    0.0477
    MIXING:  cpu time    0.0266: real time    0.0266
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.57536

 E6    (eV) :    -0.3949
 E8    (eV) :    -0.1805
 % E8        : 31.36
    FORVDW:  cpu time    0.0056: real time    0.0056

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4657.96307  4859.87866 -5628.29707   116.03062     4.19910   -16.95940
  Hartree  4683.85083  4755.69276 -4584.91898    38.57241     3.28387    -7.04171
  E(xc)    -114.23114  -113.82641  -118.10009     0.41887     0.00990    -0.04493
  Local   -9689.23197 -9945.66045  9809.28051  -144.43209    -7.35570    22.38812
  n-local   -18.14575   -17.96520   -20.73278    -1.95735     0.20575    -0.07603
  augment    -2.43610    -2.51891    -2.21153    -0.06101    -0.00109     0.00848
  Kinetic   455.62993   441.94406   535.42212    -4.83338    -0.41477     1.55999
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.39458    -0.27137    -0.00099    -0.04736     0.01281    -0.00648
  -------------------------------------------------------------------------------------
  Total     -17.61336   -13.34450    -0.17645     3.69072    -0.06012    -0.17197
  in kB     -50.36102   -38.15527    -0.50452    10.55270    -0.17191    -0.49169
  external pressure =      -29.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.29 kB
  total pressure  =    -28.39 kB
  Total+kin.   -48.167     -36.857      -0.139       9.867      -0.154       0.009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.52136621 eV

  energy  without entropy=      -62.52394430  energy(sigma->0) =      -62.52201073
  enthalpy is  TOTEN    =       -62.52133123 eV   P V=        0.00003497

 d Force = 0.1164223E-01[-0.256E-02, 0.258E-01]  d Energy = 0.1172438E-01-0.821E-04
 d Force =-0.3770145E+01[-0.380E+01,-0.374E+01]  d Ewald  =-0.3770255E+01 0.110E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1613: real time    0.1613


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.521331  see above
  kinetic energy EKIN   =         0.674169
  kin. lattice  EKIN_LAT=         0.000000  (temperature  651.95 K)
  nose potential ES     =         0.035475
  nose kinetic   EPS    =         0.023140
  ---------------------------------------------------
  total energy   ETOTAL =       -61.788547 eV

  maximum distance moved by ions :      0.48E-02

    WAVPRE:  cpu time    0.0364: real time    0.0364
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0384: real time    0.0384
     LOOP+:  cpu time    7.7038: real time    7.7043


--------------------------------------- Iteration    129(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1915: real time    0.1916
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6350: real time    0.6350
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8941: real time    0.8941

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1749573E-02  (-0.2423309E+00)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6356715 magnetization 

  free energy =  -0.619477585441E+02  energy without entropy=  -0.619504076142E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1606
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8037: real time    0.8037
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.0508: real time    1.0508

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1487143E-02  (-0.3697892E-02)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6364708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7208
  3.2936  0.2733  0.4491  0.7407  0.7407  0.5721  1.5693  1.5693  0.8275  0.8275
  0.8139  0.8139  0.8377  1.2559  1.2559  1.0885  1.0885  1.2247  1.5450  1.9099
  1.9099  2.3942  2.3942  2.6348  2.6348  2.1850  2.1850  2.0590  2.0590  2.6697
  2.4620  2.4620  2.5576  2.4762  2.4762  2.2865  2.3668  2.4819

  free energy =  -0.619492456874E+02  energy without entropy=  -0.619518849158E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1656: real time    0.1657
    SETDIJ:  cpu time    0.0041: real time    0.0041
     EDDAV:  cpu time    0.8369: real time    0.8369
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0306: real time    0.0306
    --------------------------------------------
      LOOP:  cpu time    1.0930: real time    1.0931

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1933427E-03  (-0.1858546E-03)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6364212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7124
  3.2899  0.2973  1.6453  1.6453  0.7911  0.7911  0.6008  0.6067  0.6067  0.8571
  0.8571  0.8262  0.8262  0.8474  1.0752  1.0752  1.1896  1.4157  1.4157  1.5509
  2.2951  2.2951  2.6034  2.6034  1.9565  1.9829  1.9829  2.2586  2.2586  2.0572
  2.6769  2.4638  2.4638  2.2107  2.5641  2.5136  2.5136  2.4356  2.4356

  free energy =  -0.619494390301E+02  energy without entropy=  -0.619520799428E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8595: real time    0.8595
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.1055: real time    1.1056

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.1163818E-04  (-0.6946260E-05)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6364416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7513
  0.3322  1.0073  1.0073  0.5848  0.7737  0.7737  0.6580  0.7625  0.9761  0.9761
  1.0061  1.7259  1.7259  1.4509  1.4509  2.9966  1.6111  1.6111  2.8082  2.0287
  2.0287  1.9012  1.9983  2.1944  2.1944  2.5608  2.5608  2.4611  2.4611  2.6319
  2.5100  2.3378  2.3378  2.4641  2.3872

  free energy =  -0.619494506683E+02  energy without entropy=  -0.619520911536E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1625: real time    0.1625
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6607: real time    0.6607
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0256: real time    0.0256
    --------------------------------------------
      LOOP:  cpu time    0.9071: real time    0.9071

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.1062755E-04  (-0.1645980E-06)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6364424 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7584
  3.3755  0.3251  0.4960  1.0544  1.0544  0.8488  0.8488  0.7332  0.8020  0.8020
  0.9136  0.9136  1.1187  1.7574  1.7574  1.3802  2.8086  1.6144  1.7775  1.7775
  1.7788  2.5891  2.5891  1.9658  1.9658  2.4263  2.4263  2.1981  2.1981  2.5956
  2.5069  2.5069  2.2928  2.2928  2.4047  2.4047

  free energy =  -0.619494612958E+02  energy without entropy=  -0.619521017513E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1643: real time    0.1643
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5857: real time    0.5857
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    0.8342: real time    0.8342

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1131437E-05  (-0.4644278E-07)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6364432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7558
  3.5925  0.2916  0.4818  1.0909  1.0909  0.8518  0.8518  0.8352  0.8352  0.7259
  0.7319  0.8105  1.1451  1.1451  1.7985  1.7985  1.4316  1.6037  1.6037  2.8299
  2.0460  2.0460  1.9063  2.5849  2.5849  2.4455  2.4455  2.0255  2.5946  2.1879
  2.1879  2.4994  2.4879  2.4147  2.4147  2.2733  2.2733

  free energy =  -0.619494624272E+02  energy without entropy=  -0.619521026566E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5528: real time    0.5528
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    0.8001: real time    0.8001

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.2307391E-05  (-0.1576234E-07)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6364432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7623
  3.7993  0.3312  0.5119  0.8779  0.8779  0.8499  0.8499  0.7320  0.7893  0.7893
  0.7873  1.0723  1.0723  1.0802  1.6737  1.6737  1.5171  1.5171  1.6019  1.6019
  2.8604  2.2715  2.2715  2.0230  2.0230  2.1560  2.1560  2.2977  2.2977  2.5692
  2.5692  2.4699  2.4699  2.5772  2.5772  2.5240  2.5240  2.3232

  free energy =  -0.619494647346E+02  energy without entropy=  -0.619521049357E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1656: real time    0.1657
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5810: real time    0.5811
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0296: real time    0.0296
    --------------------------------------------
      LOOP:  cpu time    0.8343: real time    0.8344

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2710059E-05  (-0.8854481E-08)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6364428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7640
  3.7989  0.3348  0.5386  0.9368  0.9368  0.8678  0.8678  0.6886  0.7484  0.7484
  0.7491  1.6460  1.6460  0.9257  1.0453  1.2701  1.4906  1.4906  1.4786  1.7333
  1.7333  2.8472  1.9766  1.9766  2.1885  2.1885  2.3428  2.3428  2.5653  2.5653
  2.5993  2.5398  2.5398  2.5262  2.4662  2.4662  2.3364  2.3267  2.3267

  free energy =  -0.619494674447E+02  energy without entropy=  -0.619521076836E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1667: real time    0.1667
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5821: real time    0.5821
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.8344: real time    0.8344

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1027316E-05  (-0.5571332E-08)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6364426 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8083
  3.7249  0.3072  1.6838  1.6838  0.5814  0.6887  0.7871  0.7871  0.8104  1.0379
  1.0379  0.9483  0.9483  1.2771  1.5473  1.5473  1.7008  1.9842  1.9842  2.0095
  2.0095  2.7920  2.2789  2.2789  2.6652  2.1967  2.3272  2.3272  2.5911  2.4779
  2.4779  2.4720  2.4502  2.4502  2.4197

  free energy =  -0.619494684720E+02  energy without entropy=  -0.619521087666E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1670: real time    0.1670
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5825: real time    0.5825
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7515: real time    0.7515

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4773456E-06  (-0.2302699E-08)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6364426 magnetization 

  free energy =  -0.619494689493E+02  energy without entropy=  -0.619521092214E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0563: real time    0.0563
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1670: real time    0.1670
    STRESS:  cpu time    0.4399: real time    0.4399
    FORCOR:  cpu time    0.1643: real time    0.1643
    FORHAR:  cpu time    0.0435: real time    0.0435
    MIXING:  cpu time    0.0245: real time    0.0245
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.57275

 E6    (eV) :    -0.3931
 E8    (eV) :    -0.1796
 % E8        : 31.36
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4658.88361  4862.63922 -5628.30643   124.49888     5.08761   -17.35135
  Hartree  4684.62305  4757.43599 -4584.07950    40.88176     3.64236    -7.29904
  E(xc)    -114.34434  -113.93271  -118.20714     0.43822     0.01272    -0.04566
  Local   -9690.72753 -9949.66212  9808.11764  -153.84010    -8.54394    23.01939
  n-local   -18.40064   -18.03508   -20.86092    -1.90962     0.19111    -0.08261
  augment    -2.45394    -2.54259    -2.22334    -0.07384    -0.00116     0.00885
  Kinetic   456.79714   442.19821   536.00789    -5.71029    -0.47103     1.55898
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.38562    -0.24801    -0.00093    -0.05274     0.01402    -0.00722
  -------------------------------------------------------------------------------------
  Total     -16.62591   -12.76473    -0.17036     4.23227    -0.06832    -0.19866
  in kB     -47.53765   -36.49756    -0.48709    12.10111    -0.19535    -0.56802
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.29 kB
  total pressure  =    -26.88 kB
  Total+kin.   -45.461     -35.080      -0.103      11.555      -0.182      -0.070


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.52221636 eV

  energy  without entropy=      -62.52485663  energy(sigma->0) =      -62.52287642
  enthalpy is  TOTEN    =       -62.52218138 eV   P V=        0.00003497

 d Force = 0.7782748E-03[-0.143E-01, 0.159E-01]  d Energy = 0.8501470E-03-0.719E-04
 d Force =-0.3671670E+01[-0.370E+01,-0.364E+01]  d Ewald  =-0.3671742E+01 0.727E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1667: real time    0.1667


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.522181  see above
  kinetic energy EKIN   =         0.671749
  kin. lattice  EKIN_LAT=         0.000000  (temperature  649.61 K)
  nose potential ES     =         0.036921
  nose kinetic   EPS    =         0.024857
  ---------------------------------------------------
  total energy   ETOTAL =       -61.788655 eV

  maximum distance moved by ions :      0.47E-02

    WAVPRE:  cpu time    0.0364: real time    0.0364
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0385: real time    0.0385
     LOOP+:  cpu time   10.2619: real time   10.2624


--------------------------------------- Iteration    130(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1640: real time    0.1640
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6340: real time    0.6343
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.8639: real time    0.8642

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1045876E-01  (-0.2350785E+00)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6387493 magnetization 

  free energy =  -0.619390097074E+02  energy without entropy=  -0.619417025109E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1650: real time    0.1651
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8010: real time    0.8011
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0576: real time    0.0576
    MIXING:  cpu time    0.0257: real time    0.0257
    --------------------------------------------
      LOOP:  cpu time    1.0514: real time    1.0516

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1562435E-02  (-0.3584497E-02)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6395076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7926
  3.6899  0.4874  0.4874  1.5623  1.5623  0.6519  0.6519  0.8263  0.8263  0.8543
  0.9039  0.9039  0.9676  1.4319  1.4319  1.0992  3.0643  1.4763  1.4763  2.0639
  2.0639  1.9538  1.9538  2.3931  2.3931  2.1656  2.1656  2.2913  2.2913  2.6680
  2.5526  2.5526  2.5812  2.5033  2.5033  2.4576  2.4164

  free energy =  -0.619405721422E+02  energy without entropy=  -0.619432540413E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1606
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7718: real time    0.7719
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    1.0222: real time    1.0223

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.2033192E-03  (-0.1769489E-03)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6394430 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7785
  3.7130  0.8428  0.8428  0.4840  0.7936  0.7936  0.6010  0.6493  0.6493  1.5632
  1.5632  0.9263  0.9263  0.9703  1.4123  1.4123  1.3595  1.3595  1.4577  3.0609
  2.0749  2.0749  1.9651  2.4070  2.4070  2.6779  2.2403  2.2403  2.1287  2.2561
  2.2561  2.5506  2.5506  2.5573  2.5020  2.5020  2.3536  2.4573

  free energy =  -0.619407754614E+02  energy without entropy=  -0.619434581222E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1605
    SETDIJ:  cpu time    0.0064: real time    0.0064
     EDDAV:  cpu time    0.8565: real time    0.8565
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0594: real time    0.0594
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    1.1116: real time    1.1118

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.9251587E-05  (-0.6676892E-05)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6394600 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7634
  3.7476  0.9246  0.9246  1.6043  1.6043  1.3457  1.3457  0.4884  0.4884  0.8265
  0.8265  0.5864  0.6381  0.7188  0.9354  0.9354  1.0036  1.3892  1.4955  1.4955
  2.9820  2.4049  2.4049  2.0450  2.0450  2.7108  2.1819  2.1819  2.1334  2.1334
  2.3403  2.3403  2.5481  2.5481  2.5862  2.5105  2.5105  2.4039  2.4350

  free energy =  -0.619407847130E+02  energy without entropy=  -0.619434674897E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1588: real time    0.1588
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.6633: real time    0.6634
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8244: real time    0.8244

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.5311449E-07  (-0.1348199E-06)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6394600 magnetization 

  free energy =  -0.619407847661E+02  energy without entropy=  -0.619434675552E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1638: real time    0.1638
    STRESS:  cpu time    0.4433: real time    0.4433
    FORCOR:  cpu time    0.1641: real time    0.1641
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0268: real time    0.0268
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.57000

 E6    (eV) :    -0.3913
 E8    (eV) :    -0.1787
 % E8        : 31.35
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4659.20817  4865.70722 -5628.23326   132.61318     5.91919   -17.65537
  Hartree  4685.26662  4759.11432 -4583.25570    43.08424     3.98642    -7.52301
  E(xc)    -114.45842  -114.03733  -118.31325     0.45624     0.01544    -0.04605
  Local   -9691.57756 -9953.79189  9806.88915  -162.81245    -9.67123    23.53372
  n-local   -18.63889   -18.11349   -20.99038    -1.85834     0.17749    -0.08980
  augment    -2.47134    -2.56723    -2.23505    -0.08657    -0.00115     0.00920
  Kinetic   457.95381   442.46585   536.58927    -6.56099    -0.52618     1.54512
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.38040    -0.22752    -0.00088    -0.05802     0.01510    -0.00792
  -------------------------------------------------------------------------------------
  Total     -15.71566   -12.06772    -0.16775     4.77730    -0.08492    -0.23412
  in kB     -44.93499   -34.50463    -0.47964    13.65948    -0.24280    -0.66939
  external pressure =      -26.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.28 kB
  total pressure  =    -25.36 kB
  Total+kin.   -43.003     -33.002      -0.085      13.244      -0.249      -0.195


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.51078131 eV

  energy  without entropy=      -62.51346410  energy(sigma->0) =      -62.51145201
  enthalpy is  TOTEN    =       -62.51074633 eV   P V=        0.00003497

 d Force =-0.1148518E-01[-0.266E-01, 0.366E-02]  d Energy =-0.1143505E-01-0.501E-04
 d Force =-0.3465703E+01[-0.349E+01,-0.344E+01]  d Ewald  =-0.3465706E+01 0.318E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.510746  see above
  kinetic energy EKIN   =         0.657195
  kin. lattice  EKIN_LAT=         0.000000  (temperature  635.53 K)
  nose potential ES     =         0.038420
  nose kinetic   EPS    =         0.026593
  ---------------------------------------------------
  total energy   ETOTAL =       -61.788539 eV

  maximum distance moved by ions :      0.47E-02


 mean value of Nose-termostat <S>:     0.054 mean value of <T> :   625.848
 mean temperature <T/S>/<1/S>  :   624.286

    WAVPRE:  cpu time    0.0367: real time    0.0367
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0384: real time    0.0384
     LOOP+:  cpu time    6.0278: real time    6.0287


--------------------------------------- Iteration    131(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6157: real time    0.6157
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8395: real time    0.8395

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2075530E-01  (-0.2239716E+00)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6416650 magnetization 

  free energy =  -0.619200294133E+02  energy without entropy=  -0.619227485576E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7471: real time    0.7471
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0557
    MIXING:  cpu time    0.0254: real time    0.0254
    --------------------------------------------
      LOOP:  cpu time    0.9891: real time    0.9891

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1552257E-02  (-0.3375950E-02)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6423929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7804
  3.4200  0.3345  0.5665  0.5665  0.6851  0.7516  0.7516  0.8179  0.8179  1.3364
  1.3364  1.1834  1.1834  1.3817  1.3817  1.2909  2.2354  2.2354  2.6513  2.6513
  1.8992  1.8992  2.6147  2.6147  2.2469  2.2469  2.4984  2.4984  2.4608  2.4608
  2.0279  2.0279  2.2767  2.2767  2.1791  2.2860

  free energy =  -0.619215816703E+02  energy without entropy=  -0.619242912492E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1754: real time    0.1754
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.7681: real time    0.7681
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0296: real time    0.0296
    --------------------------------------------
      LOOP:  cpu time    1.0329: real time    1.0329

 eigenvalue-minimisations  :   244
 total energy-change (2. order) :-0.2194871E-03  (-0.1953337E-03)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6422939 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7597
  3.4079  0.3832  1.3188  1.3188  0.5871  0.5871  0.8558  0.8558  0.7322  0.7322
  0.7844  0.7844  1.0716  1.0716  1.3761  1.3761  2.2232  2.2232  1.6506  1.6506
  2.6478  2.6478  2.6674  2.6674  1.9797  1.9797  2.3383  2.3383  2.5494  2.4292
  2.4292  2.4625  2.2373  2.2373  2.2644  2.2644  1.9797

  free energy =  -0.619218011574E+02  energy without entropy=  -0.619245109682E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1634: real time    0.1634
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8307: real time    0.8308
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0273: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    1.0791: real time    1.0791

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.7096971E-05  (-0.6084130E-05)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6423064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7567
  3.4070  0.3729  0.9234  0.9234  1.2774  1.2774  0.6035  0.6035  0.7089  0.7089
  0.8489  0.8489  0.7805  1.1322  1.1322  1.4484  1.4484  2.2154  2.2154  2.9385
  1.6814  1.6814  2.6526  2.6526  1.9789  1.9789  1.9646  2.5887  2.5887  2.4658
  2.4658  2.4583  2.3167  2.3167  2.2911  2.2911  2.2694  2.2981

  free energy =  -0.619218082544E+02  energy without entropy=  -0.619245180985E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1686: real time    0.1686
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5933: real time    0.5933
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7639: real time    0.7639

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.7589515E-06  (-0.1478534E-06)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6423064 magnetization 

  free energy =  -0.619218074954E+02  energy without entropy=  -0.619245173498E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0561: real time    0.0561
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1649: real time    0.1649
    STRESS:  cpu time    0.4437: real time    0.4438
    FORCOR:  cpu time    0.1654: real time    0.1654
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0281: real time    0.0281
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.56713

 E6    (eV) :    -0.3893
 E8    (eV) :    -0.1778
 % E8        : 31.35
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4659.04209  4868.86109 -5628.07206   140.01549     6.70081   -17.86022
  Hartree  4685.78178  4760.64697 -4582.46326    45.10259     4.31301    -7.71047
  E(xc)    -114.56712  -114.13470  -118.41301     0.47221     0.01805    -0.04610
  Local   -9691.88666 -9957.80321  9805.62389  -170.99361   -10.73649    23.92001
  n-local   -18.85484   -18.19099   -21.11358    -1.80740     0.16470    -0.09762
  augment    -2.48723    -2.59151    -2.24597    -0.09838    -0.00113     0.00954
  Kinetic   459.06115   442.70771   537.13297    -7.34936    -0.58117     1.51850
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.37962    -0.21272    -0.00084    -0.06279     0.01593    -0.00853
  -------------------------------------------------------------------------------------
  Total     -14.90809   -11.33501    -0.16952     5.27876    -0.10629    -0.27489
  in kB     -42.62597   -32.40963    -0.48469    15.09329    -0.30390    -0.78599
  external pressure =      -25.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.24 kB
  total pressure  =    -23.94 kB
  Total+kin.   -40.868     -30.851      -0.088      14.786      -0.341      -0.353


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.48893511 eV

  energy  without entropy=      -62.49164497  energy(sigma->0) =      -62.48961258
  enthalpy is  TOTEN    =       -62.48890014 eV   P V=        0.00003497

 d Force =-0.2190019E-01[-0.363E-01,-0.752E-02]  d Energy =-0.2184619E-01-0.540E-04
 d Force =-0.3149096E+01[-0.317E+01,-0.312E+01]  d Ewald  =-0.3148994E+01-0.101E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.488900  see above
  kinetic energy EKIN   =         0.632406
  kin. lattice  EKIN_LAT=         0.000000  (temperature  611.56 K)
  nose potential ES     =         0.039967
  nose kinetic   EPS    =         0.028284
  ---------------------------------------------------
  total energy   ETOTAL =       -61.788243 eV

  maximum distance moved by ions :      0.45E-02

    WAVPRE:  cpu time    0.0383: real time    0.0384
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0368: real time    0.0368
     LOOP+:  cpu time    5.8605: real time    5.8607


--------------------------------------- Iteration    132(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1677: real time    0.1678
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6319: real time    0.6319
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.8645: real time    0.8645

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2622368E-01  (-0.2107102E+00)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6442280 magnetization 

  free energy =  -0.618955845765E+02  energy without entropy=  -0.618983188926E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7536: real time    0.7536
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.9969: real time    0.9969

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1554283E-02  (-0.3198477E-02)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6448908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7687
  0.3398  0.9740  0.9740  0.6500  0.6500  0.6344  0.6883  0.9190  0.9190  1.3196
  1.3196  1.2768  1.2768  1.4968  1.4968  2.2835  2.2835  2.9137  2.9137  1.8192
  1.8192  1.9058  1.9058  2.3847  2.3847  2.1881  2.1881  2.6628  2.6628  2.4420
  2.4420  2.5875  2.4942  2.3902  2.2983

  free energy =  -0.618971388598E+02  energy without entropy=  -0.618998653490E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1580
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7928: real time    0.7928
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0370: real time    1.0370

 eigenvalue-minimisations  :   244
 total energy-change (2. order) :-0.1878468E-03  (-0.1794539E-03)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6447934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7446
  0.3534  0.7775  0.7775  0.6334  0.6334  0.6929  0.9325  0.9325  0.8943  0.8943
  1.3650  1.3650  1.1614  1.4254  1.4254  2.2725  2.2725  2.9516  2.9516  1.7626
  1.7626  1.7239  1.8618  1.8618  2.1952  2.1952  2.3675  2.3675  2.6667  2.6667
  2.4493  2.4493  2.5655  2.4944  2.3904  2.3137

  free energy =  -0.618973267066E+02  energy without entropy=  -0.619000532588E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1615: real time    0.1615
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8380: real time    0.8380
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    1.0841: real time    1.0841

 eigenvalue-minimisations  :   266
 total energy-change (2. order) :-0.8396011E-05  (-0.5513833E-05)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6447976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7439
  0.3674  0.9454  0.9454  0.6439  0.6439  0.7317  0.7317  0.8434  1.1956  1.1956
  1.0757  1.0757  1.0921  1.2241  1.4816  1.4816  2.2494  2.2494  2.9748  2.9748
  1.7777  1.7777  1.7190  1.9490  1.9490  2.6825  2.6825  2.4574  2.4574  2.2051
  2.2051  2.5401  2.4349  2.4349  2.4722  2.3913  2.2659

  free energy =  -0.618973351026E+02  energy without entropy=  -0.619000617499E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1652: real time    0.1652
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5940: real time    0.5940
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0284: real time    0.0284
    --------------------------------------------
      LOOP:  cpu time    0.8454: real time    0.8455

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1994013E-05  (-0.7175355E-07)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6447982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7563
  0.3598  0.9002  0.9002  0.6594  0.6594  0.7112  0.7112  1.0134  1.0134  1.2981
  1.2981  0.9009  1.1368  1.1368  2.3150  2.3150  3.0009  3.0009  1.3781  1.6340
  1.6340  1.7306  1.7983  1.7983  1.8770  2.6812  2.6812  2.2147  2.2147  2.4581
  2.4581  2.2989  2.2989  2.5559  2.4873  2.4873  2.4150  2.3081

  free energy =  -0.618973370966E+02  energy without entropy=  -0.619000637636E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1577: real time    0.1577
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.5531: real time    0.5531
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.7978: real time    0.7980

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2523675E-05  (-0.4956549E-07)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6447991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7409
  0.3717  3.0553  3.0553  0.8390  0.8390  0.9397  0.9397  0.6266  0.7400  0.7400
  0.8740  0.8740  0.9265  1.1443  1.1443  1.1815  1.1815  2.3033  2.3033  1.7134
  1.7134  1.6615  1.7057  1.7927  1.7927  1.9058  2.6491  2.6491  2.2636  2.2636
  2.2646  2.2646  2.5024  2.5024  2.2684  2.5462  2.4784  2.4784  2.4002

  free energy =  -0.618973396203E+02  energy without entropy=  -0.619000663317E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5764: real time    0.5765
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.8215: real time    0.8216

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1289627E-05  (-0.1859499E-07)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6447994 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7602
  3.2011  3.0273  0.3992  0.5201  0.9671  0.9671  0.6210  2.2612  2.2612  0.7637
  0.9710  0.9710  1.4062  1.4062  1.0137  1.0817  1.4581  1.4581  1.3395  2.5659
  2.5659  2.6171  2.3293  2.3293  1.6642  1.8070  1.8070  2.5132  2.5132  2.3606
  2.3606  1.9433  1.9433  2.0339  2.1589

  free energy =  -0.618973409099E+02  energy without entropy=  -0.619000676291E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5465: real time    0.5465
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7079: real time    0.7079

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.9462460E-06  (-0.1021097E-07)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6447994 magnetization 

  free energy =  -0.618973418562E+02  energy without entropy=  -0.619000685739E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0560: real time    0.0560
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1650: real time    0.1650
    STRESS:  cpu time    0.4423: real time    0.4423
    FORCOR:  cpu time    0.1742: real time    0.1742
    FORHAR:  cpu time    0.0432: real time    0.0432
    MIXING:  cpu time    0.0239: real time    0.0239
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.56419

 E6    (eV) :    -0.3874
 E8    (eV) :    -0.1768
 % E8        : 31.34
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4658.55564  4871.82299 -5627.82305   146.38176     7.44426   -17.95889
  Hartree  4686.18318  4761.94722 -4581.72147    46.86291     4.61906    -7.86022
  E(xc)    -114.66397  -114.21923  -118.50057     0.48562     0.02056    -0.04582
  Local   -9691.83133 -9961.40412  9804.36480  -178.06427   -11.74172    24.17437
  n-local   -19.04363   -18.25862   -21.22375    -1.75982     0.15234    -0.10599
  augment    -2.50056    -2.61351    -2.25534    -0.10838    -0.00109     0.00980
  Kinetic   460.07439   442.88246   537.60716    -8.04631    -0.63627     1.48038
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.38374    -0.20670    -0.00082    -0.06650     0.01637    -0.00899
  -------------------------------------------------------------------------------------
  Total     -14.22767   -10.66717    -0.17069     5.68500    -0.12648    -0.31535
  in kB     -40.68046   -30.50011    -0.48804    16.25483    -0.36165    -0.90166
  external pressure =      -23.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.18 kB
  total pressure  =    -22.71 kB
  Total+kin.   -39.113     -28.906      -0.099      16.031      -0.437      -0.523


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.46153523 eV

  energy  without entropy=      -62.46426195  energy(sigma->0) =      -62.46221691
  enthalpy is  TOTEN    =       -62.46150026 eV   P V=        0.00003497

 d Force =-0.2747623E-01[-0.404E-01,-0.145E-01]  d Energy =-0.2739988E-01-0.763E-04
 d Force =-0.2724698E+01[-0.275E+01,-0.270E+01]  d Ewald  =-0.2724475E+01-0.223E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1730: real time    0.1730


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.461500  see above
  kinetic energy EKIN   =         0.602231
  kin. lattice  EKIN_LAT=         0.000000  (temperature  582.38 K)
  nose potential ES     =         0.041560
  nose kinetic   EPS    =         0.029879
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787831 eV

  maximum distance moved by ions :      0.43E-02

    WAVPRE:  cpu time    0.0365: real time    0.0365
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0413: real time    0.0413
     LOOP+:  cpu time    8.3303: real time    8.3308


--------------------------------------- Iteration    133(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1617: real time    0.1617
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6181: real time    0.6182
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0578: real time    0.0578
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8461: real time    0.8462

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2465849E-01  (-0.1976126E+00)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6462263 magnetization 

  free energy =  -0.618726824151E+02  energy without entropy=  -0.618754253925E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1668: real time    0.1668
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7520: real time    0.7521
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    1.0021: real time    1.0022

 eigenvalue-minimisations  :   234
 total energy-change (2. order) :-0.1466472E-02  (-0.3100515E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6468507 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7453
  3.2057  3.0659  0.3967  0.5347  0.8714  0.8714  2.3317  2.3317  0.7449  0.7449
  0.8772  0.8772  0.9047  0.9047  1.5050  1.5050  1.0811  1.3818  1.3818  1.2245
  1.3552  2.8297  2.2111  2.2111  2.6030  2.6030  2.2660  2.2660  2.5286  2.4869
  2.4352  2.3884  1.9225  1.9225  2.0162  1.8658  1.9240

  free energy =  -0.618741488873E+02  energy without entropy=  -0.618768860946E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1559: real time    0.1559
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7614: real time    0.7617
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0054: real time    1.0058

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.1421484E-03  (-0.1501695E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6467537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7288
  3.2422  3.0807  2.9306  2.3225  2.3225  0.3933  0.8814  0.8814  0.5651  0.5651
  0.7855  0.7855  0.7502  0.9648  0.9648  1.0049  1.0891  1.1770  1.5260  1.5260
  1.4452  1.4452  1.3603  1.8562  1.8562  2.2540  2.2540  1.9123  1.9891  1.9891
  2.2663  2.2663  2.6062  2.6062  2.5306  2.4540  2.4540  2.3922

  free energy =  -0.618742910357E+02  energy without entropy=  -0.618770283074E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.8539: real time    0.8539
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0571: real time    0.0571
    MIXING:  cpu time    0.0285: real time    0.0285
    --------------------------------------------
      LOOP:  cpu time    1.1010: real time    1.1010

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.2685822E-04  (-0.5325749E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6467626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7248
  3.2822  3.0507  2.3374  2.3374  0.3965  0.5104  1.0103  1.0103  0.6602  0.6602
  0.8564  0.8564  0.8296  0.8296  0.9981  1.0669  1.0669  1.4823  1.4823  1.2161
  1.3759  1.3759  2.8369  1.6077  1.9523  1.9523  2.2731  2.2731  2.6221  2.6221
  2.2454  2.2454  2.5603  2.4618  2.4618  2.4109  1.8789  2.1680  2.0033

  free energy =  -0.618743178939E+02  energy without entropy=  -0.618770551843E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1616
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5939: real time    0.5939
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0601: real time    0.0601
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.8451: real time    0.8451

 eigenvalue-minimisations  :   164
 total energy-change (2. order) :-0.1534547E-04  (-0.1413558E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6467589 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7592
  0.4837  0.5835  0.9439  0.9439  0.8072  0.8072  0.8248  1.2276  1.2276  0.9509
  1.8350  1.8350  1.1629  1.5923  1.5923  1.3300  1.3300  1.3227  1.4401  2.9602
  2.4364  2.4364  2.6293  2.6293  2.7290  2.7290  2.0731  2.0731  2.2560  2.2560
  2.4998  2.4998  2.4866  2.3314  2.3069

  free energy =  -0.618743332394E+02  energy without entropy=  -0.618770705601E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1600
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5426: real time    0.5426
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0255: real time    0.0255
    --------------------------------------------
      LOOP:  cpu time    0.7885: real time    0.7887

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1024777E-04  (-0.6814374E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6467572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7706
  0.5069  0.9179  0.9179  0.6497  0.7254  0.7254  0.7747  3.0430  0.9616  1.2684
  1.2684  1.1656  1.1656  1.5811  1.5811  1.3237  1.4307  1.4307  1.8631  1.8631
  2.4587  2.4587  1.8603  2.8048  2.6998  2.6056  2.6056  2.3395  2.3395  2.1473
  2.1473  2.5208  2.4806  2.4176  2.3865  2.3067

  free energy =  -0.618743434872E+02  energy without entropy=  -0.618770808298E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1557: real time    0.1557
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5413: real time    0.5414
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0268: real time    0.0268
    --------------------------------------------
      LOOP:  cpu time    0.7843: real time    0.7845

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1051616E-04  (-0.4495060E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6467570 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7660
  3.1374  0.9309  0.9309  0.4953  0.6467  0.7354  0.7354  0.7536  1.2699  1.2699
  1.0079  1.0079  1.2102  1.2102  1.1744  1.9744  1.9744  1.4317  1.4317  1.6380
  1.6380  2.8354  2.3838  2.3838  2.7206  2.5905  2.5905  2.5977  2.4590  2.4590
  2.4855  2.0087  2.1832  2.1832  2.3983  2.3284  2.1290

  free energy =  -0.618743540033E+02  energy without entropy=  -0.618770913441E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5733: real time    0.5734
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.8185: real time    0.8186

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.2793973E-05  (-0.1605368E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6467567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7779
  3.4091  0.4158  0.7125  0.7125  0.6655  0.9211  0.9211  0.8078  0.9257  0.9488
  1.2782  1.2782  1.1365  1.1365  1.4242  1.4242  1.3897  1.3897  1.7979  1.7979
  1.9965  1.9965  2.4693  2.4693  2.8120  2.7295  2.5993  2.5993  2.4828  2.4828
  2.5763  2.4954  2.4167  2.3589  2.1366  2.1366  2.1896  2.1210

  free energy =  -0.618743567973E+02  energy without entropy=  -0.618770941305E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1588: real time    0.1588
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5820: real time    0.5820
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0332: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time    0.8345: real time    0.8345

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1095817E-05  (-0.7900450E-08)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6467569 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7885
  3.5701  0.5047  0.5337  0.8809  0.8809  0.7624  0.7624  0.8036  0.8881  0.8881
  0.9376  1.2977  1.2977  1.0930  1.2271  1.3345  1.3345  1.8582  1.8582  1.7966
  1.7966  2.3456  2.3456  2.8353  2.6336  2.6336  2.6802  2.6802  2.4981  2.4981
  2.5592  2.1362  2.1362  2.0718  2.0718  2.4093  2.3428  2.3428  2.2239

  free energy =  -0.618743578931E+02  energy without entropy=  -0.618770952185E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5357: real time    0.5357
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6988: real time    0.6988

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.6465352E-06  (-0.4055377E-08)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6467569 magnetization 

  free energy =  -0.618743585396E+02  energy without entropy=  -0.618770958588E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0598
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1641: real time    0.1641
    STRESS:  cpu time    0.4424: real time    0.4424
    FORCOR:  cpu time    0.1628: real time    0.1628
    FORHAR:  cpu time    0.0428: real time    0.0428
    MIXING:  cpu time    0.0273: real time    0.0273
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.56128

 E6    (eV) :    -0.3854
 E8    (eV) :    -0.1759
 % E8        : 31.34
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4657.96935  4874.28072 -5627.49223   151.45049     8.16109   -17.95182
  Hartree  4686.49234  4762.92514 -4581.04518    48.30850     4.90206    -7.97360
  E(xc)    -114.74282  -114.28591  -118.57084     0.49606     0.02297    -0.04526
  Local   -9691.63363 -9964.27660  9803.15115  -183.77484   -12.69018    24.30276
  n-local   -19.20037   -18.30729   -21.31317    -1.71700     0.13989    -0.11460
  augment    -2.51027    -2.63108    -2.26258    -0.11582    -0.00109     0.00987
  Kinetic   460.94694   442.94990   537.97490    -8.63299    -0.69117     1.43293
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.39272    -0.21161    -0.00083    -0.06865     0.01633    -0.00923
  -------------------------------------------------------------------------------------
  Total     -13.68883   -10.17438    -0.17643     5.94574    -0.14009    -0.34895
  in kB     -39.13980   -29.09109    -0.50446    17.00037    -0.40056    -0.99773
  external pressure =      -22.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.12 kB
  total pressure  =    -21.79 kB
  Total+kin.   -37.758     -27.469      -0.134      16.843      -0.514      -0.680


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.43563734 eV

  energy  without entropy=      -62.43837466  energy(sigma->0) =      -62.43632167
  enthalpy is  TOTEN    =       -62.43560237 eV   P V=        0.00003497

 d Force =-0.2594800E-01[-0.370E-01,-0.149E-01]  d Energy =-0.2589789E-01-0.501E-04
 d Force =-0.2202579E+01[-0.223E+01,-0.218E+01]  d Ewald  =-0.2202254E+01-0.325E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1618


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.435602  see above
  kinetic energy EKIN   =         0.573750
  kin. lattice  EKIN_LAT=         0.000000  (temperature  554.84 K)
  nose potential ES     =         0.043194
  nose kinetic   EPS    =         0.031353
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787305 eV

  maximum distance moved by ions :      0.41E-02

    WAVPRE:  cpu time    0.0355: real time    0.0355
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0371: real time    0.0371
     LOOP+:  cpu time    9.8778: real time    9.8788


--------------------------------------- Iteration    134(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1636: real time    0.1636
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6201: real time    0.6201
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8509: real time    0.8509

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1460620E-01  (-0.1873291E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6474547 magnetization 

  free energy =  -0.618597516889E+02  energy without entropy=  -0.618624995945E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1620: real time    0.1620
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7391: real time    0.7391
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0569: real time    0.0569
    MIXING:  cpu time    0.0246: real time    0.0246
    --------------------------------------------
      LOOP:  cpu time    0.9847: real time    0.9847

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.1359248E-02  (-0.3110411E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6481076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7813
  0.8240  0.8240  0.6389  0.6389  0.6805  0.8370  0.8370  0.8692  0.8692  0.9935
  1.2146  1.2146  3.0712  1.2513  1.7092  1.7092  2.0175  2.0175  1.6415  1.6415
  2.8418  2.7377  2.6582  2.6582  1.9879  1.9879  2.2279  2.2279  2.4736  2.4736
  2.5514  2.4997  2.4997  2.3879  2.2071  2.2071

  free energy =  -0.618611109369E+02  energy without entropy=  -0.618638550957E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1609: real time    0.1610
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8051: real time    0.8054
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0298: real time    0.0299
    --------------------------------------------
      LOOP:  cpu time    1.0565: real time    1.0569

 eigenvalue-minimisations  :   246
 total energy-change (2. order) :-0.2283853E-03  (-0.1737516E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6480049 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7554
  0.6411  0.6411  0.8805  0.8805  0.6588  0.6588  0.9048  0.9048  0.8703  0.8703
  0.9940  1.2183  1.2183  3.0738  1.2416  1.6992  1.6992  1.9947  1.9947  1.5326
  2.8329  2.6691  2.6691  2.7332  1.7536  2.2306  2.2306  1.9470  1.9470  2.4722
  2.4722  2.5449  2.4996  2.4996  2.2529  2.2529  2.3639

  free energy =  -0.618613393222E+02  energy without entropy=  -0.618640833962E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1659: real time    0.1659
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8144: real time    0.8144
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0630: real time    0.0630
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    1.0733: real time    1.0733

 eigenvalue-minimisations  :   252
 total energy-change (2. order) : 0.5392363E-05  (-0.3850486E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6480137 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7408
  3.1551  0.7835  0.7835  1.0042  1.0042  0.5406  0.6606  0.6606  0.9187  0.9187
  0.8494  0.9190  0.9845  1.2004  1.2004  1.2774  1.6861  1.6861  2.0803  2.0803
  1.5308  1.6686  2.8017  2.6816  2.6816  1.9237  1.9237  2.6882  2.2801  2.2801
  2.4617  2.4617  2.5235  2.4846  2.4846  2.3875  2.2463  2.2463

  free energy =  -0.618613339298E+02  energy without entropy=  -0.618640780103E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5863: real time    0.5863
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.8318: real time    0.8318

 eigenvalue-minimisations  :   162
 total energy-change (2. order) :-0.7582460E-05  (-0.9447425E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6480118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7537
  3.1529  0.5092  0.8492  0.8492  0.6491  0.6491  0.8861  0.8861  1.6706  1.6706
  0.7993  0.7993  0.9609  0.9609  1.2443  1.2443  1.1265  1.1265  1.6916  1.6916
  2.9281  1.6136  2.2600  2.2600  1.9252  1.9252  2.6037  2.6037  2.6953  2.4662
  2.4662  2.3346  2.3346  2.2556  2.2556  2.5362  2.5362  2.4888  2.4888

  free energy =  -0.618613415123E+02  energy without entropy=  -0.618640856400E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1626: real time    0.1626
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5386: real time    0.5386
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.7872: real time    0.7872

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.6698863E-05  (-0.4470079E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6480107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7982
  3.1457  0.8031  0.8031  0.6626  0.6626  0.6760  0.8244  0.8244  0.8783  1.0996
  1.0996  1.2141  1.6907  1.6907  1.4224  1.6810  1.6810  1.6248  2.1999  2.1999
  1.9696  1.9696  2.8358  2.5319  2.5319  2.1617  2.1617  2.5936  2.5936  2.6338
  2.4242  2.4242  2.4736  2.4736  2.2756

  free energy =  -0.618613482111E+02  energy without entropy=  -0.618640923515E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5517: real time    0.5517
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.7937: real time    0.7937

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.3452315E-05  (-0.1219771E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6480105 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7970
  3.2105  0.8031  0.8031  0.6084  0.6084  0.7034  0.8282  0.8282  0.8552  1.1093
  1.1093  3.1389  1.1414  1.1414  1.4761  1.6432  1.6432  1.7062  1.7062  2.2201
  2.2201  1.9688  1.9688  1.9371  2.5093  2.5093  2.6296  2.6296  2.6402  2.2772
  2.2772  2.4673  2.4673  2.4503  2.3543  2.1034

  free energy =  -0.618613516634E+02  energy without entropy=  -0.618640957921E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5540: real time    0.5540
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0594: real time    0.0594
    MIXING:  cpu time    0.0268: real time    0.0268
    --------------------------------------------
      LOOP:  cpu time    0.8007: real time    0.8007

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1603422E-05  (-0.6104434E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6480105 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8093
  3.5951  3.2156  0.7663  0.7663  0.6577  0.6577  0.7042  0.7984  0.7984  0.8828
  1.1081  1.1081  1.1541  1.1541  1.6379  1.6379  1.4518  1.4967  2.2468  2.2468
  1.7324  1.7324  1.9594  1.9594  2.0512  2.0512  2.4777  2.4777  2.6431  2.6431
  2.5662  2.4967  2.4967  2.4381  2.4184  2.4184  2.2957

  free energy =  -0.618613532669E+02  energy without entropy=  -0.618640973885E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5610: real time    0.5687
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7209: real time    0.7287

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.6413443E-06  (-0.2520186E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6480105 magnetization 

  free energy =  -0.618613539082E+02  energy without entropy=  -0.618640980329E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0561: real time    0.0561
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1643: real time    0.1643
    STRESS:  cpu time    0.4395: real time    0.4395
    FORCOR:  cpu time    0.1639: real time    0.1639
    FORHAR:  cpu time    0.0436: real time    0.0436
    MIXING:  cpu time    0.0268: real time    0.0268
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.55849

 E6    (eV) :    -0.3835
 E8    (eV) :    -0.1750
 % E8        : 31.33
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4657.52555  4875.92333 -5627.09104   155.04372     8.85669   -17.84952
  Hartree  4686.74222  4763.50143 -4580.45144    49.39591     5.15910    -8.05375
  E(xc)    -114.79785  -114.33006  -118.61895     0.50343     0.02527    -0.04450
  Local   -9691.54336 -9966.11778  9802.02901  -187.95560   -13.58110    24.32043
  n-local   -19.32032   -18.32928   -21.37510    -1.67965     0.12685    -0.12297
  augment    -2.51540    -2.64199    -2.26706    -0.11997    -0.00125     0.00972
  Kinetic   461.63422   442.87582   538.20668    -9.09920    -0.74452     1.37916
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.40570    -0.22757    -0.00086    -0.06900     0.01579    -0.00922
  -------------------------------------------------------------------------------------
  Total     -13.29829    -9.96374    -0.18641     6.01965    -0.14317    -0.37064
  in kB     -38.02315   -28.48883    -0.53300    17.21167    -0.40935    -1.05974
  external pressure =      -22.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.08 kB
  total pressure  =    -21.27 kB
  Total+kin.   -36.797     -26.828      -0.189      17.116      -0.554      -0.801


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.41984520 eV

  energy  without entropy=      -62.42258933  energy(sigma->0) =      -62.42053124
  enthalpy is  TOTEN    =       -62.41981023 eV   P V=        0.00003497

 d Force =-0.1582153E-01[-0.247E-01,-0.698E-02]  d Energy =-0.1579214E-01-0.294E-04
 d Force =-0.1600384E+01[-0.163E+01,-0.158E+01]  d Ewald  =-0.1600003E+01-0.381E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1587


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.419810  see above
  kinetic energy EKIN   =         0.555469
  kin. lattice  EKIN_LAT=         0.000000  (temperature  537.16 K)
  nose potential ES     =         0.044866
  nose kinetic   EPS    =         0.032726
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786749 eV

  maximum distance moved by ions :      0.38E-02

    WAVPRE:  cpu time    0.0366: real time    0.0366
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0381: real time    0.0382
     LOOP+:  cpu time    9.0470: real time    9.0554


--------------------------------------- Iteration    135(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1585
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6056: real time    0.6056
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8281: real time    0.8282

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.4339582E-02  (-0.1831960E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6477414 magnetization 

  free energy =  -0.618656928490E+02  energy without entropy=  -0.618684434761E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7558: real time    0.7558
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0311: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time    1.0059: real time    1.0060

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.1227530E-02  (-0.3314269E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6484339 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7935
  4.2263  3.1961  0.7353  0.7353  0.5639  0.6128  0.6128  0.7968  0.7968  1.1187
  1.1187  0.7866  0.8373  1.1131  1.1131  1.1685  1.6936  1.6936  1.5438  1.7007
  1.7007  2.1987  2.1987  1.8197  1.9476  1.9476  2.4518  2.4518  2.2219  2.2219
  2.3129  2.4539  2.4539  2.6362  2.6362  2.4899  2.4899  2.5833  2.5655

  free energy =  -0.618669203794E+02  energy without entropy=  -0.618696688717E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1569
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7280: real time    0.7282
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9702: real time    0.9704

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.2001943E-03  (-0.1473351E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6484280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7706
  3.6624  0.8208  0.8208  0.6906  0.6906  0.6352  1.0538  1.0538  0.7195  0.8366
  1.0132  1.0132  1.1163  1.4365  1.4365  1.5181  1.6965  1.6965  1.9352  1.9352
  2.2920  2.2920  1.9714  2.1932  2.1932  2.7584  2.5953  2.5953  2.6403  2.6403
  2.4451  2.4451  2.3925  2.3925  2.3424

  free energy =  -0.618671205737E+02  energy without entropy=  -0.618698690636E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1614
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8196: real time    0.8196
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0247: real time    0.0247
    --------------------------------------------
      LOOP:  cpu time    1.0648: real time    1.0648

 eigenvalue-minimisations  :   262
 total energy-change (2. order) :-0.1191151E-04  (-0.5066705E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6484280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7504
  3.8096  0.9160  0.9160  0.7539  0.7539  0.5236  0.6533  0.7283  0.9069  0.9069
  0.8355  1.1207  1.1207  1.1192  1.4341  1.4341  2.7630  2.7262  2.3103  2.3103
  2.5696  2.5696  2.4171  2.4171  2.5213  2.5213  2.4156  2.1660  2.1660  2.2795
  1.9717  1.9717  1.9831  1.6759  1.6759  1.6503

  free energy =  -0.618671324852E+02  energy without entropy=  -0.618698809448E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1609
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6025: real time    0.6028
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7651: real time    0.7656

 eigenvalue-minimisations  :   170
 total energy-change (2. order) :-0.9606515E-06  (-0.1388049E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6484280 magnetization 

  free energy =  -0.618671334459E+02  energy without entropy=  -0.618698819146E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0560: real time    0.0560
    FORLOC:  cpu time    0.0126: real time    0.0127
    FORNL :  cpu time    0.1654: real time    0.1655
    STRESS:  cpu time    0.4414: real time    0.4414
    FORCOR:  cpu time    0.1650: real time    0.1650
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0257: real time    0.0257
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.55594

 E6    (eV) :    -0.3818
 E8    (eV) :    -0.1742
 % E8        : 31.33
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4657.45324  4876.48562 -5626.63564   157.07815     9.52599   -17.67308
  Hartree  4686.96820  4763.61356 -4579.95302    50.10424     5.38670    -8.10517
  E(xc)    -114.82482  -114.34852  -118.64143     0.50779     0.02743    -0.04363
  Local   -9691.80028 -9966.67523  9801.03990  -190.53713   -14.40674    24.25101
  n-local   -19.39891   -18.31813   -21.40339    -1.64710     0.11294    -0.13043
  augment    -2.51515    -2.64496    -2.26827    -0.12025    -0.00165     0.00937
  Kinetic   462.09876   442.63428   538.27820    -9.44624    -0.79459     1.32286
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42114    -0.25220    -0.00091    -0.06774     0.01487    -0.00897
  -------------------------------------------------------------------------------------
  Total     -13.05776   -10.12323    -0.20219     5.87172    -0.13505    -0.37805
  in kB     -37.33541   -28.94484    -0.57812    16.78871    -0.38614    -1.08093
  external pressure =      -22.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.06 kB
  total pressure  =    -21.23 kB
  Total+kin.   -36.206     -27.214      -0.268      16.768      -0.549      -0.874


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.42307173 eV

  energy  without entropy=      -62.42582020  energy(sigma->0) =      -62.42375885
  enthalpy is  TOTEN    =       -62.42303676 eV   P V=        0.00003497

 d Force = 0.3208319E-02[-0.354E-02, 0.996E-02]  d Energy = 0.3226529E-02-0.182E-04
 d Force =-0.9457936E+00[-0.974E+00,-0.917E+00]  d Ewald  =-0.9453961E+00-0.397E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.423037  see above
  kinetic energy EKIN   =         0.556066
  kin. lattice  EKIN_LAT=         0.000000  (temperature  537.74 K)
  nose potential ES     =         0.046573
  nose kinetic   EPS    =         0.034071
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786327 eV

  maximum distance moved by ions :      0.34E-02

    WAVPRE:  cpu time    0.0360: real time    0.0360
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0369: real time    0.0369
     LOOP+:  cpu time    5.7805: real time    5.7816


--------------------------------------- Iteration    136(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1616
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6135: real time    0.6135
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8391: real time    0.8393

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3031960E-01  (-0.1884264E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6470797 magnetization 

  free energy =  -0.618974520847E+02  energy without entropy=  -0.619002039887E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1551: real time    0.1551
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7224: real time    0.7224
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9626: real time    0.9626

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.8581126E-03  (-0.3636219E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6478175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7305
  4.0044  0.7084  0.7084  1.2010  1.2010  0.5563  0.5563  0.7256  0.7256  0.7992
  0.7992  0.9339  0.9339  1.1047  1.1047  1.0524  1.4853  1.4853  1.6030  1.6893
  1.9479  1.9479  2.2141  2.2141  2.5013  2.5013  2.7694  2.7004  2.5901  2.5901
  2.5080  2.5080  2.4019  2.2576  2.2576  2.2138  2.2138  2.0431

  free energy =  -0.618983101973E+02  energy without entropy=  -0.619010611458E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7100: real time    0.7100
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    0.9557: real time    0.9557

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.1779488E-03  (-0.1726087E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6479204 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7106
  4.0055  0.5847  0.5847  0.7639  0.7639  0.6060  0.6060  1.2264  1.2264  0.7758
  0.8662  0.8662  0.9888  0.9888  1.1022  1.1022  1.0400  2.8217  1.4593  1.4593
  2.7143  2.5261  2.5261  2.2238  2.2238  1.9403  1.9403  1.6294  1.7050  2.5521
  2.5521  2.5145  2.5145  2.4003  2.2552  2.2552  2.1855  2.1855  2.0313

  free energy =  -0.618984881461E+02  energy without entropy=  -0.619012390919E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8321: real time    0.8321
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    1.0758: real time    1.0759

 eigenvalue-minimisations  :   262
 total energy-change (2. order) :-0.1789678E-04  (-0.6387036E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6479254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7428
  4.0923  1.3059  1.3059  0.4673  0.5884  0.7230  0.7230  1.2301  1.2301  0.7006
  0.9666  0.9666  0.8834  1.0213  1.3110  1.3110  1.4151  1.5394  1.8443  1.8443
  2.1073  2.1073  2.4750  2.4750  2.6062  2.6062  2.2534  2.2534  2.0817  2.1760
  2.6117  2.3597  2.3862  2.5146  2.5146

  free energy =  -0.618985060429E+02  energy without entropy=  -0.619012569882E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1609
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5748: real time    0.5748
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0255: real time    0.0255
    --------------------------------------------
      LOOP:  cpu time    0.8193: real time    0.8193

 eigenvalue-minimisations  :   158
 total energy-change (2. order) :-0.7042790E-05  (-0.1712072E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6479268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7558
  4.0935  0.4421  1.4804  1.4804  1.0568  1.0568  0.5606  0.7548  0.7548  0.7895
  0.7895  0.8724  1.0344  1.0344  1.2409  1.2409  1.4518  1.4518  1.5771  2.3369
  2.3369  1.9430  1.9430  2.2184  2.2184  2.0998  2.5382  2.5382  2.6517  2.6517
  2.3504  2.3504  2.5975  2.5200  2.4110  2.3412

  free energy =  -0.618985130856E+02  energy without entropy=  -0.619012640255E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1526: real time    0.1526
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.4991: real time    0.4991
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6537: real time    0.6537

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.8821185E-06  (-0.6292020E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6479268 magnetization 

  free energy =  -0.618985139678E+02  energy without entropy=  -0.619012649200E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1660: real time    0.1660
    STRESS:  cpu time    0.4405: real time    0.4405
    FORCOR:  cpu time    0.1665: real time    0.1665
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0255: real time    0.0255
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.55370

 E6    (eV) :    -0.3803
 E8    (eV) :    -0.1734
 % E8        : 31.33
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4657.93547  4875.79386 -5626.14604   157.56818    10.15280   -17.45149
  Hartree  4687.21721  4763.23231 -4579.56506    50.42476     5.58125    -8.13276
  E(xc)    -114.82135  -114.33961  -118.63634     0.50947     0.02944    -0.04275
  Local   -9692.61469 -9965.79393  9800.22533  -191.52971   -15.15245    24.12274
  n-local   -19.43286   -18.27031   -21.39450    -1.61908     0.09820    -0.13638
  augment    -2.50929    -2.63930    -2.26592    -0.11647    -0.00221     0.00886
  Kinetic   462.31860   442.21819   538.18329    -9.67805    -0.83970     1.26838
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.43712    -0.28146    -0.00097    -0.06541     0.01373    -0.00857
  -------------------------------------------------------------------------------------
  Total     -12.96168   -10.69790    -0.21786     5.49368    -0.11894    -0.37197
  in kB     -37.06067   -30.58797    -0.62292    15.70781    -0.34007    -1.06357
  external pressure =      -22.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.08 kB
  total pressure  =    -21.68 kB
  Total+kin.   -35.941     -28.736      -0.352      15.794      -0.506      -0.898


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.45221582 eV

  energy  without entropy=      -62.45496677  energy(sigma->0) =      -62.45290356
  enthalpy is  TOTEN    =       -62.45218085 eV   P V=        0.00003497

 d Force = 0.2912847E-01[ 0.237E-01, 0.346E-01]  d Energy = 0.2914409E-01-0.156E-04
 d Force =-0.2804631E+00[-0.316E+00,-0.245E+00]  d Ewald  =-0.2800588E+00-0.404E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1564: real time    0.1564


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.452181  see above
  kinetic energy EKIN   =         0.582116
  kin. lattice  EKIN_LAT=         0.000000  (temperature  562.93 K)
  nose potential ES     =         0.048315
  nose kinetic   EPS    =         0.035514
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786236 eV

  maximum distance moved by ions :      0.38E-02

    WAVPRE:  cpu time    0.0365: real time    0.0365
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0366: real time    0.0366
     LOOP+:  cpu time    6.4539: real time    6.4542


--------------------------------------- Iteration    137(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6092: real time    0.6092
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8307: real time    0.8308

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.5829217E-01  (-0.2048423E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6455638 magnetization 

  free energy =  -0.619568052557E+02  energy without entropy=  -0.619595572454E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7987: real time    0.7987
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0577: real time    0.0577
    MIXING:  cpu time    0.0299: real time    0.0299
    --------------------------------------------
      LOOP:  cpu time    1.0456: real time    1.0456

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.1749868E-03  (-0.4136351E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6463121 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7200
  4.0668  0.5744  0.5744  0.8406  0.8406  1.1750  1.1750  0.8524  0.8524  0.7544
  0.7544  0.7495  0.8735  1.1429  1.1429  1.1383  1.1383  1.5990  1.5990  1.4615
  2.3841  2.3841  2.1896  2.1896  2.5756  2.5756  2.6814  2.6814  2.5881  2.4935
  2.4522  2.4522  2.2725  2.2725  1.8488  1.9566  1.9566  2.0986

  free energy =  -0.619569802425E+02  energy without entropy=  -0.619597318725E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1565: real time    0.1565
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7139: real time    0.7140
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.9599: real time    0.9600

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.2381208E-03  (-0.2361383E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6465311 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7062
  4.0674  0.9125  0.9125  0.6418  0.6418  0.5857  0.5857  1.0930  1.0930  0.9181
  0.9181  0.7972  0.7972  0.8276  1.1494  1.2065  1.2065  1.5101  1.5101  1.5907
  1.5907  1.7560  2.5883  2.5883  2.7070  2.6567  2.1698  2.1698  2.2117  2.2117
  2.5801  2.4870  2.4205  2.4205  2.3548  2.3548  2.3009  2.0042  2.0042

  free energy =  -0.619572183633E+02  energy without entropy=  -0.619599699884E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1617: real time    0.1617
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.9150: real time    0.9150
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    1.1653: real time    1.1654

 eigenvalue-minimisations  :   288
 total energy-change (2. order) :-0.3938123E-05  (-0.7688379E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6465363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7351
  3.2710  0.4207  0.5218  0.7855  0.7855  1.0096  1.0096  0.8276  0.8276  0.9140
  1.0416  1.0416  1.3415  1.3415  1.4195  1.4195  1.7922  1.7922  1.6542  1.6542
  2.1822  2.1822  2.7397  2.7397  2.5862  2.5862  2.5569  2.5075  2.5075  2.3649
  2.3649  1.9914  2.1248  2.1248  2.2979

  free energy =  -0.619572223015E+02  energy without entropy=  -0.619599739216E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1565: real time    0.1565
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5856: real time    0.5857
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0567: real time    0.0567
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    0.8261: real time    0.8261

 eigenvalue-minimisations  :   158
 total energy-change (2. order) :-0.3095217E-05  (-0.1598428E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6465351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7377
  3.2636  1.0399  1.0399  0.4954  0.6525  0.6525  0.8636  0.8636  0.7963  0.7963
  0.8928  1.2452  1.2452  1.8095  1.8095  1.3706  1.3706  1.3617  1.4871  1.4871
  2.0671  2.0671  2.7296  2.7296  2.6004  2.6004  2.5370  2.5370  2.5117  2.4053
  2.4053  2.0260  2.1623  2.1623  2.1929  2.2788

  free energy =  -0.619572253967E+02  energy without entropy=  -0.619599770242E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0020
     EDDAV:  cpu time    0.5091: real time    0.5094
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.7528: real time    0.7533

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.6351208E-05  (-0.9530054E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6465347 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7433
  3.3090  0.5211  0.6087  0.6087  0.8837  0.8837  1.2307  1.2307  0.8065  0.8065
  0.8999  1.6063  1.6063  1.2142  1.2142  1.1790  1.7717  1.7717  1.3692  1.5296
  1.5296  2.1579  2.1579  2.7780  2.7340  2.6142  2.6142  2.4145  2.4145  2.5604
  2.4906  2.4906  1.8715  2.0439  2.1112  2.1927  2.2730

  free energy =  -0.619572317479E+02  energy without entropy=  -0.619599833753E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1636: real time    0.1637
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5701: real time    0.5701
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    0.8193: real time    0.8193

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.4677874E-05  (-0.5038534E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6465345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7457
  3.2394  0.5229  0.5858  0.5858  1.0171  1.0171  0.8996  0.8996  0.8452  0.8452
  0.8689  1.0301  1.0301  2.9864  1.3144  1.3144  1.3407  1.6211  1.6211  1.4898
  2.0202  2.0202  1.8181  1.8181  2.5815  2.5815  2.1512  2.1512  2.7248  2.0479
  2.5590  2.5343  2.5343  2.4403  2.4403  2.3200  2.3200  2.1981

  free energy =  -0.619572364258E+02  energy without entropy=  -0.619599880553E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1553: real time    0.1553
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5369: real time    0.5369
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0299: real time    0.0299
    --------------------------------------------
      LOOP:  cpu time    0.7794: real time    0.7794

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2136321E-05  (-0.2493236E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6465343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7398
  3.2348  0.6023  0.6023  0.5337  0.9231  0.9231  0.8490  0.8490  0.7993  0.7993
  0.9958  0.9958  0.9473  2.9834  1.4484  1.4484  1.2418  1.2418  1.6535  1.6535
  2.7300  1.7391  1.7391  2.4840  2.4840  2.1309  2.1309  1.9452  1.9452  2.5498
  2.5498  2.5403  2.5403  2.4601  2.4601  2.1023  2.1023  2.2474  2.2474

  free energy =  -0.619572385621E+02  energy without entropy=  -0.619599901916E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1569
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5553: real time    0.5557
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7142: real time    0.7146

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1628837E-06  (-0.7926166E-08)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6465343 magnetization 

  free energy =  -0.619572387250E+02  energy without entropy=  -0.619599903544E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1641: real time    0.1641
    STRESS:  cpu time    0.4372: real time    0.4373
    FORCOR:  cpu time    0.1672: real time    0.1672
    FORHAR:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0270: real time    0.0270
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.55182

 E6    (eV) :    -0.3790
 E8    (eV) :    -0.1728
 % E8        : 31.32
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4659.08655  4873.80174 -5625.64511   156.61904    10.71350   -17.21630
  Hartree  4687.52858  4762.37187 -4579.29049    50.38014     5.73902    -8.14211
  E(xc)    -114.78847  -114.30475  -118.60484     0.50874     0.03127    -0.04195
  Local   -9694.12338 -9963.45114  9799.60656  -191.04216   -15.79845    23.96509
  n-local   -19.42153   -18.18592   -21.34817    -1.59343     0.08302    -0.14019
  augment    -2.49834    -2.62531    -2.26025    -0.10912    -0.00276     0.00821
  Kinetic   462.29445   441.63894   537.92847    -9.81070    -0.87872     1.21957
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.45188    -0.31102    -0.00104    -0.06269     0.01256    -0.00809
  -------------------------------------------------------------------------------------
  Total     -12.99166   -11.68325    -0.23251     4.88981    -0.10055    -0.35577
  in kB     -37.14641   -33.40532    -0.66479    13.98118    -0.28751    -1.01723
  external pressure =      -23.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.16 kB
  total pressure  =    -22.58 kB
  Total+kin.   -35.934     -31.375      -0.437      14.218      -0.440      -0.882


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.50906046 eV

  energy  without entropy=      -62.51181209  energy(sigma->0) =      -62.50974837
  enthalpy is  TOTEN    =       -62.50902549 eV   P V=        0.00003497

 d Force = 0.5684807E-01[ 0.510E-01, 0.627E-01]  d Energy = 0.5684464E-01 0.343E-05
 d Force = 0.3396815E+00[ 0.291E+00, 0.389E+00]  d Ewald  = 0.3401156E+00-0.434E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.509025  see above
  kinetic energy EKIN   =         0.635132
  kin. lattice  EKIN_LAT=         0.000000  (temperature  614.20 K)
  nose potential ES     =         0.050097
  nose kinetic   EPS    =         0.037217
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786580 eV

  maximum distance moved by ions :      0.43E-02

    WAVPRE:  cpu time    0.0359: real time    0.0359
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0379: real time    0.0379
     LOOP+:  cpu time    9.0436: real time    9.0448


--------------------------------------- Iteration    138(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6245: real time    0.6245
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0577: real time    0.0577
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.8499: real time    0.8499

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.8114053E-01  (-0.2315775E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6433539 magnetization 

  free energy =  -0.620383790954E+02  energy without entropy=  -0.620411292388E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1650: real time    0.1650
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7691: real time    0.7691
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0571: real time    0.0571
    MIXING:  cpu time    0.0287: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time    1.0219: real time    1.0220

 eigenvalue-minimisations  :   236
 total energy-change (2. order) : 0.6646987E-03  (-0.4816279E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6440788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7435
  3.2175  0.3989  0.8830  0.8830  0.7893  0.7893  0.7254  0.7987  0.8481  0.8481
  1.4139  1.4139  1.0269  1.0269  1.3289  1.3289  1.3190  1.6521  2.5229  2.5229
  2.1295  2.1295  1.8884  1.8884  2.0607  2.0607  2.7561  2.7007  2.1564  2.5784
  2.4756  2.4756  2.4856  2.4856  2.4363  2.3218

  free energy =  -0.620377143967E+02  energy without entropy=  -0.620404638605E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1600: real time    0.1600
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7380: real time    0.7380
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0580: real time    0.0580
    MIXING:  cpu time    0.0285: real time    0.0285
    --------------------------------------------
      LOOP:  cpu time    0.9865: real time    0.9866

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.3096561E-03  (-0.3159782E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6443681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7241
  3.2165  0.4386  0.7259  0.7259  1.4204  1.4204  0.9435  0.9435  0.8076  0.8076
  0.8694  0.8694  0.8365  0.9830  0.9830  1.3054  1.3054  1.4029  1.6674  2.1425
  2.1425  2.5303  2.5303  2.7824  1.8980  1.8980  2.7188  2.0538  2.0538  2.6150
  2.1565  2.4387  2.4387  2.4831  2.4831  2.4331  2.3221

  free energy =  -0.620380240527E+02  energy without entropy=  -0.620407734772E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1641: real time    0.1641
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8249: real time    0.8249
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0576: real time    0.0576
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.0763: real time    1.0763

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.2012171E-04  (-0.9343480E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6443746 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7131
  3.2122  0.3878  0.9603  0.9603  0.6302  0.7524  0.7524  1.5044  1.5044  0.9412
  0.9412  0.8716  0.8716  0.8702  1.0011  1.0011  1.2813  1.2813  2.1197  2.1197
  2.7864  2.5330  2.5330  1.5444  1.6560  2.7020  1.9121  1.9121  2.6132  2.4641
  2.4641  2.0751  2.2065  2.2065  2.4618  2.4343  2.3150  2.3150

  free energy =  -0.620380441744E+02  energy without entropy=  -0.620407935958E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6420: real time    0.6425
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0578: real time    0.0578
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.8901: real time    0.8905

 eigenvalue-minimisations  :   180
 total energy-change (2. order) :-0.4519018E-05  (-0.1617578E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6443704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7194
  3.2018  0.3975  1.0127  1.0127  0.7629  0.7629  0.8886  0.8886  0.7712  0.8125
  0.8125  0.9721  0.9721  0.9197  1.4855  1.4855  1.2783  1.2783  2.1098  2.1098
  1.6137  1.6137  1.5468  2.7847  2.7716  2.1159  2.1159  2.4821  2.4821  2.0062
  2.6060  2.5094  2.5094  2.4461  2.3988  2.3988  2.2219  2.2219  2.2788

  free energy =  -0.620380486935E+02  energy without entropy=  -0.620407981202E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1658: real time    0.1658
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5490: real time    0.5490
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7168: real time    0.7168

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.9988639E-06  (-0.3060766E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6443704 magnetization 

  free energy =  -0.620380496923E+02  energy without entropy=  -0.620407991217E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1630: real time    0.1630
    STRESS:  cpu time    0.4427: real time    0.4427
    FORCOR:  cpu time    0.1652: real time    0.1652
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0268: real time    0.0268
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.55029

 E6    (eV) :    -0.3780
 E8    (eV) :    -0.1723
 % E8        : 31.32
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4660.94372  4870.60443 -5625.15746   154.41263    11.18360   -16.99532
  Hartree  4687.93931  4761.08524 -4579.12200    49.99705     5.85650    -8.13797
  E(xc)    -114.73043  -114.24821  -118.55109     0.50592     0.03285    -0.04130
  Local   -9696.38564 -9959.75787  9799.18375  -189.22780   -16.32368    23.80282
  n-local   -19.36707   -18.06898   -21.26805    -1.56904     0.06806    -0.14158
  augment    -2.48349    -2.60400    -2.25170    -0.09897    -0.00313     0.00758
  Kinetic   462.05228   440.93280   537.53990    -9.85656    -0.91145     1.18004
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.46417    -0.33755    -0.00111    -0.06019     0.01152    -0.00763
  -------------------------------------------------------------------------------------
  Total     -13.11316   -13.01178    -0.24540     4.10304    -0.08572    -0.33336
  in kB     -37.49380   -37.20395    -0.70165    11.73162    -0.24511    -0.95317
  external pressure =      -25.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.28 kB
  total pressure  =    -23.85 kB
  Total+kin.   -36.081     -34.955      -0.518      12.160      -0.370      -0.837


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.58834466 eV

  energy  without entropy=      -62.59109409  energy(sigma->0) =      -62.58903202
  enthalpy is  TOTEN    =       -62.58830968 eV   P V=        0.00003497

 d Force = 0.7929278E-01[ 0.713E-01, 0.873E-01]  d Energy = 0.7928420E-01 0.858E-05
 d Force = 0.8519921E+00[ 0.783E+00, 0.921E+00]  d Ewald  = 0.8524901E+00-0.498E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1669: real time    0.1669


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.588310  see above
  kinetic energy EKIN   =         0.709739
  kin. lattice  EKIN_LAT=         0.000000  (temperature  686.34 K)
  nose potential ES     =         0.051924
  nose kinetic   EPS    =         0.039350
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787296 eV

  maximum distance moved by ions :      0.47E-02

    WAVPRE:  cpu time    0.0361: real time    0.0362
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0382: real time    0.0382
     LOOP+:  cpu time    6.7025: real time    6.7031


--------------------------------------- Iteration    139(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1653: real time    0.1655
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6193: real time    0.6195
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0086: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    0.8536: real time    0.8540

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.9276236E-01  (-0.2645471E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6406500 magnetization 

  free energy =  -0.621308110487E+02  energy without entropy=  -0.621335531225E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1646: real time    0.1646
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7620: real time    0.7622
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0574: real time    0.0574
    MIXING:  cpu time    0.0270: real time    0.0270
    --------------------------------------------
      LOOP:  cpu time    1.0132: real time    1.0133

 eigenvalue-minimisations  :   236
 total energy-change (2. order) : 0.1352525E-02  (-0.5604377E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6413135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7603
  3.0912  0.8799  0.8799  0.6285  0.6285  0.8967  0.8967  0.7522  0.8289  0.8289
  0.9288  1.1402  1.1402  1.4008  1.4008  1.7183  1.7183  1.5774  2.0936  2.0936
  2.4526  2.4526  1.8238  2.7316  2.6032  2.6032  2.0412  2.0412  2.0932  2.4529
  2.4529  2.5298  2.5298  2.3095  2.3533  2.3778

  free energy =  -0.621294585242E+02  energy without entropy=  -0.621321974294E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1605
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7011: real time    0.7011
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    0.9485: real time    0.9485

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.3691694E-03  (-0.3934586E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6416219 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7447
  0.5947  0.5947  0.7291  0.7291  0.9692  0.9692  0.7506  0.8633  0.8633  0.9310
  0.9310  1.1608  1.1608  1.5318  1.5318  1.6295  1.6295  3.0358  1.6575  1.7233
  2.2922  2.2922  2.3650  2.3650  2.0576  2.0576  2.6538  2.6538  2.6613  2.1377
  2.4782  2.4782  2.5239  2.4018  2.4018  2.3920  2.3570

  free energy =  -0.621298276935E+02  energy without entropy=  -0.621325663276E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1635: real time    0.1635
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8202: real time    0.8202
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0303: real time    0.0303
    --------------------------------------------
      LOOP:  cpu time    1.0750: real time    1.0750

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1908579E-04  (-0.1175297E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6416243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7403
  0.2424  3.0885  0.8631  0.8631  0.7550  0.7550  0.9133  0.9133  1.5296  1.5296
  0.7305  0.9980  0.9980  0.8786  0.9495  1.1661  1.1661  2.1403  2.1403  1.6859
  1.6859  1.8043  2.0543  2.0543  2.3638  2.3638  2.1352  2.1352  2.6639  2.6475
  2.6475  2.5363  2.5363  2.3434  2.4371  2.4371  2.4892  2.4892

  free energy =  -0.621298467793E+02  energy without entropy=  -0.621325853599E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1627: real time    0.1627
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6713: real time    0.6719
       DOS:  cpu time    0.0001: real time    0.0002
    CHARGE:  cpu time    0.0568: real time    0.0569
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.9218: real time    0.9225

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.3356764E-05  (-0.1765970E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6416264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7473
  0.3434  3.0851  0.7573  0.7573  0.9253  0.9253  0.8263  0.8263  0.7397  0.7397
  1.5691  1.5691  0.8912  0.9209  1.1464  1.1464  1.1637  1.1637  2.3557  2.3557
  1.6634  1.6634  2.1487  2.1487  2.3857  2.3857  2.0539  2.6755  2.6182  2.6182
  2.4107  2.4107  2.2364  2.2364  2.5286  2.5286  2.3169  2.4545  2.4545

  free energy =  -0.621298501361E+02  energy without entropy=  -0.621325887647E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1643: real time    0.1643
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.4856: real time    0.4859
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.7379: real time    0.7383

 eigenvalue-minimisations  :   118
 total energy-change (2. order) :-0.7489193E-05  (-0.8760448E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6416225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7641
  0.4612  0.7065  0.7065  3.1431  0.7666  0.7666  1.0300  1.0300  0.9499  0.9499
  1.1444  1.1444  1.2154  1.6616  1.6616  1.3747  1.6753  1.6753  1.6472  1.9642
  1.9642  2.2538  2.2538  2.6151  2.6151  2.5282  2.5282  2.5737  2.4074  2.4074
  2.3841  2.3841  2.3561  2.3561  2.4408

  free energy =  -0.621298576253E+02  energy without entropy=  -0.621325962874E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1622: real time    0.1623
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5564: real time    0.5567
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0254: real time    0.0254
    --------------------------------------------
      LOOP:  cpu time    0.8042: real time    0.8045

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.3744276E-05  (-0.3854929E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6416214 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7624
  3.1923  0.4726  0.7782  0.7782  0.7491  0.7491  0.8744  0.8744  1.2317  1.2317
  0.9480  1.1085  1.1085  1.5351  1.5351  1.3665  1.3665  1.6659  1.6659  2.2648
  2.2648  1.9389  1.9389  2.6952  2.6952  2.3168  2.3168  2.2052  2.4929  2.4929
  2.5689  2.4022  2.4022  2.4268  2.4268  2.3670

  free energy =  -0.621298613696E+02  energy without entropy=  -0.621326000393E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1627: real time    0.1627
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5419: real time    0.5421
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0597: real time    0.0597
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.7938: real time    0.7940

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1667910E-05  (-0.1559241E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6416209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7582
  3.1920  0.4725  0.7696  0.7696  0.8437  0.8437  0.8956  0.8956  0.9273  0.9273
  1.5374  1.5374  1.2378  1.2378  1.0887  1.1616  1.3909  1.5271  1.8053  1.8053
  1.8979  1.8979  2.2562  2.2562  2.7390  2.1311  2.5196  2.5196  2.3718  2.3718
  2.6050  2.5382  2.5382  2.4257  2.4257  2.3464  2.3464

  free energy =  -0.621298630375E+02  energy without entropy=  -0.621326016991E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1653: real time    0.1655
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5300: real time    0.5303
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0298: real time    0.0298
    --------------------------------------------
      LOOP:  cpu time    0.7858: real time    0.7863

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1484616E-05  (-0.6841581E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6416206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7612
  0.4810  3.0801  0.8281  0.8281  0.7646  0.7646  0.7754  1.4863  1.4863  0.8726
  0.9089  1.2646  1.2646  1.0640  1.0640  1.0850  1.2510  1.4057  1.5397  1.5992
  2.8822  2.2488  2.2488  2.0382  2.0382  2.7369  2.6631  2.3971  2.3971  2.1857
  2.1857  2.6064  2.4599  2.4599  2.4368  2.4368  2.3265  2.3627

  free energy =  -0.621298645221E+02  energy without entropy=  -0.621326031780E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1603
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5534: real time    0.5535
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7157: real time    0.7159

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.6651899E-06  (-0.2899900E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6416206 magnetization 

  free energy =  -0.621298651873E+02  energy without entropy=  -0.621326038439E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0576
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1623: real time    0.1623
    STRESS:  cpu time    0.4418: real time    0.4419
    FORCOR:  cpu time    0.1638: real time    0.1639
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0284: real time    0.0284
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54909

 E6    (eV) :    -0.3772
 E8    (eV) :    -0.1719
 % E8        : 31.31
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4663.47214  4866.42371 -5624.70811   151.18320    11.54407   -16.80752
  Hartree  4688.47732  4759.45438 -4579.03845    49.30605     5.93133    -8.12358
  E(xc)    -114.65509  -114.17737  -118.48246     0.50145     0.03417    -0.04082
  Local   -9699.38145 -9954.94096  9798.93037  -186.26560   -16.71138    23.65186
  n-local   -19.27424   -17.92678   -21.16058    -1.54542     0.05409    -0.14057
  augment    -2.46605    -2.57736    -2.24112    -0.08680    -0.00338     0.00701
  Kinetic   461.63969   440.15449   537.05423    -9.82186    -0.93908     1.15231
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.47339    -0.35926    -0.00116    -0.05833     0.01067    -0.00724
  -------------------------------------------------------------------------------------
  Total     -13.27872   -14.56679    -0.26494     3.21270    -0.07952    -0.30856
  in kB     -37.96719   -41.65010    -0.75752     9.18590    -0.22736    -0.88224
  external pressure =      -26.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.44 kB
  total pressure  =    -25.35 kB
  Total+kin.   -36.263     -39.180      -0.616       9.831      -0.316      -0.777


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.67895304 eV

  energy  without entropy=      -62.68169169  energy(sigma->0) =      -62.67963770
  enthalpy is  TOTEN    =       -62.67891806 eV   P V=        0.00003497

 d Force = 0.9061447E-01[ 0.795E-01, 0.102E+00]  d Energy = 0.9060838E-01 0.610E-05
 d Force = 0.1202353E+01[ 0.111E+01, 0.129E+01]  d Ewald  = 0.1202950E+01-0.597E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1626


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.678918  see above
  kinetic energy EKIN   =         0.794923
  kin. lattice  EKIN_LAT=         0.000000  (temperature  768.72 K)
  nose potential ES     =         0.053809
  nose kinetic   EPS    =         0.042050
  ---------------------------------------------------
  total energy   ETOTAL =       -61.788136 eV

  maximum distance moved by ions :      0.50E-02

    WAVPRE:  cpu time    0.0358: real time    0.0363
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0379: real time    0.0380
     LOOP+:  cpu time    9.8013: real time    9.8056


--------------------------------------- Iteration    140(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1856: real time    0.1857
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6347: real time    0.6351
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0574: real time    0.0574
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    0.8866: real time    0.8871

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.9110499E-01  (-0.2978032E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6376899 magnetization 

  free energy =  -0.622209695154E+02  energy without entropy=  -0.622236835368E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1557: real time    0.1557
    SETDIJ:  cpu time    0.0040: real time    0.0040
     EDDAV:  cpu time    0.7527: real time    0.7528
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9956: real time    0.9957

 eigenvalue-minimisations  :   236
 total energy-change (2. order) : 0.1764472E-02  (-0.6391787E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6382821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7926
  0.3055  0.6260  0.6260  0.6336  0.9707  0.9707  0.8568  1.4859  1.4859  1.1949
  1.1949  1.2145  1.2145  1.2935  1.3701  1.8951  1.8951  2.4158  2.4158  2.7852
  2.7852  2.8336  1.8393  2.0420  2.0420  2.6113  2.6113  2.2104  2.3261  2.3261
  2.3939  2.3939  2.5632  2.4943  2.4190

  free energy =  -0.622192050430E+02  energy without entropy=  -0.622219081221E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1666: real time    0.1668
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7237: real time    0.7237
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0253: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    0.9732: real time    0.9734

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.4331986E-03  (-0.4514358E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6385858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7794
  0.3074  0.6511  0.6511  0.8093  0.8093  0.8697  1.0720  1.0720  1.5516  1.5516
  1.8467  1.8467  1.1681  1.1681  1.2741  1.2741  1.2741  1.3435  2.4025  2.4025
  2.7854  2.7854  2.8330  1.8587  2.0647  2.0647  2.6156  2.6156  2.1985  2.4067
  2.4067  2.4918  2.5446  2.2945  2.3743  2.3743

  free energy =  -0.622196382416E+02  energy without entropy=  -0.622223405528E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1553: real time    0.1553
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8142: real time    0.8148
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0580: real time    0.0580
    MIXING:  cpu time    0.0300: real time    0.0300
    --------------------------------------------
      LOOP:  cpu time    1.0596: real time    1.0602

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.2252557E-04  (-0.1340607E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6385818 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7754
  0.3130  0.6321  0.6321  1.9436  1.9436  0.9008  0.9008  0.7810  0.8697  1.1476
  1.1476  2.8053  2.8053  1.1015  1.2974  1.2974  1.2939  1.3657  1.3657  1.6483
  1.6483  2.3589  2.3589  2.7641  1.9512  1.9512  2.6160  2.6160  2.4253  2.4253
  2.5267  2.4648  2.4648  2.3096  2.3096  2.1526  2.1526

  free energy =  -0.622196607672E+02  energy without entropy=  -0.622223629063E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1569
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6490: real time    0.6494
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.8936: real time    0.8939

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.6191017E-05  (-0.1950335E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6385823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7906
  3.3223  0.3275  0.6274  0.6274  0.9548  0.9548  0.8568  0.8568  0.8537  1.3777
  1.3777  1.0519  1.2692  1.2692  1.2103  1.2103  1.9569  1.9569  2.9843  1.4356
  1.6212  2.3884  2.3884  1.8486  2.0522  2.0522  2.6835  2.6008  2.6008  2.2649
  2.2649  2.4120  2.4120  2.5135  2.5135  2.4730  2.2360  2.2360

  free energy =  -0.622196669582E+02  energy without entropy=  -0.622223692164E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1514: real time    0.1515
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5088: real time    0.5090
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6622: real time    0.6624

 eigenvalue-minimisations  :   130
 total energy-change (2. order) : 0.4714079E-06  (-0.7910144E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6385823 magnetization 

  free energy =  -0.622196664868E+02  energy without entropy=  -0.622223688012E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.2169: real time    0.2172
    STRESS:  cpu time    0.4618: real time    0.4619
    FORCOR:  cpu time    0.1664: real time    0.1664
    FORHAR:  cpu time    0.0447: real time    0.0447
    MIXING:  cpu time    0.0287: real time    0.0287
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54815

 E6    (eV) :    -0.3765
 E8    (eV) :    -0.1716
 % E8        : 31.31
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4666.57952  4861.56846 -5624.32115   147.18745    11.78542   -16.66035
  Hartree  4689.17327  4757.61594 -4579.02486    48.35922     5.96280    -8.10238
  E(xc)    -114.57085  -114.09999  -118.40665     0.49547     0.03519    -0.04053
  Local   -9703.03401 -9949.35890  9798.82766  -182.38004   -16.95231    23.52051
  n-local   -19.15210   -17.77094   -21.03838    -1.52118     0.04191    -0.13758
  augment    -2.44726    -2.54861    -2.22942    -0.07363    -0.00362     0.00656
  Kinetic   461.12437   439.37172   536.53313    -9.72051    -0.96382     1.13806
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.47938    -0.37569    -0.00120    -0.05729     0.01004    -0.00696
  -------------------------------------------------------------------------------------
  Total     -13.42409   -16.21567    -0.27853     2.28949    -0.08439    -0.28268
  in kB     -38.38285   -46.36467    -0.79638     6.54621    -0.24130    -0.80824
  external pressure =      -28.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.60 kB
  total pressure  =    -26.91 kB
  Total+kin.   -36.323     -43.718      -0.693       7.406      -0.289      -0.709


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.76781847 eV

  energy  without entropy=      -62.77052079  energy(sigma->0) =      -62.76849405
  enthalpy is  TOTEN    =       -62.76778350 eV   P V=        0.00003497

 d Force = 0.8891135E-01[ 0.748E-01, 0.103E+00]  d Energy = 0.8886544E-01 0.459E-04
 d Force = 0.1360180E+01[ 0.124E+01, 0.148E+01]  d Ewald  = 0.1360913E+01-0.733E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.767783  see above
  kinetic energy EKIN   =         0.877863
  kin. lattice  EKIN_LAT=         0.000000  (temperature  848.93 K)
  nose potential ES     =         0.055761
  nose kinetic   EPS    =         0.045391
  ---------------------------------------------------
  total energy   ETOTAL =       -61.788767 eV

  maximum distance moved by ions :      0.52E-02


 mean value of Nose-termostat <S>:     0.080 mean value of <T> :   630.479
 mean temperature <T/S>/<1/S>  :   622.942

    WAVPRE:  cpu time    0.0351: real time    0.0351
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time    6.7001: real time    6.7026


--------------------------------------- Iteration    141(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1574
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6229: real time    0.6229
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.8449: real time    0.8449

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.7872451E-01  (-0.3258776E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6347240 magnetization 

  free energy =  -0.622983914642E+02  energy without entropy=  -0.623010282451E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1528: real time    0.1528
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7680: real time    0.7681
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0639: real time    0.0639
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    1.0148: real time    1.0148

 eigenvalue-minimisations  :   236
 total energy-change (2. order) : 0.1733678E-02  (-0.7018839E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6352535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7831
  0.3305  1.0077  1.0077  0.7646  0.7646  0.7564  0.7564  3.0426  3.0426  1.4418
  1.4418  1.0399  1.0399  1.0752  1.3324  1.3324  1.7190  1.7190  1.6904  1.6904
  2.0131  2.0131  2.3359  2.3359  2.2141  2.2141  2.5124  2.5124  2.5775  2.5775
  2.5151  2.4854  2.4854  2.3200  2.3028

  free energy =  -0.622966577858E+02  energy without entropy=  -0.622992687529E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1579
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7192: real time    0.7192
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0288: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.9645: real time    0.9645

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.4893197E-03  (-0.4804406E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6355306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7912
  0.2890  0.5151  3.0519  3.0519  0.7032  0.8977  0.8977  0.9079  1.1948  1.1948
  1.6032  1.6032  1.1554  1.1554  1.1942  1.1942  1.2969  1.5172  1.5172  1.7978
  2.0120  2.0120  2.3957  2.3957  2.2064  2.2064  2.1606  2.5972  2.5972  2.5113
  2.5113  2.4750  2.4750  2.5090  2.2909  2.3888

  free energy =  -0.622971471055E+02  energy without entropy=  -0.622997560733E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1576
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8288: real time    0.8288
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0285: real time    0.0285
    --------------------------------------------
      LOOP:  cpu time    1.0737: real time    1.0739

 eigenvalue-minimisations  :   260
 total energy-change (2. order) :-0.1886664E-04  (-0.1476099E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6355248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7752
  0.3066  3.0693  3.0693  0.5909  0.5909  1.4923  1.4923  0.9070  0.9070  0.8387
  0.8387  1.3930  1.3930  0.9416  1.1759  1.1759  1.0631  1.5513  1.5513  1.5672
  1.7466  2.0361  2.0361  2.5031  2.5031  2.1029  2.2067  2.2067  2.6370  2.6370
  2.5336  2.5336  2.4081  2.4081  2.3884  2.3884  2.4929

  free energy =  -0.622971659721E+02  energy without entropy=  -0.622997753069E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1574
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6824: real time    0.6900
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0274: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9254: real time    0.9331

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.1350101E-05  (-0.3190147E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6355264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7758
  0.2853  0.4988  0.9237  0.9237  0.7434  0.7434  1.1337  1.1337  1.3189  1.3189
  1.4817  1.4817  0.9255  1.0547  1.0547  3.0190  3.0190  1.3270  1.6422  1.6422
  1.6013  2.8661  2.0030  2.0030  1.9135  2.5698  2.5698  2.6853  2.2152  2.2152
  2.1112  2.5425  2.5425  2.4728  2.4728  2.4097  2.3084  2.3084

  free energy =  -0.622971673222E+02  energy without entropy=  -0.622997766984E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1544: real time    0.1544
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.5492: real time    0.5494
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0287: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time    0.7901: real time    0.7903

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1613987E-05  (-0.2820238E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6355256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7800
  0.3201  3.0703  3.0295  3.0295  0.6974  0.6974  0.8713  0.8713  0.8012  0.8012
  1.2019  1.2019  1.4842  1.4842  0.9769  1.0371  1.1614  1.1614  1.1753  1.6536
  1.6536  1.4655  2.0294  2.0294  1.9036  2.3729  2.3729  2.0526  2.6444  2.6444
  2.5591  2.5591  2.2475  2.2475  2.4862  2.4438  2.4438  2.3237  2.2143

  free energy =  -0.622971689362E+02  energy without entropy=  -0.622997783493E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1541: real time    0.1541
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5566: real time    0.5566
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.7967: real time    0.7967

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1973186E-05  (-0.1562840E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6355250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8609
  0.3275  0.4213  0.9483  0.9483  0.8237  0.8237  1.3796  1.3796  0.9977  1.1251
  1.6822  1.6822  1.3472  1.3472  2.9776  2.9776  1.4653  2.9475  2.9475  1.7163
  2.1562  2.1562  1.9992  2.0753  2.0753  2.7117  2.2623  2.2623  2.5858  2.5858
  2.4908  2.4908  2.3258  2.3258  2.3622

  free energy =  -0.622971709094E+02  energy without entropy=  -0.622997803436E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1544: real time    0.1544
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5138: real time    0.5138
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6702: real time    0.6702

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.9885007E-06  (-0.7434296E-08)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6355250 magnetization 

  free energy =  -0.622971718979E+02  energy without entropy=  -0.622997812902E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0559: real time    0.0559
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1646: real time    0.1646
    STRESS:  cpu time    0.4423: real time    0.4423
    FORCOR:  cpu time    0.1640: real time    0.1640
    FORHAR:  cpu time    0.0427: real time    0.0427
    MIXING:  cpu time    0.0241: real time    0.0241
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54744

 E6    (eV) :    -0.3761
 E8    (eV) :    -0.1714
 % E8        : 31.30
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4670.13460  4856.38546 -5624.01818   142.67951    11.90848   -16.55009
  Hartree  4690.04193  4755.70005 -4579.05937    47.20011     5.95183    -8.07526
  E(xc)    -114.48718  -114.02464  -118.33249     0.48832     0.03591    -0.04039
  Local   -9707.21796 -9943.39833  9798.84030  -177.77911   -17.04625    23.40575
  n-local   -19.00985   -17.61367   -20.91308    -1.49620     0.03210    -0.13332
  augment    -2.42974    -2.52055    -2.21769    -0.06078    -0.00372     0.00625
  Kinetic   460.57078   438.64715   536.02866    -9.55602    -0.98845     1.13758
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.48228    -0.38727    -0.00123    -0.05711     0.00962    -0.00680
  -------------------------------------------------------------------------------------
  Total     -13.49735   -17.82944    -0.29073     1.41871    -0.10048    -0.25628
  in kB     -38.59229   -50.97883    -0.83126     4.05646    -0.28729    -0.73276
  external pressure =      -30.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.75 kB
  total pressure  =    -28.38 kB
  Total+kin.   -36.150     -48.238      -0.758       5.102      -0.293      -0.636


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.84460975 eV

  energy  without entropy=      -62.84721914  energy(sigma->0) =      -62.84526210
  enthalpy is  TOTEN    =       -62.84457478 eV   P V=        0.00003497

 d Force = 0.7682912E-01[ 0.609E-01, 0.927E-01]  d Energy = 0.7679128E-01 0.378E-04
 d Force = 0.1324023E+01[ 0.119E+01, 0.146E+01]  d Ewald  = 0.1324930E+01-0.907E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1561: real time    0.1561


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.844575  see above
  kinetic energy EKIN   =         0.948358
  kin. lattice  EKIN_LAT=         0.000000  (temperature  917.10 K)
  nose potential ES     =         0.057794
  nose kinetic   EPS    =         0.049382
  ---------------------------------------------------
  total energy   ETOTAL =       -61.789040 eV

  maximum distance moved by ions :      0.52E-02

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0368: real time    0.0368
     LOOP+:  cpu time    8.2221: real time    8.2304


--------------------------------------- Iteration    142(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1597: real time    0.1597
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6126: real time    0.6126
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8368: real time    0.8368

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.6132101E-01  (-0.3455449E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6319889 magnetization 

  free energy =  -0.623584919175E+02  energy without entropy=  -0.623609595172E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7804: real time    0.7804
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    1.0234: real time    1.0234

 eigenvalue-minimisations  :   248
 total energy-change (2. order) : 0.1325391E-02  (-0.7432592E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6324680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8250
  0.3142  0.3697  3.4068  0.7926  0.7926  1.0227  1.0227  0.8526  1.2025  1.2025
  0.9630  1.0682  1.0682  2.9868  2.9868  1.4188  1.4188  1.5987  1.8137  1.8137
  1.6960  2.1549  2.1549  1.9937  2.1241  2.1241  2.7043  2.6383  2.5816  2.5816
  2.5171  2.5171  2.2771  2.2771  2.2499  2.4089  2.4089

  free energy =  -0.623571665265E+02  energy without entropy=  -0.623595919424E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6866: real time    0.6866
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9336: real time    0.9336

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.4633194E-03  (-0.4921153E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6327258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8125
  3.3477  0.3454  0.5311  0.5311  0.9799  0.9799  0.8635  0.8635  0.8548  1.2996
  1.2996  1.0967  1.0967  3.0038  3.0038  1.2077  1.4248  1.4248  1.7984  1.7984
  1.5975  1.6895  2.2180  2.2180  2.7457  2.6180  2.6180  2.4947  2.4947  2.1706
  2.1706  2.5618  2.2125  2.2125  2.2786  2.4453  2.4103  1.9679

  free energy =  -0.623576298459E+02  energy without entropy=  -0.623600528112E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1619
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8601: real time    0.8601
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0574: real time    0.0574
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    1.1105: real time    1.1105

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.2693991E-04  (-0.1553274E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6327123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8064
  3.3521  0.3496  0.5135  0.5135  1.2565  1.2565  0.8330  0.8330  0.8066  0.9310
  1.1130  1.1130  1.0793  1.0793  3.0828  1.4358  1.4358  1.4314  1.7035  1.7035
  1.7763  2.2176  2.2176  2.7374  2.7374  2.5813  2.5813  2.6771  2.6771  2.0904
  2.0904  2.5361  2.4682  2.4180  2.2851  2.2304  2.2304  2.0957  1.9789

  free energy =  -0.623576567858E+02  energy without entropy=  -0.623600804318E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1655: real time    0.1655
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6330: real time    0.6330
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0272: real time    0.0272
    --------------------------------------------
      LOOP:  cpu time    0.8859: real time    0.8859

 eigenvalue-minimisations  :   180
 total energy-change (2. order) :-0.7983557E-05  (-0.4054396E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6327128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8387
  3.4776  0.4690  0.6501  0.6501  0.8479  0.8479  1.5221  1.5221  0.8175  0.8786
  0.8786  1.0794  1.3081  1.6257  1.6257  2.8948  2.8948  1.5780  1.5780  2.3109
  2.3109  1.9858  1.9858  1.8889  2.6942  2.5724  2.5724  2.2730  2.2730  2.2672
  2.2672  2.5058  2.4462  2.4462  2.4105

  free energy =  -0.623576647694E+02  energy without entropy=  -0.623600894261E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1606
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5962: real time    0.5965
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0559
    MIXING:  cpu time    0.0295: real time    0.0296
    --------------------------------------------
      LOOP:  cpu time    0.8442: real time    0.8446

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5527946E-05  (-0.5385864E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6327106 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8550
  3.9308  0.4289  1.5903  1.5903  0.6546  0.6546  0.7955  0.7955  0.8029  0.9914
  0.9914  1.1990  1.1990  1.5833  1.5833  1.4316  1.4316  3.0697  2.0155  2.0155
  1.9374  1.9374  2.7415  2.7415  2.2831  2.2831  2.5970  2.5970  2.2591  2.2591
  2.4211  2.4211  2.3063  2.3063  2.5055  2.4294

  free energy =  -0.623576702973E+02  energy without entropy=  -0.623600950038E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1596
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5443: real time    0.5443
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0269: real time    0.0269
    --------------------------------------------
      LOOP:  cpu time    0.7889: real time    0.7890

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.4955998E-05  (-0.1688520E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6327106 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8509
  4.2452  0.6133  0.6133  1.6722  1.6722  0.6061  0.7729  0.7729  1.0392  1.0392
  0.8014  0.9165  3.0381  1.0603  1.4570  1.4570  1.3164  2.8505  1.5290  1.6522
  2.2468  2.2468  1.8811  1.9474  1.9474  2.6816  2.5902  2.5902  2.1978  2.1978
  2.3937  2.3937  2.5352  2.4171  2.4171  2.3375  2.3375

  free energy =  -0.623576752533E+02  energy without entropy=  -0.623600999835E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1601
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5562: real time    0.5562
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.8016: real time    0.8016

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1049178E-05  (-0.4423846E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6327107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8642
  4.3871  0.5080  0.6177  0.6177  0.9540  0.9540  0.8417  0.8417  0.8059  0.9079
  1.0896  1.0896  1.5571  1.5571  3.0406  1.7726  1.7726  1.4448  1.4448  2.8635
  2.3382  2.3382  1.7963  1.8875  2.6634  2.6634  2.5825  2.5825  2.0680  2.0680
  2.4200  2.4200  2.4037  2.4037  2.2339  2.3015  2.3015  2.2999

  free energy =  -0.623576763025E+02  energy without entropy=  -0.623601009246E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1555: real time    0.1555
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5701: real time    0.5703
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7276: real time    0.7279

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4580561E-06  (-0.2196426E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6327107 magnetization 

  free energy =  -0.623576767605E+02  energy without entropy=  -0.623601013121E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0560: real time    0.0560
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1650: real time    0.1650
    STRESS:  cpu time    0.4417: real time    0.4417
    FORCOR:  cpu time    0.1629: real time    0.1629
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0281: real time    0.0281
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54690

 E6    (eV) :    -0.3757
 E8    (eV) :    -0.1712
 % E8        : 31.30
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4673.98537  4851.21401 -5623.81688   137.89305    11.92260   -16.46408
  Hartree  4691.07555  4753.83318 -4579.11511    45.88513     5.90118    -8.04257
  E(xc)    -114.41209  -113.95851  -118.26727     0.48024     0.03633    -0.04036
  Local   -9711.76817 -9937.45651  9798.93428  -172.68548   -17.00188    23.29805
  n-local   -18.85839   -17.46804   -20.79680    -1.47010     0.02505    -0.12865
  augment    -2.41540    -2.49471    -2.20695    -0.04908    -0.00378     0.00606
  Kinetic   460.03725   438.03415   535.58737    -9.33511    -1.01539     1.14989
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.48228    -0.39481    -0.00124    -0.05775     0.00936    -0.00676
  -------------------------------------------------------------------------------------
  Total     -13.45580   -19.30889    -0.30026     0.66090    -0.12653    -0.22841
  in kB     -38.47351   -55.20895    -0.85851     1.88967    -0.36178    -0.65309
  external pressure =      -31.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =    -29.64 kB
  Total+kin.   -35.657     -52.466      -0.806       3.081      -0.329      -0.557


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.90457946 eV

  energy  without entropy=      -62.90700402  energy(sigma->0) =      -62.90518560
  enthalpy is  TOTEN    =       -62.90454449 eV   P V=        0.00003497

 d Force = 0.5997619E-01[ 0.438E-01, 0.762E-01]  d Energy = 0.5996972E-01 0.647E-05
 d Force = 0.1118289E+01[ 0.974E+00, 0.126E+01]  d Ewald  = 0.1119389E+01-0.110E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1586


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.904544  see above
  kinetic energy EKIN   =         1.001707
  kin. lattice  EKIN_LAT=         0.000000  (temperature  968.69 K)
  nose potential ES     =         0.059917
  nose kinetic   EPS    =         0.053974
  ---------------------------------------------------
  total energy   ETOTAL =       -61.788945 eV

  maximum distance moved by ions :      0.52E-02

    WAVPRE:  cpu time    0.0363: real time    0.0363
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    9.1004: real time    9.1012


--------------------------------------- Iteration    143(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1628: real time    0.1628
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6142: real time    0.6143
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8417: real time    0.8419

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.4474724E-01  (-0.3564172E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6296888 magnetization 

  free energy =  -0.624024235459E+02  energy without entropy=  -0.624045870010E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1507: real time    0.1507
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8038: real time    0.8038
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0558
    MIXING:  cpu time    0.0317: real time    0.0317
    --------------------------------------------
      LOOP:  cpu time    1.0440: real time    1.0440

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.5946822E-03  (-0.7624375E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6301417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9008
  4.4564  0.3848  0.3848  0.7270  0.7270  0.8541  0.8541  1.1563  1.1563  1.0355
  1.8536  1.8536  1.3285  1.3285  1.3702  1.9883  1.9883  1.7678  2.3261  2.3261
  2.9336  2.7891  2.7552  2.7552  1.8870  2.6173  2.6173  2.0285  2.2935  2.2935
  2.4684  2.3130  2.3130  2.3308  2.2634

  free energy =  -0.624018288638E+02  energy without entropy=  -0.624039511562E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1608
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6845: real time    0.6845
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.9283: real time    0.9283

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.3969536E-03  (-0.4096112E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6303722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8883
  4.5046  0.3386  0.5890  0.5890  0.7866  0.7866  2.9994  0.9060  0.9060  0.9741
  1.8435  1.8435  1.2204  1.2204  1.4761  1.4761  1.4650  1.4650  2.3521  2.3521
  2.7881  2.7881  2.6794  2.5835  2.5835  1.9115  2.0173  2.0173  2.3333  2.3333
  2.1042  2.4700  2.3277  2.3277  2.3095  2.3095

  free energy =  -0.624022258173E+02  energy without entropy=  -0.624043468959E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1557: real time    0.1559
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8618: real time    0.8618
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    1.1017: real time    1.1018

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.2438760E-04  (-0.1839468E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6303419 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8861
  4.8854  0.2927  0.5925  0.5925  0.9005  0.9005  0.6477  0.8190  0.9234  0.9234
  1.2206  1.2206  1.3733  1.3733  1.9857  1.9857  3.0046  2.3098  2.3098  1.6989
  1.6989  2.8181  2.8181  2.0395  2.0395  2.6972  2.5432  2.5432  1.9088  2.3191
  2.3191  2.5427  2.2018  2.2018  2.4561  2.3664  2.3132

  free energy =  -0.624022502049E+02  energy without entropy=  -0.624043682137E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1605
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6964: real time    0.6966
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.9425: real time    0.9427

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.1626256E-05  (-0.3098273E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6303486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8721
  4.8959  0.3064  3.1469  1.0538  1.0538  0.6547  0.6547  0.6911  0.6911  0.8790
  0.8790  0.9574  1.1795  1.1795  1.9013  1.9013  1.4406  1.4406  1.6930  1.6930
  2.3086  2.3086  2.8140  2.8140  2.0461  2.0461  2.5802  2.5802  1.9363  2.3098
  2.3098  2.5854  2.5576  2.4807  2.2118  2.3752  2.2916  2.2916

  free energy =  -0.624022518312E+02  energy without entropy=  -0.624043705833E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587
    SETDIJ:  cpu time    0.0043: real time    0.0043
     EDDAV:  cpu time    0.5770: real time    0.5771
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7401: real time    0.7401

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.8205616E-06  (-0.6362255E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6303486 magnetization 

  free energy =  -0.624022526518E+02  energy without entropy=  -0.624043718932E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0560: real time    0.0560
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1646: real time    0.1646
    STRESS:  cpu time    0.4566: real time    0.4566
    FORCOR:  cpu time    0.1648: real time    0.1648
    FORHAR:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0295: real time    0.0295
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54651

 E6    (eV) :    -0.3755
 E8    (eV) :    -0.1710
 % E8        : 31.29
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4677.97223  4846.35631 -5623.72986   133.03469    11.84299   -16.38417
  Hartree  4692.25761  4752.13045 -4579.17425    44.47507     5.81538    -8.00348
  E(xc)    -114.35160  -113.90682  -118.21645     0.47147     0.03646    -0.04037
  Local   -9716.51226 -9931.90506  9799.08787  -167.31927   -16.83556    23.18290
  n-local   -18.70873   -17.34648   -20.69980    -1.44263     0.02078    -0.12447
  augment    -2.40421    -2.47266    -2.19791    -0.03849    -0.00379     0.00593
  Kinetic   459.56640   437.57237   535.24371    -9.06478    -1.04603     1.17255
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.47957    -0.39921    -0.00124    -0.05913     0.00924    -0.00683
  -------------------------------------------------------------------------------------
  Total     -13.27778   -20.58875    -0.30558     0.05693    -0.16054    -0.19793
  in kB     -37.96449   -58.86840    -0.87373     0.16279    -0.45902    -0.56594
  external pressure =      -32.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =    -30.61 kB
  Total+kin.   -34.815     -56.193      -0.832       1.457      -0.391      -0.468


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.94876624 eV

  energy  without entropy=      -62.95088549  energy(sigma->0) =      -62.94929605
  enthalpy is  TOTEN    =       -62.94873127 eV   P V=        0.00003497

 d Force = 0.4410328E-01[ 0.287E-01, 0.595E-01]  d Energy = 0.4418678E-01-0.835E-04
 d Force = 0.7825154E+00[ 0.636E+00, 0.929E+00]  d Ewald  = 0.7837911E+00-0.128E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.948731  see above
  kinetic energy EKIN   =         1.038861
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1004.62 K)
  nose potential ES     =         0.062138
  nose kinetic   EPS    =         0.059098
  ---------------------------------------------------
  total energy   ETOTAL =       -61.788634 eV

  maximum distance moved by ions :      0.51E-02

    WAVPRE:  cpu time    0.0358: real time    0.0358
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0368: real time    0.0368
     LOOP+:  cpu time    6.7635: real time    6.7641


--------------------------------------- Iteration    144(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6097: real time    0.6097
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8328: real time    0.8328

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3306886E-01  (-0.3603505E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6279735 magnetization 

  free energy =  -0.624353206956E+02  energy without entropy=  -0.624370323231E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1571
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8156: real time    0.8156
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    1.0582: real time    1.0582

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1427935E-03  (-0.7552670E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6284052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8613
  4.4096  0.3014  0.6437  0.6437  0.5362  0.7475  0.9134  0.9134  1.0601  1.0601
  1.3718  1.3718  1.2449  2.2380  2.2380  1.8700  1.8700  1.4684  1.5120  2.7946
  2.7684  2.7684  2.5840  2.5840  2.5588  2.5588  2.0096  2.0096  2.1829  2.1829
  2.4848  2.4848  2.1440  2.3080  2.3080

  free energy =  -0.624354634891E+02  energy without entropy=  -0.624371501705E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1537: real time    0.1537
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6823: real time    0.6823
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0254: real time    0.0254
    --------------------------------------------
      LOOP:  cpu time    0.9220: real time    0.9220

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.3944599E-03  (-0.3786358E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6286048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8351
  4.4245  0.2972  0.5761  0.5761  0.6431  0.7725  0.7725  1.0458  1.0458  0.9301
  0.9301  2.2462  2.2462  1.3844  1.3844  1.3489  1.8579  1.8579  1.5166  1.5166
  2.7825  2.7825  2.7874  2.5721  2.5721  2.0446  2.0446  2.1675  2.1675  2.5440
  2.5440  2.4817  2.4817  2.1063  2.3058  2.3058

  free energy =  -0.624358579490E+02  energy without entropy=  -0.624375385085E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1543: real time    0.1543
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8905: real time    0.8907
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    1.1284: real time    1.1286

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.2152456E-04  (-0.1795103E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6285900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8221
  4.4746  0.2841  0.6420  0.6420  0.8973  0.8973  0.6559  0.8018  0.9049  0.9049
  1.0275  1.0275  1.3599  1.3599  2.2832  2.2832  1.3472  1.8563  1.8563  1.5558
  1.5922  2.7848  2.7848  2.8065  2.5724  2.5724  2.5367  2.5367  2.0533  2.0533
  2.1887  2.1887  2.4754  2.4754  2.1174  2.3090  2.3090

  free energy =  -0.624358794735E+02  energy without entropy=  -0.624375591703E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1567
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7328: real time    0.7328
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.8914: real time    0.8915

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.1959806E-06  (-0.3146718E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6285900 magnetization 

  free energy =  -0.624358796695E+02  energy without entropy=  -0.624375594658E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0558: real time    0.0558
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.2611: real time    0.2614
    STRESS:  cpu time    0.4904: real time    0.4904
    FORCOR:  cpu time    0.1666: real time    0.1666
    FORHAR:  cpu time    0.0432: real time    0.0432
    MIXING:  cpu time    0.0268: real time    0.0268
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54625

 E6    (eV) :    -0.3754
 E8    (eV) :    -0.1709
 % E8        : 31.28
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4681.93408  4842.06658 -5623.76357   128.28423    11.68841   -16.29036
  Hartree  4693.56013  4750.68453 -4579.22194    43.03492     5.70032    -7.95651
  E(xc)    -114.30965  -113.87281  -118.18344     0.46232     0.03630    -0.04035
  Local   -9721.27484 -9927.06352  9799.28596  -161.89549   -16.56939    23.04417
  n-local   -18.57184   -17.26048   -20.63031    -1.41353     0.01905    -0.12146
  augment    -2.39809    -2.45574    -2.19121    -0.02989    -0.00387     0.00576
  Kinetic   459.18386   437.28986   535.01780    -8.75407    -1.07992     1.20163
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.47429    -0.40131    -0.00123    -0.06116     0.00920    -0.00700
  -------------------------------------------------------------------------------------
  Total     -12.96828   -21.63054    -0.30560    -0.37267    -0.19991    -0.16413
  in kB     -37.07956   -61.84713    -0.87378    -1.06557    -0.57159    -0.46928
  external pressure =      -33.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =    -31.25 kB
  Total+kin.   -33.667     -59.262      -0.830       0.298      -0.473      -0.368


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -62.98212644 eV

  energy  without entropy=      -62.98380623  energy(sigma->0) =      -62.98254638
  enthalpy is  TOTEN    =       -62.98209146 eV   P V=        0.00003497

 d Force = 0.3315767E-01[ 0.190E-01, 0.473E-01]  d Energy = 0.3336019E-01-0.203E-03
 d Force = 0.3602111E+00[ 0.219E+00, 0.501E+00]  d Ewald  = 0.3615998E+00-0.139E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -62.982091  see above
  kinetic energy EKIN   =         1.064666
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1029.57 K)
  nose potential ES     =         0.064461
  nose kinetic   EPS    =         0.064686
  ---------------------------------------------------
  total energy   ETOTAL =       -61.788279 eV

  maximum distance moved by ions :      0.49E-02

    WAVPRE:  cpu time    0.0356: real time    0.0356
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time    6.1307: real time    6.1319


--------------------------------------- Iteration    145(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1613: real time    0.1613
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6340: real time    0.6340
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8622: real time    0.8622

 eigenvalue-minimisations  :   182
 total energy-change (2. order) :-0.2790532E-01  (-0.3601501E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6269385 magnetization 

  free energy =  -0.624637847899E+02  energy without entropy=  -0.624649577589E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1566: real time    0.1566
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8160: real time    0.8160
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0576: real time    0.0576
    MIXING:  cpu time    0.0286: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time    1.0607: real time    1.0608

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.8459856E-03  (-0.7373728E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6273609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8100
  4.4884  0.2959  0.5626  0.5626  1.1636  1.1636  0.6516  0.8213  0.8213  0.7930
  0.9742  1.0480  1.0480  1.4527  1.4527  2.2502  2.2502  1.2420  1.5630  1.5630
  1.5296  2.8062  2.8062  2.8641  2.6492  2.6492  1.9470  1.9470  2.4869  2.4869
  2.5229  2.5229  1.9055  2.2197  2.2197  2.2911  2.2911  2.1217  2.1537

  free energy =  -0.624646307755E+02  energy without entropy=  -0.624657832511E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6867: real time    0.6869
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9348: real time    0.9351

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.3910084E-03  (-0.3511733E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6275332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7934
  4.3329  0.5762  0.5762  0.4464  1.2810  1.2810  0.7557  0.7557  0.8066  1.1002
  1.1002  1.4318  1.4318  1.1055  1.1055  1.1166  2.6355  2.6355  1.6507  1.9035
  1.9035  1.9057  2.2126  2.2126  2.6990  2.3565  2.3565  2.5745  2.4855  2.4855
  2.4557  2.4557  2.1971  2.1971  2.2418

  free energy =  -0.624650217839E+02  energy without entropy=  -0.624661653912E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1614
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8876: real time    0.8878
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    1.1352: real time    1.1355

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.2099194E-04  (-0.1585869E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6275294 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7859
  4.3680  1.1317  1.1317  0.4528  0.5380  0.5380  0.7835  0.7835  1.2508  1.2508
  0.8167  0.9420  0.9420  1.5466  1.5466  1.3009  1.3009  2.6453  2.6453  1.6932
  1.9226  1.9226  1.8798  2.2096  2.2096  2.7155  2.3990  2.3990  2.5817  2.5817
  2.4264  2.4264  2.4142  2.1932  2.1932  2.2093

  free energy =  -0.624650427759E+02  energy without entropy=  -0.624661865532E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1632: real time    0.1632
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6705: real time    0.6705
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0580: real time    0.0580
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    0.9197: real time    0.9197

 eigenvalue-minimisations  :   196
 total energy-change (2. order) :-0.2073942E-05  (-0.3307254E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6275323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7810
  4.4065  1.0786  1.0786  0.5699  0.5699  0.4550  1.5349  1.5349  0.7500  0.7500
  0.7743  0.9975  0.9975  0.9617  1.5592  1.5592  1.3065  1.3065  2.6474  2.6474
  1.5563  1.9718  1.9718  1.8589  2.3971  2.3971  2.7373  2.6171  2.6171  2.1814
  2.1814  2.4185  2.4185  2.4040  2.1896  2.2470  2.2470

  free energy =  -0.624650448498E+02  energy without entropy=  -0.624661906539E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1600: real time    0.1600
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.5902: real time    0.5902
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.8390: real time    0.8390

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1779313E-05  (-0.9074221E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6275301 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7822
  4.4061  0.5913  0.5913  0.9457  0.9457  0.4722  0.7934  0.7934  0.7407  1.7202
  1.7202  1.0379  1.0379  1.2485  1.2485  0.9517  1.0643  2.5729  2.5729  2.8300
  1.4329  2.1326  2.1326  1.8250  1.8250  2.5104  2.5104  2.6116  2.6116  1.9976
  1.9976  2.4121  2.3823  2.3823  2.0345  2.1432  2.2481  2.2481

  free energy =  -0.624650466291E+02  energy without entropy=  -0.624661935613E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5651: real time    0.5652
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0308: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time    0.8157: real time    0.8158

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1986048E-05  (-0.1930017E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6275308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7817
  4.5223  0.9585  0.9585  0.4711  0.6057  0.6057  1.6341  1.6341  0.6960  0.6960
  0.7411  1.0564  1.0564  0.9811  0.9811  1.0780  1.3736  1.3736  1.4579  2.6339
  2.6339  2.7722  2.7722  1.8109  1.8109  2.1032  2.1032  2.3166  2.3166  2.0490
  2.0490  2.5651  2.5651  2.5343  2.2459  2.2459  2.3291  2.3291  2.4181

  free energy =  -0.624650486152E+02  energy without entropy=  -0.624661955311E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1607
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5694: real time    0.5695
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.8179: real time    0.8181

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.2285828E-05  (-0.6506242E-08)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6275309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7572
  3.6903  0.4264  0.6985  0.6985  1.3786  1.3786  0.6237  0.6790  0.9466  0.9466
  1.0034  1.0034  1.1955  1.3118  1.3118  1.9255  1.9255  2.7851  2.5844  2.5844
  1.6144  1.6144  2.1344  2.1344  2.6518  2.6518  2.3647  2.3647  2.3378  2.1855
  2.1855  1.9770  2.0416  2.0416  2.1057

  free energy =  -0.624650509010E+02  energy without entropy=  -0.624661972321E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5866: real time    0.5866
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7496: real time    0.7496

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.9400424E-06  (-0.2776916E-08)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6275309 magnetization 

  free energy =  -0.624650518410E+02  energy without entropy=  -0.624661980336E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1632: real time    0.1632
    STRESS:  cpu time    0.4420: real time    0.4420
    FORCOR:  cpu time    0.1636: real time    0.1636
    FORHAR:  cpu time    0.0437: real time    0.0437
    MIXING:  cpu time    0.0242: real time    0.0242
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54608

 E6    (eV) :    -0.3753
 E8    (eV) :    -0.1708
 % E8        : 31.28
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4685.70814  4838.55344 -5623.91780   123.79629    11.47956   -16.16409
  Hartree  4694.93971  4749.55975 -4579.24269    41.63244     5.56241    -7.90013
  E(xc)    -114.28844  -113.85802  -118.17017     0.45314     0.03589    -0.04025
  Local   -9725.87534 -9923.18629  9799.51153  -156.62172   -16.22860    22.86750
  n-local   -18.45681   -17.21805   -20.59300    -1.38244     0.01928    -0.12002
  augment    -2.39685    -2.44367    -2.18725    -0.02326    -0.00384     0.00573
  Kinetic   458.89720   437.19918   534.91399    -8.41399    -1.11482     1.23171
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.46651    -0.40178    -0.00120    -0.06378     0.00921    -0.00726
  -------------------------------------------------------------------------------------
  Total     -12.55654   -22.41308    -0.30424    -0.62332    -0.24089    -0.12681
  in kB     -35.90230   -64.08462    -0.86991    -1.78222    -0.68878    -0.36257
  external pressure =      -33.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =    -31.56 kB
  Total+kin.   -32.323     -61.552      -0.814      -0.369      -0.560      -0.254


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -63.01113674 eV

  energy  without entropy=      -63.01228293  energy(sigma->0) =      -63.01142329
  enthalpy is  TOTEN    =       -63.01110177 eV   P V=        0.00003497

 d Force = 0.2871602E-01[ 0.156E-01, 0.418E-01]  d Energy = 0.2901031E-01-0.294E-03
 d Force =-0.1081194E+00[-0.239E+00, 0.224E-01]  d Ewald  =-0.1067136E+00-0.141E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1616


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -63.011102  see above
  kinetic energy EKIN   =         1.085536
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1049.75 K)
  nose potential ES     =         0.066891
  nose kinetic   EPS    =         0.070704
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787970 eV

  maximum distance moved by ions :      0.46E-02

    WAVPRE:  cpu time    0.0359: real time    0.0359
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    9.2854: real time    9.2863


--------------------------------------- Iteration    146(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6665: real time    0.6665
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8918: real time    0.8918

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.2897760E-01  (-0.3587061E+00)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6266529 magnetization 

  free energy =  -0.624940284970E+02  energy without entropy=  -0.624947117019E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1531: real time    0.1531
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7855: real time    0.7855
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0576: real time    0.0576
    MIXING:  cpu time    0.0258: real time    0.0258
    --------------------------------------------
      LOOP:  cpu time    1.0240: real time    1.0241

 eigenvalue-minimisations  :   244
 total energy-change (2. order) :-0.1559389E-02  (-0.7209087E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6270727 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7375
  3.8384  0.4446  0.6565  0.6565  1.2791  1.2791  0.6467  0.9485  0.9485  0.8053
  0.8053  0.9958  0.9958  1.1837  1.1837  1.5713  1.5713  1.8128  1.8128  2.7852
  2.2647  2.2647  2.6912  2.6738  2.5102  2.5102  1.6236  1.6236  2.3735  2.3735
  2.1159  2.1159  1.9974  2.3520  2.2349  2.2349  2.1065

  free energy =  -0.624955878861E+02  energy without entropy=  -0.624962220615E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1574
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6752: real time    0.6753
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0346: real time    0.0346
    --------------------------------------------
      LOOP:  cpu time    0.9273: real time    0.9274

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.3097280E-03  (-0.3129045E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6272001 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7213
  3.8746  1.3795  1.3795  0.4402  0.7291  0.7291  0.9714  0.9714  0.6314  0.7041
  0.9263  0.9263  0.8622  0.8622  1.2087  1.2087  1.5216  1.5216  2.8408  1.8003
  1.8003  2.2390  2.2390  2.6822  2.6822  2.5097  2.5097  1.6815  1.6815  2.3716
  2.3716  2.1289  2.1289  2.3563  2.3092  2.0051  2.0939  2.1293

  free energy =  -0.624958976141E+02  energy without entropy=  -0.624965276103E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8884: real time    0.8884
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    1.1370: real time    1.1370

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.1494796E-04  (-0.1250469E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6272092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7164
  3.8575  1.3119  1.3119  0.4434  0.6656  0.6656  0.6806  0.9805  0.9805  1.0094
  1.0094  0.7920  0.7920  2.8044  2.8044  1.0127  1.0127  2.8425  1.2408  1.2408
  1.4280  1.4280  1.8368  1.8368  2.1802  2.1802  2.6149  2.6149  1.7956  1.8182
  1.8182  2.3509  2.3509  2.3811  2.2019  2.2019  2.2896  2.0756  2.0756

  free energy =  -0.624959125621E+02  energy without entropy=  -0.624965456468E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6909: real time    0.6910
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0571: real time    0.0571
    MIXING:  cpu time    0.0273: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    0.9349: real time    0.9349

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.6959734E-05  (-0.2439463E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6272062 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7555
  3.5668  1.5735  1.5735  0.4513  0.6143  0.6143  0.9024  0.9024  0.7508  0.8960
  0.8960  1.0584  1.0584  2.7680  2.7680  1.8311  1.8311  1.3793  1.3793  1.4903
  1.4903  2.6016  2.6016  2.6040  2.6040  1.9085  1.9085  2.2911  2.2911  2.3724
  2.3146  2.2464  1.9116  1.9116  2.0810

  free energy =  -0.624959195218E+02  energy without entropy=  -0.624965526252E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1536: real time    0.1536
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5861: real time    0.5862
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0578: real time    0.0578
    MIXING:  cpu time    0.0270: real time    0.0270
    --------------------------------------------
      LOOP:  cpu time    0.8266: real time    0.8266

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3407300E-05  (-0.1111261E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6272082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7593
  3.5419  1.5608  1.5608  0.4178  0.6213  0.6213  0.9236  0.9236  0.7899  0.7899
  1.0635  1.0635  1.0260  1.0260  1.9901  1.9901  1.4456  1.4456  1.4337  1.8997
  1.8997  2.6933  2.6933  1.6763  2.6958  2.6958  1.9576  1.9576  2.6040  2.4017
  2.4017  2.0794  2.4084  2.4084  2.3130  2.3130

  free energy =  -0.624959229291E+02  energy without entropy=  -0.624965588440E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1575
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5891: real time    0.5892
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    0.8331: real time    0.8333

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4250024E-05  (-0.5661894E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6272087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7657
  3.5773  1.5798  1.5798  0.4613  0.5702  0.6788  0.6788  0.9424  0.9424  0.8852
  0.8852  0.8963  1.0076  1.0076  2.9441  2.2895  2.2895  1.3552  1.3552  1.5453
  1.5453  2.0213  2.0213  2.6839  2.6839  2.6078  2.6078  1.7645  1.9709  1.9709
  2.2685  2.2685  2.4250  2.3719  2.3130  2.1675  2.1675

  free energy =  -0.624959271791E+02  energy without entropy=  -0.624965635617E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5854: real time    0.5854
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7446: real time    0.7446

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.6650607E-06  (-0.3670255E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6272087 magnetization 

  free energy =  -0.624959278442E+02  energy without entropy=  -0.624965642329E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1622: real time    0.1622
    STRESS:  cpu time    0.4407: real time    0.4407
    FORCOR:  cpu time    0.1634: real time    0.1634
    FORHAR:  cpu time    0.0435: real time    0.0435
    MIXING:  cpu time    0.0294: real time    0.0294
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54601

 E6    (eV) :    -0.3753
 E8    (eV) :    -0.1708
 % E8        : 31.27
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4689.12732  4835.98784 -5624.18544   119.70070    11.23808   -15.99090
  Hartree  4696.34657  4748.80600 -4579.22593    40.34403     5.40893    -7.83364
  E(xc)    -114.28803  -113.86212  -118.17619     0.44411     0.03526    -0.04002
  Local   -9730.13067 -9920.48178  9799.75435  -151.70710   -15.84065    22.64367
  n-local   -18.37255   -17.22482   -20.59122    -1.34867     0.02080    -0.12006
  augment    -2.39998    -2.43640    -2.18623    -0.01849    -0.00386     0.00569
  Kinetic   458.70897   437.30208   534.93170    -8.06340    -1.14745     1.25644
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.45636    -0.40118    -0.00117    -0.06691     0.00926    -0.00759
  -------------------------------------------------------------------------------------
  Total     -12.08238   -22.92803    -0.29777    -0.71573    -0.27964    -0.08641
  in kB     -34.54654   -65.55698    -0.85141    -2.04646    -0.79956    -0.24705
  external pressure =      -33.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =    -31.56 kB
  Total+kin.   -30.916     -62.981      -0.772      -0.593      -0.639      -0.127


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -63.04194033 eV

  energy  without entropy=      -63.04257672  energy(sigma->0) =      -63.04209942
  enthalpy is  TOTEN    =       -63.04190535 eV   P V=        0.00003497

 d Force = 0.3045381E-01[ 0.179E-01, 0.430E-01]  d Energy = 0.3080359E-01-0.350E-03
 d Force =-0.5872374E+00[-0.703E+00,-0.471E+00]  d Ewald  =-0.5859213E+00-0.132E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1621: real time    0.1622


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -63.041905  see above
  kinetic energy EKIN   =         1.107577
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1071.07 K)
  nose potential ES     =         0.069431
  nose kinetic   EPS    =         0.077163
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787735 eV

  maximum distance moved by ions :      0.44E-02

    WAVPRE:  cpu time    0.0362: real time    0.0362
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0378: real time    0.0378
     LOOP+:  cpu time    8.4730: real time    8.4736


--------------------------------------- Iteration    147(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6591: real time    0.6591
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0608: real time    0.0608
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8883: real time    0.8883

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.3527487E-01  (-0.3583753E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6271281 magnetization 

  free energy =  -0.625312020464E+02  energy without entropy=  -0.625315832813E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1558: real time    0.1558
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8190: real time    0.8190
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0595: real time    0.0595
    MIXING:  cpu time    0.0337: real time    0.0337
    --------------------------------------------
      LOOP:  cpu time    1.0701: real time    1.0701

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.2102403E-02  (-0.6942878E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6275347 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7487
  3.6125  1.8310  1.8310  3.1087  0.4819  0.4819  0.5344  0.9515  0.9515  0.6959
  0.6959  0.8997  0.9732  0.9732  1.0563  1.0563  1.0882  1.0882  1.4352  1.4352
  1.9195  1.9195  2.7141  2.7141  2.3232  2.3232  2.2114  2.2114  2.5111  2.5111
  2.6054  1.9602  1.9602  1.8126  1.8681  2.5212  2.3007  2.3007  2.3293

  free energy =  -0.625333044499E+02  energy without entropy=  -0.625335986223E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1555: real time    0.1555
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7141: real time    0.7141
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    0.9581: real time    0.9581

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.3016669E-03  (-0.2906929E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6276087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7441
  3.3200  0.5398  0.5398  0.4938  0.9474  0.9474  1.5751  1.5751  0.7203  0.7620
  1.2931  1.2931  1.0855  1.0855  1.0318  1.0318  2.0469  2.0469  1.4379  2.8536
  2.7393  2.7393  2.5176  2.5176  2.6459  2.5418  2.3927  2.3260  2.3260  1.9624
  1.9624  1.7838  2.0675  1.9474  1.9474

  free energy =  -0.625336061168E+02  energy without entropy=  -0.625338907663E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1544: real time    0.1544
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8811: real time    0.8812
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0577: real time    0.0577
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    1.1202: real time    1.1202

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.1873196E-04  (-0.1241123E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6276188 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7311
  3.3326  0.3470  0.6423  0.6423  0.9000  0.9000  1.5846  1.5846  0.7316  0.8989
  0.8989  0.8065  1.1104  1.1104  1.0051  1.3137  1.3137  2.1172  2.1172  1.4705
  2.8740  2.7301  2.7301  2.5128  2.5128  2.5920  2.5920  1.8599  1.8599  1.9941
  1.9941  2.4090  2.3274  2.3274  2.0696  2.1076

  free energy =  -0.625336248488E+02  energy without entropy=  -0.625339100842E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1561: real time    0.1561
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7129: real time    0.7131
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.8710: real time    0.8712

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.5107158E-06  (-0.3016134E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6276188 magnetization 

  free energy =  -0.625336253595E+02  energy without entropy=  -0.625339134764E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.0126: real time    0.0126
    FORNL :  cpu time    0.1636: real time    0.1636
    STRESS:  cpu time    0.4499: real time    0.4500
    FORCOR:  cpu time    0.1658: real time    0.1658
    FORHAR:  cpu time    0.0434: real time    0.0434
    MIXING:  cpu time    0.0259: real time    0.0259
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54601

 E6    (eV) :    -0.3753
 E8    (eV) :    -0.1707
 % E8        : 31.27
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4692.01790  4834.51034 -5624.55287   116.10105    10.98549   -15.76250
  Hartree  4697.72789  4748.45067 -4579.16242    39.24644     5.24656    -7.75730
  E(xc)    -114.30747  -113.88379  -118.20019     0.43553     0.03442    -0.03963
  Local   -9733.86269 -9919.09948  9800.00109  -147.34521   -15.43163    22.36955
  n-local   -18.32539   -17.28218   -20.62535    -1.31097     0.02288    -0.12113
  augment    -2.40802    -2.43435    -2.18808    -0.01615    -0.00384     0.00564
  Kinetic   458.61358   437.58699   535.06025    -7.72511    -1.17408     1.26970
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.44409    -0.40001    -0.00114    -0.07044     0.00932    -0.00796
  -------------------------------------------------------------------------------------
  Total     -11.60594   -23.16945    -0.28636    -0.68486    -0.31088    -0.04363
  in kB     -33.18430   -66.24726    -0.81877    -1.95818    -0.88889    -0.12476
  external pressure =      -33.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =    -31.27 kB
  Total+kin.   -29.629     -63.487      -0.707      -0.468      -0.692       0.008


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -63.07963588 eV

  energy  without entropy=      -63.07992399  energy(sigma->0) =      -63.07970791
  enthalpy is  TOTEN    =       -63.07960090 eV   P V=        0.00003497

 d Force = 0.3731080E-01[ 0.248E-01, 0.498E-01]  d Energy = 0.3769555E-01-0.385E-03
 d Force =-0.1046764E+01[-0.115E+01,-0.949E+00]  d Ewald  =-0.1045624E+01-0.114E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -63.079601  see above
  kinetic energy EKIN   =         1.135824
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1098.38 K)
  nose potential ES     =         0.072083
  nose kinetic   EPS    =         0.084119
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787575 eV

  maximum distance moved by ions :      0.42E-02

    WAVPRE:  cpu time    0.0365: real time    0.0365
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0376: real time    0.0376
     LOOP+:  cpu time    6.0681: real time    6.0686


--------------------------------------- Iteration    148(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1571
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6557: real time    0.6557
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0595: real time    0.0595
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.8810: real time    0.8810

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.4606320E-01  (-0.3611533E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6282542 magnetization 

  free energy =  -0.625796880449E+02  energy without entropy=  -0.625800003529E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1538: real time    0.1538
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8106: real time    0.8106
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0603: real time    0.0603
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.0544: real time    1.0544

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.2327565E-02  (-0.6569020E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6286855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7127
  3.3338  3.1270  0.7779  0.7779  0.4393  0.5913  0.5913  1.3370  1.3370  1.0336
  1.0336  0.7253  0.9181  0.9181  0.8188  0.8816  1.0054  2.2138  2.2138  1.5143
  1.5143  1.8048  1.8048  1.5205  2.7270  2.7270  2.5266  2.5266  1.8488  2.5420
  2.4882  2.4647  2.3634  2.1618  2.1618  2.1249  2.1249  2.0632

  free energy =  -0.625820156099E+02  energy without entropy=  -0.625822032116E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1607
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7398: real time    0.7400
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    0.9902: real time    0.9904

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.3788967E-03  (-0.3245918E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6286892 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6874
  3.4190  3.1230  0.4517  0.5564  0.5564  0.9073  0.9073  2.1441  2.1441  1.3503
  1.3503  0.7613  0.7613  0.7075  1.0565  1.0565  0.9050  0.9050  0.8795  1.0115
  1.7682  1.7682  1.5118  1.5118  1.4329  2.7108  2.7108  2.5706  2.5706  2.5455
  2.4910  2.4264  2.2482  2.2482  2.2532  2.0768  2.0768  2.0631  1.8699

  free energy =  -0.625823945066E+02  energy without entropy=  -0.625825698249E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8711: real time    0.8711
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.1182: real time    1.1182

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.1660568E-04  (-0.1198731E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6287020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6811
  3.1100  2.6580  2.6580  0.7063  0.7063  1.1755  1.1755  0.4409  0.5813  0.5813
  2.8364  1.1666  1.1666  0.7229  0.8081  1.0196  1.0756  1.2801  1.2801  1.7478
  1.7478  1.3838  1.6316  2.3185  2.3185  1.9253  1.9253  2.5733  2.5246  2.0098
  2.4356  2.2742  2.2742  2.3284  2.2696

  free energy =  -0.625824111123E+02  energy without entropy=  -0.625825884660E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1586
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7831: real time    0.7833
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9436: real time    0.9438

 eigenvalue-minimisations  :   240
 total energy-change (2. order) : 0.3148789E-06  (-0.3319146E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6287020 magnetization 

  free energy =  -0.625824107974E+02  energy without entropy=  -0.625825877045E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1718: real time    0.1718
    STRESS:  cpu time    0.4805: real time    0.4809
    FORCOR:  cpu time    0.1662: real time    0.1662
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0242: real time    0.0242
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54605

 E6    (eV) :    -0.3753
 E8    (eV) :    -0.1707
 % E8        : 31.26
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4694.20413  4834.23102 -5625.00075   113.07334    10.74153   -15.47810
  Hartree  4699.02875  4748.49054 -4579.04227    38.40367     5.08082    -7.67073
  E(xc)    -114.34470  -113.92053  -118.23995     0.42772     0.03343    -0.03909
  Local   -9736.90280 -9919.12059  9800.23386  -143.69262   -15.02369    22.04680
  n-local   -18.31894   -17.38746   -20.69216    -1.26896     0.02494    -0.12242
  augment    -2.41830    -2.43655    -2.19264    -0.01534    -0.00382     0.00543
  Kinetic   458.60030   438.02976   535.27841    -7.41819    -1.19129     1.26618
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.43020    -0.39871    -0.00110    -0.07418     0.00935    -0.00836
  -------------------------------------------------------------------------------------
  Total     -11.19941   -23.13015    -0.27425    -0.56457    -0.32875    -0.00029
  in kB     -32.02190   -66.13490    -0.78415    -1.61424    -0.93997    -0.00082
  external pressure =      -32.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =    -30.78 kB
  Total+kin.   -28.663     -63.029      -0.633      -0.089      -0.699       0.147


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -63.12846345 eV

  energy  without entropy=      -63.12864036  energy(sigma->0) =      -63.12850768
  enthalpy is  TOTEN    =       -63.12842848 eV   P V=        0.00003497

 d Force = 0.4842841E-01[ 0.359E-01, 0.610E-01]  d Energy = 0.4882758E-01-0.399E-03
 d Force =-0.1459954E+01[-0.154E+01,-0.138E+01]  d Ewald  =-0.1459024E+01-0.929E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -63.128428  see above
  kinetic energy EKIN   =         1.174402
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1135.69 K)
  nose potential ES     =         0.074852
  nose kinetic   EPS    =         0.091675
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787500 eV

  maximum distance moved by ions :      0.49E-02

    WAVPRE:  cpu time    0.0363: real time    0.0364
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    6.1858: real time    6.1868


--------------------------------------- Iteration    149(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1649: real time    0.1649
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6194: real time    0.6195
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0623: real time    0.0623
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.8552: real time    0.8553

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.6051840E-01  (-0.3688355E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6298588 magnetization 

  free energy =  -0.626429295126E+02  energy without entropy=  -0.626433597068E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1722: real time    0.1723
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7855: real time    0.7855
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    1.0429: real time    1.0430

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.2274487E-02  (-0.6185970E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6303696 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6762
  3.1095  3.1095  2.4064  2.4064  2.6721  2.6721  0.7439  0.7439  0.4131  0.6162
  0.6162  0.4887  2.5536  2.5536  1.3312  1.3312  2.4832  1.9370  1.9370  2.3136
  2.3136  2.2193  2.2193  1.9682  1.9682  1.8694  1.6809  1.6809  0.8482  0.8482
  1.2629  1.2629  0.9338  0.9338  1.4272  1.0724  1.0724

  free energy =  -0.626452039999E+02  energy without entropy=  -0.626454899442E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1620: real time    0.1620
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7580: real time    0.7580
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0287: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time    1.0077: real time    1.0078

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.3944805E-03  (-0.2895194E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6303312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6589
  3.1138  3.1138  0.7201  0.7201  0.4516  0.4516  0.6555  0.6555  0.8524  0.8524
  2.5351  2.5351  0.6993  1.2958  1.2958  0.9879  0.9879  1.2966  1.2966  1.1255
  1.1972  1.1972  2.6820  2.6820  1.9434  1.9434  2.5306  2.5306  1.6631  1.6631
  2.4867  1.9738  1.9738  2.2102  2.2102  2.2754  2.2754  1.9580

  free energy =  -0.626455984804E+02  energy without entropy=  -0.626458782937E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1713: real time    0.1713
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8998: real time    0.9001
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0293: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    1.1579: real time    1.1582

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.2243861E-04  (-0.9486391E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6303503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6628
  3.3391  3.1457  2.5317  2.5317  0.4046  0.4046  1.0671  1.0671  0.6799  0.6799
  0.7138  0.7138  0.5888  0.7216  1.3627  1.3627  0.9620  0.9620  1.1152  1.1901
  1.1901  1.3637  1.3637  2.0693  2.0693  2.6864  2.6864  2.5425  2.5425  2.4879
  1.6948  1.6948  2.2975  2.2975  2.2056  2.2056  1.9724  1.9724  1.9627

  free energy =  -0.626456209190E+02  energy without entropy=  -0.626459015180E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1715: real time    0.1715
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.7061: real time    0.7061
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.9628: real time    0.9629

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.8120093E-05  (-0.4078390E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6303483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6499
  3.3328  3.3328  0.4135  0.5590  0.5590  0.7744  0.7744  0.6929  0.6929  0.9826
  0.9826  2.6544  2.6544  2.3092  2.3092  0.8062  1.3843  1.3843  2.4479  2.4479
  1.9182  1.9182  2.3395  2.2854  2.1314  2.1314  2.1046  1.3312  1.3312  1.8688
  1.7033  1.1243  1.3325  1.3325  1.3985

  free energy =  -0.626456127989E+02  energy without entropy=  -0.626458968492E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1638: real time    0.1638
    SETDIJ:  cpu time    0.0019: real time    0.0020
     EDDAV:  cpu time    0.5683: real time    0.5683
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.8147: real time    0.8148

 eigenvalue-minimisations  :   154
 total energy-change (2. order) : 0.4562967E-05  (-0.1261821E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6303486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6499
  3.2579  3.2579  2.4262  2.4262  2.6551  2.6551  0.7186  0.7186  0.5065  0.5065
  0.7305  0.7305  0.5938  0.9805  0.9805  2.6121  2.5002  2.3116  2.3116  2.1977
  2.1977  1.9144  1.9144  0.7873  0.9074  1.3204  1.3204  2.0648  1.8461  1.7185
  1.7185  1.3291  1.3291  1.2823  1.2823  1.3859

  free energy =  -0.626456082360E+02  energy without entropy=  -0.626458935274E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1653: real time    0.1654
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5805: real time    0.5805
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0271: real time    0.0271
    --------------------------------------------
      LOOP:  cpu time    0.8332: real time    0.8332

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2757571E-05  (-0.6897973E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6303471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6534
  3.5994  0.3382  0.5534  0.5534  0.7489  0.7489  0.7660  0.7660  0.7459  0.7459
  1.0871  1.0871  2.8541  2.4287  2.4287  2.6790  2.6790  1.2524  1.2524  1.1273
  1.3219  1.3219  1.5139  1.5139  2.5686  2.5686  1.9085  1.9085  2.3081  2.3081
  2.2270  2.2270  1.8747  1.8747  1.5478  2.0119  1.7270

  free energy =  -0.626456109935E+02  energy without entropy=  -0.626458975560E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5891: real time    0.5891
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0317: real time    0.0317
    --------------------------------------------
      LOOP:  cpu time    0.8361: real time    0.8361

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3527022E-05  (-0.4868576E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6303466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6741
  3.6109  2.7276  2.7276  0.3925  0.5518  0.5518  0.7531  0.7531  2.8589  0.7061
  0.7061  0.8068  0.8068  0.7985  1.2200  1.2200  1.2606  1.2606  2.6163  2.6163
  2.5886  2.3517  2.3517  2.4763  1.8938  1.8938  2.3540  2.2901  1.9995  1.9995
  2.0425  1.8450  1.8450  1.0660  1.4144  1.4144  1.5310  1.3124

  free energy =  -0.626456145206E+02  energy without entropy=  -0.626459017184E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1568: real time    0.1568
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5815: real time    0.5816
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    0.8279: real time    0.8279

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.6069214E-05  (-0.5162207E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6303463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6782
  3.5839  2.9914  0.3841  0.5885  0.5885  0.7672  0.7672  1.2522  1.2522  0.8049
  0.8049  0.6986  0.9200  0.9200  0.7740  0.8531  2.7522  2.7522  2.7604  2.5461
  2.5461  1.1286  1.3711  1.3711  1.5509  1.5509  2.5721  2.5291  1.9443  1.9443
  2.3319  2.2852  2.2852  2.1352  2.0115  2.0115  1.9106  1.6772  1.5307

  free energy =  -0.626456205898E+02  energy without entropy=  -0.626459084349E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1566: real time    0.1566
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5711: real time    0.5711
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.8165: real time    0.8165

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.4153570E-05  (-0.4253473E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6303467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7237
  3.6479  3.0174  1.3864  1.3864  0.6009  0.6009  0.5812  0.5812  0.7673  0.7673
  1.0185  1.0185  0.8242  2.9081  0.9256  1.1439  1.1439  2.1855  2.1855  1.3485
  1.4430  2.4289  2.4289  2.5736  1.6236  1.8652  1.8652  2.4007  2.4007  2.3050
  2.3050  1.8890  2.4001  2.1151  2.2449

  free energy =  -0.626456247434E+02  energy without entropy=  -0.626459126719E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5848: real time    0.5848
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.8308: real time    0.8308

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4059374E-05  (-0.2293625E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6303470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7430
  4.4587  0.7402  0.7402  0.5371  0.5371  1.3821  1.3821  0.8938  0.8938  0.7191
  0.7191  0.7964  2.9721  2.9721  0.9368  1.0950  1.1797  1.2889  1.2889  1.4605
  1.6463  2.4493  2.4493  1.9808  1.9808  2.2460  2.2460  2.6496  1.7957  2.3805
  2.3805  2.4984  2.1371  2.3466  2.3466  2.2198

  free energy =  -0.626456288027E+02  energy without entropy=  -0.626459167337E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1595
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5853: real time    0.5854
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.8312: real time    0.8313

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1233893E-05  (-0.7382504E-08)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6303469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7456
  5.0518  2.9090  2.9090  0.6537  0.6537  0.5639  0.6355  0.6355  0.9522  0.9522
  1.5074  1.5074  0.8188  0.8188  2.4704  2.4704  0.9589  1.0144  1.0144  1.1509
  1.4028  1.4028  1.3923  1.3923  2.6699  1.7075  2.0148  2.0148  1.9431  2.3791
  2.3791  2.4629  2.4629  2.4510  2.3227  2.3227  2.2170

  free energy =  -0.626456300366E+02  energy without entropy=  -0.626459176736E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(  13)  ---------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1583
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5738: real time    0.5738
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7341: real time    0.7341

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.4629728E-06  (-0.2975137E-08)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6303469 magnetization 

  free energy =  -0.626456304996E+02  energy without entropy=  -0.626459180081E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1630: real time    0.1630
    STRESS:  cpu time    0.4359: real time    0.4359
    FORCOR:  cpu time    0.1634: real time    0.1634
    FORHAR:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0268: real time    0.0268
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54610

 E6    (eV) :    -0.3754
 E8    (eV) :    -0.1707
 % E8        : 31.26
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4695.52259  4835.22141 -5625.50537   110.66591    10.52170   -15.14487
  Hartree  4700.20139  4748.90942 -4578.86581    37.86847     4.91642    -7.57344
  E(xc)    -114.39664  -113.96909  -118.29208     0.42072     0.03228    -0.03842
  Local   -9739.10295 -9920.57684  9800.44548  -140.87996   -14.63410    21.68184
  n-local   -18.35522   -17.53450   -20.78641    -1.22246     0.02656    -0.12303
  augment    -2.43028    -2.44242    -2.19954    -0.01602    -0.00382     0.00500
  Kinetic   458.66182   438.59675   535.56254    -7.16204    -1.19642     1.24288
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.41545    -0.39771    -0.00107    -0.07789     0.00933    -0.00874
  -------------------------------------------------------------------------------------
  Total     -10.93239   -22.81062    -0.25990    -0.40326    -0.32804     0.04123
  in kB     -31.25843   -65.22127    -0.74311    -1.15303    -0.93796     0.11788
  external pressure =      -32.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.29 kB
  total pressure  =    -30.12 kB
  Total+kin.   -28.189     -61.612      -0.548       0.408      -0.643       0.278


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -63.19173475 eV

  energy  without entropy=      -63.19202225  energy(sigma->0) =      -63.19180662
  enthalpy is  TOTEN    =       -63.19169977 eV   P V=        0.00003497

 d Force = 0.6290155E-01[ 0.501E-01, 0.757E-01]  d Energy = 0.6327129E-01-0.370E-03
 d Force =-0.1804968E+01[-0.187E+01,-0.174E+01]  d Ewald  =-0.1804213E+01-0.755E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1621: real time    0.1621


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -63.191700  see above
  kinetic energy EKIN   =         1.226445
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1186.02 K)
  nose potential ES     =         0.077743
  nose kinetic   EPS    =         0.099984
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787528 eV

  maximum distance moved by ions :      0.55E-02

    WAVPRE:  cpu time    0.0365: real time    0.0365
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0377: real time    0.0377
     LOOP+:  cpu time   12.6980: real time   12.6990


--------------------------------------- Iteration    150(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6277: real time    0.6278
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.8549: real time    0.8549

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.7686200E-01  (-0.3825959E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6318777 magnetization 

  free energy =  -0.627224920385E+02  energy without entropy=  -0.627231369208E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1640: real time    0.1640
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8085: real time    0.8086
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0297: real time    0.0297
    --------------------------------------------
      LOOP:  cpu time    1.0627: real time    1.0628

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1937866E-02  (-0.5881474E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6324597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7463
  5.6066  2.9051  2.9051  0.6472  0.6472  1.1341  1.1341  0.6085  0.6085  2.3056
  2.3056  2.6876  2.5191  2.5191  2.3841  2.3841  2.5036  2.3865  2.3865  2.2936
  2.2035  1.7396  1.7396  1.9490  1.9490  0.6772  0.6772  0.6863  0.9870  0.9870
  1.2755  1.2755  0.9551  0.9836  1.1036  1.5689  1.5689  1.5651  1.3427

  free energy =  -0.627244299046E+02  energy without entropy=  -0.627249575923E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7656: real time    0.7658
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.0149: real time    1.0151

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.3120582E-03  (-0.2910257E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6323986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7698
  5.1493  0.7524  0.7524  0.8258  0.8258  0.7001  0.7001  0.8805  0.8805  0.8419
  1.0341  1.0341  1.4721  1.4721  1.2439  1.2439  1.3657  1.5033  1.8107  1.8107
  2.3107  2.3107  2.6958  2.6958  2.4743  2.4743  2.7175  2.5448  2.5448  1.9461
  2.0228  2.0228  2.3442  2.2958  2.2443

  free energy =  -0.627247419628E+02  energy without entropy=  -0.627252542563E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1583
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8687: real time    0.8687
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    1.1121: real time    1.1122

 eigenvalue-minimisations  :   274
 total energy-change (2. order) :-0.1158091E-04  (-0.8778963E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6324079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7369
  5.1396  0.8330  0.8330  0.7584  0.7584  0.6033  0.6915  0.6915  1.4032  1.4032
  0.8738  0.8738  0.9743  0.9743  0.9172  1.2107  1.2107  1.4133  2.2593  2.2593
  1.8336  1.8336  2.7190  2.7190  2.7290  2.4545  2.4545  2.5389  2.5389  1.6008
  2.3550  2.2875  2.2875  2.0022  2.0022  2.0887

  free energy =  -0.627247535437E+02  energy without entropy=  -0.627252673285E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1574
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7229: real time    0.7229
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0268: real time    0.0268
    --------------------------------------------
      LOOP:  cpu time    0.9678: real time    0.9679

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.6498385E-05  (-0.3967248E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6324102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7555
  5.2545  0.7060  0.7060  1.2846  1.2846  2.7409  2.7409  1.0035  1.0035  0.6975
  0.6975  0.8845  0.8845  0.8260  0.9107  0.9107  1.0949  1.2350  1.2350  1.8878
  1.8878  2.3048  2.3048  1.4929  1.4929  1.5675  2.7128  2.7128  2.5433  2.5433
  2.0024  2.0024  2.3021  2.3021  2.3213  2.3213  2.1514

  free energy =  -0.627247600420E+02  energy without entropy=  -0.627252773170E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1646: real time    0.1647
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6250: real time    0.6250
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0308: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time    0.8813: real time    0.8814

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.9136158E-05  (-0.2088578E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6324128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7575
  5.2854  0.7979  0.7979  0.8233  0.8233  1.4172  1.4172  0.6753  0.6753  0.8382
  0.8382  0.8195  0.8195  0.9109  1.1041  1.2219  1.2219  1.4244  1.4244  1.7720
  1.7720  2.3031  2.3031  2.7314  2.7314  1.7741  1.7741  2.6925  2.6925  2.1473
  2.1473  2.5528  2.5528  2.4256  2.4256  2.2947  2.2044  2.1537

  free energy =  -0.627247691782E+02  energy without entropy=  -0.627252883462E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5892: real time    0.5892
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    0.8403: real time    0.8403

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2839344E-05  (-0.3843372E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6324124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7538
  5.3231  0.6975  0.6975  0.9807  0.9807  2.7634  2.7634  2.2344  2.2344  1.8692
  1.8692  2.6916  2.6916  2.5472  2.5472  2.5009  2.3679  2.3679  2.3008  2.3008
  1.3522  1.3522  2.1284  2.1284  1.8173  1.8173  1.4771  1.4771  0.6705  0.6705
  0.8604  0.8604  1.2233  1.2233  1.1004  0.8182  0.8182  0.9635  0.9091

  free energy =  -0.627247720175E+02  energy without entropy=  -0.627252903708E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5879: real time    0.5879
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.8350: real time    0.8350

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2771917E-05  (-0.3122124E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6324117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7300
  3.7200  1.0862  1.0862  0.7595  0.7595  0.6173  0.6173  0.8618  0.8618  0.8962
  0.8962  1.2041  1.2041  1.1370  1.5105  1.5105  1.2939  1.7714  1.7714  2.7689
  2.7689  1.5914  2.1716  2.1716  2.5075  2.5075  2.6004  1.8936  1.9530  2.1120
  2.1120  2.4517  2.4517  2.4614  2.4614

  free energy =  -0.627247747895E+02  energy without entropy=  -0.627252925526E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5860: real time    0.5860
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0283: real time    0.0283
    --------------------------------------------
      LOOP:  cpu time    0.8320: real time    0.8321

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1110827E-05  (-0.7872459E-08)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6324116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7405
  3.7781  1.0701  1.0701  0.7181  0.7181  0.6386  0.6386  0.8797  0.8797  0.8686
  0.8686  1.4939  1.4939  1.0912  1.3559  1.3559  1.2243  2.5831  2.5831  2.7455
  2.7455  1.8104  1.8104  1.5264  2.0043  2.0043  2.6049  2.4241  2.4241  2.5252
  2.5167  2.2727  1.8176  2.0235  2.0235  2.0693

  free energy =  -0.627247759003E+02  energy without entropy=  -0.627252936995E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1650: real time    0.1650
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5814: real time    0.5814
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    0.8330: real time    0.8331

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1745137E-05  (-0.3678372E-08)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6324114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7574
  4.1544  2.7083  2.7083  1.0612  1.0612  0.7091  0.7091  0.6149  0.6149  2.8238
  2.8238  1.8865  1.8865  2.2393  2.2393  2.6042  2.5402  2.4543  2.4543  2.4120
  2.3601  1.4205  1.4205  0.8774  0.8774  0.8565  0.8565  1.0860  1.0860  1.2514
  1.5692  1.5692  1.4540  1.5868  2.0936  1.9759  1.9759

  free energy =  -0.627247776454E+02  energy without entropy=  -0.627252955651E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1588: real time    0.1588
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5816: real time    0.5816
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.8283: real time    0.8283

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1347164E-05  (-0.2402979E-08)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6324113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7769
  4.2875  3.0145  2.7608  2.7608  1.0018  1.0018  2.7958  2.6255  2.1972  2.1972
  2.5406  2.4422  2.4422  2.4155  2.4155  2.3218  1.8853  1.8853  0.7000  0.7000
  0.6558  0.6558  1.6048  1.6048  1.9755  1.9469  1.9469  1.6771  1.4093  1.4093
  0.8760  0.8760  0.8604  0.8604  1.4758  1.1824  1.0607  1.0522

  free energy =  -0.627247789926E+02  energy without entropy=  -0.627252971060E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1617: real time    0.1617
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5907: real time    0.5911
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7544: real time    0.7548

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5439892E-06  (-0.9078813E-09)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6324113 magnetization 

  free energy =  -0.627247795366E+02  energy without entropy=  -0.627252976475E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0597
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1652: real time    0.1652
    STRESS:  cpu time    0.4411: real time    0.4411
    FORCOR:  cpu time    0.1641: real time    0.1641
    FORHAR:  cpu time    0.0428: real time    0.0428
    MIXING:  cpu time    0.0282: real time    0.0282
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54613

 E6    (eV) :    -0.3754
 E8    (eV) :    -0.1707
 % E8        : 31.26
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4695.84565  4837.50057 -5626.04034   108.90324    10.33463   -14.77682
  Hartree  4701.19387  4749.68871 -4578.62683    37.71899     4.75651    -7.46842
  E(xc)    -114.45956  -114.02573  -118.35298     0.41480     0.03104    -0.03764
  Local   -9740.34151 -9923.45106  9800.61687  -139.04988   -14.27191    21.28979
  n-local   -18.43051   -17.71167   -20.89931    -1.16805     0.02767    -0.12220
  augment    -2.44266    -2.45193    -2.20817    -0.01797    -0.00384     0.00450
  Kinetic   458.78914   439.24737   535.88546    -6.99009    -1.18802     1.19986
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.40085    -0.39739    -0.00104    -0.08127     0.00925    -0.00906
  -------------------------------------------------------------------------------------
  Total     -10.86410   -22.21877    -0.24399    -0.27023    -0.30467     0.08002
  in kB     -31.06318   -63.52904    -0.69764    -0.77266    -0.87112     0.22880
  external pressure =      -31.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.40 kB
  total pressure  =    -29.36 kB
  Total+kin.   -28.330     -59.289      -0.457       0.824      -0.513       0.397


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -63.27090510 eV

  energy  without entropy=      -63.27142321  energy(sigma->0) =      -63.27103463
  enthalpy is  TOTEN    =       -63.27087013 eV   P V=        0.00003497

 d Force = 0.7884253E-01[ 0.652E-01, 0.925E-01]  d Energy = 0.7917036E-01-0.328E-03
 d Force =-0.2067927E+01[-0.211E+01,-0.202E+01]  d Ewald  =-0.2067240E+01-0.688E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -63.270870  see above
  kinetic energy EKIN   =         1.293119
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1250.49 K)
  nose potential ES     =         0.080763
  nose kinetic   EPS    =         0.109247
  ---------------------------------------------------
  total energy   ETOTAL =       -61.787741 eV

  maximum distance moved by ions :      0.61E-02


 mean value of Nose-termostat <S>:     0.115 mean value of <T> :  1071.138
 mean temperature <T/S>/<1/S>  :  1061.085

    WAVPRE:  cpu time    0.0349: real time    0.0349
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0382: real time    0.0382
     LOOP+:  cpu time   11.9721: real time   11.9731


--------------------------------------- Iteration    151(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1602: real time    0.1602
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6244: real time    0.6244
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8516: real time    0.8517

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.9132982E-01  (-0.4038540E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6341322 magnetization 

  free energy =  -0.628161088129E+02  energy without entropy=  -0.628169738174E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1645: real time    0.1645
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7804: real time    0.7807
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0283: real time    0.0283
    --------------------------------------------
      LOOP:  cpu time    1.0334: real time    1.0337

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1235867E-02  (-0.5775203E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6347506 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7957
  4.2858  1.0345  1.0345  3.3388  0.5067  0.8359  0.8359  0.7181  0.7516  0.8786
  0.8786  1.0644  1.0644  0.9775  1.1354  1.5885  1.5885  1.6104  1.8449  1.8449
  2.5677  2.5677  2.6764  2.6764  2.2451  2.2451  2.4899  2.4899  2.5230  2.4096
  1.7330  2.2723  2.0606  2.0606  2.0126

  free energy =  -0.628173446799E+02  energy without entropy=  -0.628181153189E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1588: real time    0.1588
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7497: real time    0.7497
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0578: real time    0.0578
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    0.9943: real time    0.9943

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.3568729E-03  (-0.3578796E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6347032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7781
  4.3342  0.9980  0.9980  3.3532  0.5848  0.5848  0.8919  0.8919  0.7729  0.7416
  0.8917  0.8917  0.9877  0.9877  1.0816  1.5826  1.5826  1.3642  2.5990  2.5990
  2.6751  2.6751  2.5048  2.5048  2.5090  2.2669  2.2669  1.8276  1.8276  1.6512
  1.7828  2.3913  2.0463  2.0463  2.0772  2.2410

  free energy =  -0.628177015527E+02  energy without entropy=  -0.628184688355E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1668: real time    0.1668
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7610: real time    0.7610
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0594: real time    0.0594
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.0170: real time    1.0170

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.2648930E-04  (-0.1053413E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6347227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7586
  4.4345  3.3480  1.0205  1.0205  0.6913  0.6913  0.5353  0.8693  0.8693  0.7361
  0.8141  0.8141  0.9696  0.9696  1.0884  1.0884  1.6310  1.6310  1.3672  2.7355
  2.7355  2.5869  2.5869  1.6099  1.8220  1.8220  2.5072  2.5072  2.5199  1.8174
  2.3857  2.1800  2.1800  2.0717  2.0717  2.2687  2.0718

  free energy =  -0.628177280420E+02  energy without entropy=  -0.628184996863E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7553: real time    0.7556
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0282: real time    0.0282
    --------------------------------------------
      LOOP:  cpu time    1.0060: real time    1.0063

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.6053966E-05  (-0.6924636E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6347192 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7482
  4.3865  3.3293  1.0081  1.0081  0.7579  0.7579  0.6196  0.6196  1.1597  1.1597
  0.7786  0.7786  0.9215  0.9215  0.9373  1.0938  1.0938  1.0914  1.6693  1.6693
  2.7394  2.7394  2.6044  2.6044  1.5981  1.9656  1.9656  2.4999  2.4999  1.8503
  2.2114  2.2114  2.0458  2.0458  2.0147  2.4301  2.3631  2.2819

  free energy =  -0.628177340960E+02  energy without entropy=  -0.628185067602E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1667: real time    0.1667
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5644: real time    0.5644
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.8191: real time    0.8191

 eigenvalue-minimisations  :   148
 total energy-change (2. order) : 0.2047428E-05  (-0.3512232E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6347215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7616
  4.5018  1.0094  1.0094  3.3382  0.6646  0.6646  0.8501  0.8501  0.6888  0.6888
  0.8411  0.8411  0.9848  0.9848  1.5520  1.5520  1.0694  1.0694  1.1337  1.6329
  1.6329  2.7680  2.7680  2.6177  2.6177  1.6778  1.6778  2.5462  2.5462  2.4599
  2.4599  2.1187  2.1187  1.8700  2.0392  2.1198  2.1198  2.3089  2.3089

  free energy =  -0.628177320486E+02  energy without entropy=  -0.628185045287E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1668: real time    0.1668
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5472: real time    0.5472
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.8021: real time    0.8021

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1548417E-05  (-0.4694206E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6347216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7982
  4.3815  0.4418  0.6438  0.6438  1.1918  1.1918  0.6692  0.9421  0.9421  0.7809
  0.8454  1.0843  1.2730  1.4013  1.4013  1.6519  1.6519  2.8657  2.6721  2.6721
  2.6007  2.6007  1.9219  1.9219  2.0655  2.0655  2.4937  2.3951  2.3951  1.9437
  2.0404  2.3794  2.2717  2.2717  2.2207

  free energy =  -0.628177335970E+02  energy without entropy=  -0.628185068234E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1640: real time    0.1640
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5878: real time    0.5878
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7537: real time    0.7537

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.7894014E-06  (-0.1679235E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6347216 magnetization 

  free energy =  -0.628177343864E+02  energy without entropy=  -0.628185076018E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1631: real time    0.1631
    STRESS:  cpu time    0.4368: real time    0.4368
    FORCOR:  cpu time    0.1653: real time    0.1654
    FORHAR:  cpu time    0.0437: real time    0.0437
    MIXING:  cpu time    0.0243: real time    0.0243
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54608

 E6    (eV) :    -0.3754
 E8    (eV) :    -0.1707
 % E8        : 31.25
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4695.11046  4841.01780 -5626.57854   107.79649    10.17955   -14.39230
  Hartree  4701.97869  4750.78072 -4578.32810    37.98704     4.60212    -7.35457
  E(xc)    -114.52962  -114.08665  -118.41894     0.41009     0.02971    -0.03680
  Local   -9740.56919 -9927.63271  9800.73549  -138.27293   -13.93638    20.88171
  n-local   -18.53820   -17.90538   -21.02050    -1.10497     0.02838    -0.11919
  augment    -2.45312    -2.46435    -2.21796    -0.02018    -0.00402     0.00396
  Kinetic   458.97264   439.94209   536.21988    -6.91809    -1.16555     1.13892
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.38743    -0.39798    -0.00102    -0.08400     0.00909    -0.00928
  -------------------------------------------------------------------------------------
  Total     -11.03341   -21.36412    -0.22732    -0.20654    -0.25708     0.11245
  in kB     -31.54729   -61.08535    -0.64998    -0.59055    -0.73507     0.32152
  external pressure =      -31.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.55 kB
  total pressure  =    -28.55 kB
  Total+kin.   -29.140     -56.142      -0.364       1.039      -0.306       0.488


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -63.36381401 eV

  energy  without entropy=      -63.36458723  energy(sigma->0) =      -63.36400731
  enthalpy is  TOTEN    =       -63.36377904 eV   P V=        0.00003497

 d Force = 0.9252540E-01[ 0.767E-01, 0.108E+00]  d Energy = 0.9290891E-01-0.384E-03
 d Force =-0.2244605E+01[-0.228E+01,-0.221E+01]  d Ewald  =-0.2243845E+01-0.760E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1651: real time    0.1651


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -63.363779  see above
  kinetic energy EKIN   =         1.371853
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1326.63 K)
  nose potential ES     =         0.083923
  nose kinetic   EPS    =         0.119689
  ---------------------------------------------------
  total energy   ETOTAL =       -61.788315 eV

  maximum distance moved by ions :      0.66E-02

    WAVPRE:  cpu time    0.0369: real time    0.0369
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0390: real time    0.0390
     LOOP+:  cpu time    8.4295: real time    8.4305


--------------------------------------- Iteration    152(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1639: real time    0.1639
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6207: real time    0.6207
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0606: real time    0.0606
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8535: real time    0.8535

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.9821705E-01  (-0.4316164E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6364568 magnetization 

  free energy =  -0.629159506461E+02  energy without entropy=  -0.629169901852E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1646: real time    0.1647
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7653: real time    0.7654
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0571: real time    0.0571
    MIXING:  cpu time    0.0268: real time    0.0268
    --------------------------------------------
      LOOP:  cpu time    1.0160: real time    1.0160

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.4153958E-03  (-0.5984037E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6370716 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7815
  4.4371  0.5109  0.6407  0.6407  1.0842  1.0842  0.7488  0.7488  0.9247  0.9247
  0.7941  0.8520  1.0961  1.4294  1.4294  1.2419  1.2419  2.9521  1.7494  1.7494
  2.1762  2.1762  2.6258  2.6258  1.9634  1.9634  2.6438  2.6438  2.0220  2.5181
  2.5181  2.3454  2.3454  2.4005  2.1800  2.1800  2.3069

  free energy =  -0.629163660419E+02  energy without entropy=  -0.629173437732E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1639: real time    0.1639
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7584: real time    0.7585
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0284: real time    0.0284
    --------------------------------------------
      LOOP:  cpu time    1.0117: real time    1.0118

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.4361297E-03  (-0.4127494E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6371008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7595
  4.4714  1.0328  1.0328  0.5743  0.5743  0.5879  0.5879  0.9289  0.9289  0.8563
  0.8563  0.8544  0.8248  1.1499  1.4619  1.4619  1.2835  1.2835  2.9473  1.7683
  1.7683  2.1709  2.1709  1.7822  2.6610  2.6610  2.6028  2.6028  2.6362  2.4205
  2.4205  2.5156  2.1172  2.1172  1.9970  2.1552  2.2893  2.3064

  free energy =  -0.629168021715E+02  energy without entropy=  -0.629177751940E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1606
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8304: real time    0.8305
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0317: real time    0.0317
    --------------------------------------------
      LOOP:  cpu time    1.0832: real time    1.0832

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1425254E-04  (-0.1084689E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6371071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7356
  4.5515  1.0743  1.0743  0.7270  0.7270  0.5914  0.5914  0.5749  0.5749  0.9282
  0.9282  0.8075  0.8690  0.8690  2.9599  1.1509  1.2906  1.2906  1.4668  1.4668
  2.2104  2.2104  1.7470  1.7470  2.6482  2.6482  2.6601  2.6601  1.7856  2.5570
  2.4451  2.4451  2.4652  2.1478  2.1478  1.9633  2.0952  2.2644  2.3243

  free energy =  -0.629168164241E+02  energy without entropy=  -0.629177902682E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1663: real time    0.1663
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7326: real time    0.7327
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9855: real time    0.9855

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.1867764E-04  (-0.4957407E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6371006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7943
  4.2961  1.2063  1.2063  0.5542  0.5542  0.7449  0.7449  1.1395  1.1395  0.7647
  0.8752  0.8752  0.8973  1.3991  1.3991  1.3831  1.5976  2.6954  2.6954  1.7787
  2.0058  2.0058  2.6897  2.6119  2.5800  2.5800  2.4236  2.4236  2.0566  2.0566
  2.2939  2.2939  2.3165  2.2582  2.2582

  free energy =  -0.629168351017E+02  energy without entropy=  -0.629178091732E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1639: real time    0.1639
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5573: real time    0.5573
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.8079: real time    0.8079

 eigenvalue-minimisations  :   148
 total energy-change (2. order) : 0.3101888E-05  (-0.6778908E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6370995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7925
  4.2987  1.1645  1.1645  0.6084  0.6084  0.7303  0.7303  0.7670  0.7670  0.8464
  0.9622  0.9622  0.9396  1.4355  1.4355  1.5290  1.5290  1.8485  1.8485  2.8127
  2.8127  1.9447  1.9447  2.1705  2.1705  2.6136  2.6136  2.5923  2.5075  2.5075
  2.5065  2.3248  2.3248  2.0624  2.1527  2.2914

  free energy =  -0.629168319998E+02  energy without entropy=  -0.629178067356E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1634: real time    0.1634
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5884: real time    0.5884
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0270: real time    0.0270
    --------------------------------------------
      LOOP:  cpu time    0.8393: real time    0.8393

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1724443E-05  (-0.1843521E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6370988 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7919
  4.3102  1.1591  1.1591  0.6484  0.6484  0.7415  0.7415  0.6803  0.8448  0.8448
  1.0444  1.0444  0.9692  1.1660  1.4180  1.4180  1.2857  2.8235  2.8235  1.6067
  1.8915  1.8915  1.9603  1.9603  2.2968  2.2968  2.1576  2.2558  2.2558  2.2771
  2.4320  2.4320  2.5500  2.5500  2.5619  2.5619  2.5906

  free energy =  -0.629168337243E+02  energy without entropy=  -0.629178083632E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1636: real time    0.1636
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5401: real time    0.5401
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0571: real time    0.0571
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.7903: real time    0.7903

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.3666218E-05  (-0.9059055E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6370979 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8021
  4.3263  1.2662  1.2662  0.6113  0.6113  0.7341  0.7341  0.7468  0.7468  0.9153
  0.9153  0.8914  1.0597  1.0597  1.6148  1.6148  1.4268  1.4268  1.6136  1.6136
  1.9322  1.9322  2.8217  2.8217  2.2849  2.2849  2.1578  2.2440  2.3110  2.3110
  2.6113  2.6113  2.4637  2.4637  2.5803  2.5444  2.4536  2.4536

  free energy =  -0.629168373905E+02  energy without entropy=  -0.629178119206E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1647: real time    0.1647
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5570: real time    0.5570
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7237: real time    0.7237

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.9977803E-06  (-0.3753697E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6370979 magnetization 

  free energy =  -0.629168383883E+02  energy without entropy=  -0.629178128733E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1630: real time    0.1631
    STRESS:  cpu time    0.4406: real time    0.4406
    FORCOR:  cpu time    0.1634: real time    0.1634
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0319: real time    0.0319
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54594

 E6    (eV) :    -0.3754
 E8    (eV) :    -0.1706
 % E8        : 31.25
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4693.34426  4845.63693 -5627.09410   107.35230    10.04500   -14.00935
  Hartree  4702.53727  4752.12654 -4577.97036    38.69514     4.45245    -7.23046
  E(xc)    -114.60313  -114.14854  -118.48660     0.40672     0.02831    -0.03593
  Local   -9739.80155 -9932.93169  9800.78304  -138.59890   -13.61696    20.46655
  n-local   -18.66708   -18.09930   -21.13836    -1.03170     0.02904    -0.11361
  augment    -2.46141    -2.47946    -2.22830    -0.02285    -0.00427     0.00339
  Kinetic   459.20319   440.64529   536.54133    -6.96198    -1.12934     1.06374
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.37597    -0.39949    -0.00101    -0.08588     0.00886    -0.00939
  -------------------------------------------------------------------------------------
  Total     -11.44206   -20.26736    -0.21202    -0.24714    -0.18692     0.13494
  in kB     -32.71571   -57.94946    -0.60622    -0.70665    -0.53446     0.38583
  external pressure =      -30.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.70 kB
  total pressure  =    -27.72 kB
  Total+kin.   -30.571     -52.309      -0.279       0.947      -0.032       0.537


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -63.46277919 eV

  energy  without entropy=      -63.46375368  energy(sigma->0) =      -63.46302281
  enthalpy is  TOTEN    =       -63.46274422 eV   P V=        0.00003497

 d Force = 0.9848425E-01[ 0.789E-01, 0.118E+00]  d Energy = 0.9896518E-01-0.481E-03
 d Force =-0.2338306E+01[-0.237E+01,-0.230E+01]  d Ewald  =-0.2337358E+01-0.948E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1608


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -63.462744  see above
  kinetic energy EKIN   =         1.454745
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1406.79 K)
  nose potential ES     =         0.087233
  nose kinetic   EPS    =         0.131513
  ---------------------------------------------------
  total energy   ETOTAL =       -61.789254 eV

  maximum distance moved by ions :      0.69E-02

    WAVPRE:  cpu time    0.0354: real time    0.0355
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    9.2652: real time    9.2658


--------------------------------------- Iteration    153(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1626: real time    0.1626
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6270: real time    0.6271
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8567: real time    0.8568

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.9197645E-01  (-0.4619411E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6386938 magnetization 

  free energy =  -0.630088138363E+02  energy without entropy=  -0.630099316201E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1564: real time    0.1564
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7433: real time    0.7434
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9873: real time    0.9873

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.4029336E-03  (-0.6506190E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6393230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8257
  4.2059  1.2299  1.2299  0.5657  0.5657  0.8700  0.8700  0.7425  0.8094  0.8811
  0.8811  0.9134  1.1853  1.6236  1.6236  1.4835  1.4835  1.7745  2.8184  2.0835
  2.0835  2.7595  2.6549  2.6549  2.5356  2.5356  2.5130  2.4079  2.4079  2.1847
  2.1847  2.3833  2.2150  2.2150  2.3248

  free energy =  -0.630084109027E+02  energy without entropy=  -0.630094641682E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1541: real time    0.1541
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7819: real time    0.7819
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0576: real time    0.0576
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    1.0205: real time    1.0205

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.5415616E-03  (-0.5348492E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6393457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8031
  4.1987  1.1892  1.1892  0.7781  0.7781  0.5727  0.6269  0.9824  0.9824  0.7876
  0.8513  0.8513  0.9231  1.1747  1.6369  1.6369  1.4950  1.4950  2.8872  1.7641
  2.0962  2.0962  2.7213  2.6560  2.6560  2.1490  2.1490  2.5378  2.5378  2.5145
  2.3920  2.3920  2.3673  2.3673  2.2783  2.1983

  free energy =  -0.630089524644E+02  energy without entropy=  -0.630100067503E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1558: real time    0.1558
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7508: real time    0.7508
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    0.9931: real time    0.9931

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.2089047E-04  (-0.1283075E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6393576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7851
  4.2247  1.1925  1.1925  0.9044  0.9044  0.5673  0.5673  0.6818  1.0181  1.0181
  0.7895  0.8707  0.8707  0.9387  1.1799  1.6298  1.6298  1.4570  1.4570  2.8888
  1.7534  2.7234  2.6669  2.6669  2.1046  2.1046  2.5659  2.5659  2.5332  2.4243
  2.4243  2.1732  2.1732  2.3659  2.3659  2.2138  2.2423

  free energy =  -0.630089733549E+02  energy without entropy=  -0.630100294403E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1549: real time    0.1549
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7664: real time    0.7664
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0271: real time    0.0271
    --------------------------------------------
      LOOP:  cpu time    1.0079: real time    1.0079

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.2642510E-05  (-0.4550933E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6393549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7889
  4.2420  1.2907  1.2907  1.0835  1.0835  0.5903  0.7283  0.7283  0.6762  0.7606
  0.8066  0.8066  0.9614  1.1924  1.1924  1.0994  1.3649  1.6460  1.6460  1.5879
  2.8915  2.7323  2.6678  2.6678  1.9866  2.5528  2.5528  2.5251  2.4138  2.4138
  2.1330  2.1330  2.1881  2.1881  2.3771  2.3771  2.1463  2.2551

  free energy =  -0.630089759974E+02  energy without entropy=  -0.630100329108E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1602: real time    0.1602
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5720: real time    0.5720
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7342: real time    0.7342

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.3838932E-07  (-0.3809728E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6393549 magnetization 

  free energy =  -0.630089760357E+02  energy without entropy=  -0.630100333147E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0586
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1629: real time    0.1629
    STRESS:  cpu time    0.4374: real time    0.4374
    FORCOR:  cpu time    0.1672: real time    0.1672
    FORHAR:  cpu time    0.0436: real time    0.0436
    MIXING:  cpu time    0.0291: real time    0.0291
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54570

 E6    (eV) :    -0.3752
 E8    (eV) :    -0.1705
 % E8        : 31.24
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4690.67534  4851.12668 -5627.56438   107.58005     9.90916   -13.64008
  Hartree  4702.86974  4753.65352 -4577.55653    39.84331     4.30466    -7.09294
  E(xc)    -114.67624  -114.20818  -118.55272     0.40484     0.02685    -0.03505
  Local   -9738.13685 -9939.06931  9800.74125  -140.04225   -13.29390    20.04566
  n-local   -18.80201   -18.27618   -21.24128    -0.94700     0.02998    -0.10535
  augment    -2.46766    -2.49653    -2.23838    -0.02590    -0.00468     0.00273
  Kinetic   459.46969   441.32817   536.83109    -7.13065    -1.08018     0.97879
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.36668    -0.40169    -0.00102    -0.08683     0.00855    -0.00939
  -------------------------------------------------------------------------------------
  Total     -12.05233   -18.96118    -0.19961    -0.40443    -0.09955     0.14436
  in kB     -34.46063   -54.21475    -0.57075    -1.15635    -0.28464     0.41276
  external pressure =      -29.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.86 kB
  total pressure  =    -26.89 kB
  Total+kin.   -32.479     -47.980      -0.208       0.502       0.285       0.534


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -63.55467798 eV

  energy  without entropy=      -63.55573526  energy(sigma->0) =      -63.55494230
  enthalpy is  TOTEN    =       -63.55464300 eV   P V=        0.00003497

 d Force = 0.9132011E-01[ 0.665E-01, 0.116E+00]  d Energy = 0.9189879E-01-0.579E-03
 d Force =-0.2351722E+01[-0.239E+01,-0.231E+01]  d Ewald  =-0.2350549E+01-0.117E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1617: real time    0.1617


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -63.554643  see above
  kinetic energy EKIN   =         1.528755
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1478.36 K)
  nose potential ES     =         0.090704
  nose kinetic   EPS    =         0.144828
  ---------------------------------------------------
  total energy   ETOTAL =       -61.790356 eV

  maximum distance moved by ions :      0.71E-02

    WAVPRE:  cpu time    0.0508: real time    0.0509
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0371: real time    0.0371
     LOOP+:  cpu time    6.7680: real time    6.7682


--------------------------------------- Iteration    154(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1578
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6286: real time    0.6286
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8529: real time    0.8530

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.7023034E-01  (-0.4885387E+00)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6406610 magnetization 

  free energy =  -0.630792063407E+02  energy without entropy=  -0.630802430498E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1711: real time    0.1711
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7398: real time    0.7399
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0273: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    0.9986: real time    0.9987

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.1209582E-02  (-0.7107210E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6413170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7836
  3.9383  0.7524  0.7524  0.5746  1.2135  1.2135  0.6681  1.0527  1.0527  0.7851
  0.8423  0.9610  1.0341  1.2903  1.2903  1.7883  1.7883  1.5720  1.5720  2.7570
  2.7570  2.6209  2.6209  2.5629  2.5629  1.9644  2.3250  2.3250  2.4023  2.4023
  2.0687  2.2047  2.2047  2.2788  2.2250

  free energy =  -0.630779967589E+02  energy without entropy=  -0.630789653651E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1614
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.8082: real time    0.8083
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    1.0551: real time    1.0552

 eigenvalue-minimisations  :   250
 total energy-change (2. order) :-0.6142681E-03  (-0.6241949E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6413072 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7593
  3.9429  0.8115  0.8115  0.6015  0.6015  1.1804  1.1804  0.6262  0.7636  1.1828
  1.1828  0.8689  0.9276  1.0426  1.2508  1.2508  1.5932  1.5932  1.8555  1.8555
  2.7532  2.7532  2.7276  2.5694  2.5539  2.5539  1.9785  1.9785  2.4017  2.4017
  2.3113  2.3113  2.2104  2.2104  2.2459  2.2512

  free energy =  -0.630786110271E+02  energy without entropy=  -0.630795781511E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1617: real time    0.1617
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7511: real time    0.7512
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    1.0003: real time    1.0004

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.1978083E-04  (-0.1468472E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6413218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7368
  3.9530  0.8275  0.8275  0.7008  0.7008  1.1762  1.1762  0.6011  0.6011  0.7682
  1.1741  1.1741  0.8670  0.9913  0.9913  1.2483  1.2483  1.5260  1.8511  1.8511
  1.7588  2.7322  2.7322  2.7076  2.6434  1.9293  2.5676  2.5391  2.3948  2.3948
  2.2797  2.2797  2.2109  2.2109  2.2313  2.2313  2.1620

  free energy =  -0.630786308079E+02  energy without entropy=  -0.630796001279E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1760: real time    0.1761
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.7890: real time    0.7892
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0578: real time    0.0578
    MIXING:  cpu time    0.0298: real time    0.0298
    --------------------------------------------
      LOOP:  cpu time    1.0551: real time    1.0553

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.7221244E-05  (-0.4841824E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6413211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7514
  4.0071  0.7632  0.7632  0.5194  1.0940  1.0940  1.1704  1.1704  0.7441  0.7441
  0.6947  0.8872  0.8977  0.8977  1.2111  1.2111  1.3773  1.7600  1.7600  1.5436
  1.7412  1.7412  2.3642  2.3642  2.7490  2.7490  2.6838  2.6838  1.9614  2.5767
  2.5443  2.2079  2.2079  2.4546  2.3504  2.3504  2.1960  2.3184

  free energy =  -0.630786380291E+02  energy without entropy=  -0.630796078322E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1581
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5497: real time    0.5498
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0314: real time    0.0314
    --------------------------------------------
      LOOP:  cpu time    0.7996: real time    0.7999

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.2758083E-05  (-0.1668505E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6413213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7484
  4.0017  0.7057  0.7057  0.5540  0.5540  1.1288  1.1288  0.7482  0.7482  0.6950
  1.4217  1.4217  0.8857  1.1675  1.1675  1.0084  1.1115  1.4111  1.4111  1.7934
  1.7934  2.8812  1.7186  1.8384  2.7397  2.7397  1.9807  2.5967  2.5967  2.5763
  2.4095  2.4095  2.2191  2.2191  2.4683  2.3429  2.3429  2.2717  2.2717

  free energy =  -0.630786407872E+02  energy without entropy=  -0.630796120618E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1577
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5913: real time    0.5913
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.8372: real time    0.8372

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1467538E-05  (-0.3797808E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6413228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7829
  3.2536  0.7419  0.7419  0.5925  0.7337  0.7337  1.0438  1.0438  3.0037  0.9104
  0.9104  1.3942  1.3942  1.0986  1.2025  1.4032  1.4032  1.6881  1.6881  1.6955
  2.6323  2.6323  1.9876  2.1729  2.1729  2.6206  2.5188  2.5188  2.5331  2.4635
  2.4635  2.2044  2.2044  2.2997  2.2997

  free energy =  -0.630786422548E+02  energy without entropy=  -0.630796134830E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5542: real time    0.5542
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.7975: real time    0.7975

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1549447E-05  (-0.1920044E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6413231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7832
  3.2467  0.5886  0.5886  1.1591  1.1591  0.7080  0.7080  0.8577  0.8577  1.3927
  1.3927  1.0593  1.1679  1.1679  1.1760  1.1760  3.0534  1.7602  1.7602  1.6946
  1.6946  1.8798  2.1308  2.1308  2.2684  2.2684  2.6299  2.6299  2.4940  2.4940
  2.6032  2.5683  2.5683  2.3403  2.3403  2.4806

  free energy =  -0.630786438042E+02  energy without entropy=  -0.630796147970E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1613: real time    0.1613
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5391: real time    0.5391
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7025: real time    0.7025

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.7671911E-06  (-0.9024702E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6413231 magnetization 

  free energy =  -0.630786445714E+02  energy without entropy=  -0.630796154791E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1624: real time    0.1624
    STRESS:  cpu time    0.4414: real time    0.4414
    FORCOR:  cpu time    0.1643: real time    0.1643
    FORHAR:  cpu time    0.0449: real time    0.0449
    MIXING:  cpu time    0.0255: real time    0.0255
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54538

 E6    (eV) :    -0.3750
 E8    (eV) :    -0.1704
 % E8        : 31.24
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4687.32449  4857.16002 -5627.97160   108.49474     9.74232   -13.28570
  Hartree  4702.98827  4755.28290 -4577.10008    41.41295     4.15441    -6.93760
  E(xc)    -114.74468  -114.26222  -118.61371     0.40464     0.02533    -0.03417
  Local   -9735.74262 -9945.69321  9800.60742  -142.59114   -12.94109    19.61013
  n-local   -18.92562   -18.42004   -21.31915    -0.84957     0.03145    -0.09489
  augment    -2.47152    -2.51413    -2.24752    -0.02899    -0.00512     0.00222
  Kinetic   459.75381   441.96664   537.07535    -7.42988    -1.01910     0.88933
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.35912    -0.40406    -0.00103    -0.08697     0.00821    -0.00929
  -------------------------------------------------------------------------------------
  Total     -12.79463   -17.50176    -0.18797    -0.67422    -0.00358     0.14004
  in kB     -36.58304   -50.04190    -0.53745    -1.92776    -0.01024     0.40040
  external pressure =      -29.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.98 kB
  total pressure  =    -26.07 kB
  Total+kin.   -34.648     -43.415      -0.148      -0.295       0.613       0.478


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -63.62402178 eV

  energy  without entropy=      -63.62499269  energy(sigma->0) =      -63.62426451
  enthalpy is  TOTEN    =       -63.62398681 eV   P V=        0.00003497

 d Force = 0.6871027E-01[ 0.384E-01, 0.990E-01]  d Energy = 0.6934381E-01-0.634E-03
 d Force =-0.2276584E+01[-0.233E+01,-0.223E+01]  d Ewald  =-0.2275252E+01-0.133E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1570


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -63.623987  see above
  kinetic energy EKIN   =         1.578827
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1526.78 K)
  nose potential ES     =         0.094347
  nose kinetic   EPS    =         0.159568
  ---------------------------------------------------
  total energy   ETOTAL =       -61.791244 eV

  maximum distance moved by ions :      0.71E-02

    WAVPRE:  cpu time    0.0363: real time    0.0363
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    9.2465: real time    9.2476


--------------------------------------- Iteration    155(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1563: real time    0.1563
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6266: real time    0.6266
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0579: real time    0.0579
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.8497: real time    0.8497

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3628428E-01  (-0.5046001E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6421984 magnetization 

  free energy =  -0.631149280835E+02  energy without entropy=  -0.631157341170E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1625: real time    0.1625
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7717: real time    0.7722
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0193: real time    1.0199

 eigenvalue-minimisations  :   218
 total energy-change (2. order) : 0.2006909E-02  (-0.7544367E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6428864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7739
  3.2684  0.6287  0.6287  3.1614  1.1584  1.1584  0.6884  0.6884  0.8525  0.8525
  0.8554  0.8554  0.9666  1.1553  1.3243  1.3243  1.2955  1.6814  1.6814  1.7390
  1.7390  1.8470  1.8470  2.5135  2.5135  2.6692  2.6171  2.6171  2.0364  2.0364
  2.2510  2.2510  2.5524  2.5524  2.2153  2.4659  2.3597  2.3597

  free energy =  -0.631129211741E+02  energy without entropy=  -0.631136920984E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1605
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7929: real time    0.7934
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    1.0431: real time    1.0436

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.7105797E-03  (-0.7086121E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6428049 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7577
  3.2834  3.1711  0.6213  0.6213  1.1627  1.1627  0.7049  0.7049  0.7238  0.7238
  0.8288  0.9211  0.9840  0.9840  1.1569  1.2588  1.2588  1.6570  1.6570  1.6383
  1.6383  1.8757  1.8757  1.9722  1.9722  2.5048  2.5048  2.6411  2.6411  2.6651
  2.0008  2.2651  2.2651  2.1695  2.5502  2.5502  2.4777  2.3791  2.3791

  free energy =  -0.631136317538E+02  energy without entropy=  -0.631144031622E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1622
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.7511: real time    0.7516
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.9980: real time    0.9989

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.2553772E-04  (-0.1674951E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6428285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7795
  0.5671  0.5671  0.7298  0.7298  0.8347  0.8347  1.2185  1.2185  1.4912  1.4912
  0.9628  1.1406  1.1928  1.1928  3.0667  1.6587  1.6587  1.9606  1.9606  1.8383
  2.3291  2.3291  2.5265  2.5265  2.6718  2.6718  2.5412  2.5412  2.0278  2.0914
  2.2499  2.2499  2.3434  2.3434  2.5229

  free energy =  -0.631136572915E+02  energy without entropy=  -0.631144282893E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1558: real time    0.1558
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7523: real time    0.7529
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.9911: real time    0.9917

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.5491538E-05  (-0.5479286E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6428245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7819
  0.5885  0.5885  1.5854  1.5854  0.7730  0.7730  0.7971  0.7971  1.2973  1.2973
  1.0835  1.0835  1.0033  1.1158  1.2989  3.0692  1.6548  1.6548  1.7520  2.3792
  2.3792  1.9249  2.0913  2.0913  2.5287  2.5287  2.6820  2.6820  2.0991  2.5401
  2.5401  2.3016  2.3016  2.3785  2.3785  2.5215

  free energy =  -0.631136627831E+02  energy without entropy=  -0.631144343314E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1561: real time    0.1561
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5524: real time    0.5525
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    0.7926: real time    0.7927

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.2123201E-05  (-0.3617356E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6428249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7854
  0.5757  0.5757  3.1254  0.7782  0.7782  1.4548  1.4548  0.7978  0.7978  1.2353
  1.2353  0.9447  1.0454  1.1204  1.2879  1.4142  1.4142  1.6831  1.6831  2.3814
  2.3814  1.7627  2.0436  2.0436  2.7379  2.7379  2.5511  2.5511  2.0912  2.1487
  2.5726  2.5726  2.3317  2.3317  2.4605  2.4605  2.4959

  free energy =  -0.631136649063E+02  energy without entropy=  -0.631144364225E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1630: real time    0.1630
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5400: real time    0.5400
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.7887: real time    0.7887

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2037790E-05  (-0.1365633E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6428245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7864
  3.1582  3.1582  0.6009  0.6009  0.7136  0.7136  1.2865  1.2865  0.8389  0.8389
  0.8878  0.8878  1.0709  1.2333  1.2333  1.6320  1.6320  1.3129  1.4113  1.6818
  1.6818  1.7636  1.8954  2.2474  2.2474  2.7052  2.5876  2.5876  2.3838  2.3838
  2.5687  2.5687  2.2374  2.2374  2.3200  2.3200  2.4836  2.4836

  free energy =  -0.631136669441E+02  energy without entropy=  -0.631144384571E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1556: real time    0.1557
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5517: real time    0.5517
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0301: real time    0.0301
    --------------------------------------------
      LOOP:  cpu time    0.7956: real time    0.7957

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1721791E-05  (-0.6639348E-08)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6428243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7929
  3.3128  0.6132  0.6132  3.1092  0.7399  0.7399  0.6851  1.3126  1.3126  0.8369
  0.8645  0.9313  1.0015  1.0015  1.3315  1.3315  1.2619  1.6192  1.6192  1.7101
  1.7101  1.6983  1.9087  2.7050  2.6166  2.6166  2.2689  2.2689  2.3513  2.3513
  2.5675  2.5675  2.4864  2.4864  2.3704  2.3704  2.1950  2.1950  2.2428

  free energy =  -0.631136686659E+02  energy without entropy=  -0.631144401187E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1551: real time    0.1551
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5373: real time    0.5375
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6944: real time    0.6947

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.6385594E-06  (-0.4331376E-08)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6428243 magnetization 

  free energy =  -0.631136693044E+02  energy without entropy=  -0.631144407032E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0560: real time    0.0560
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1624: real time    0.1624
    STRESS:  cpu time    0.4379: real time    0.4379
    FORCOR:  cpu time    0.1652: real time    0.1652
    FORHAR:  cpu time    0.0436: real time    0.0436
    MIXING:  cpu time    0.0272: real time    0.0272
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54500

 E6    (eV) :    -0.3748
 E8    (eV) :    -0.1702
 % E8        : 31.23
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4683.57828  4863.32394 -5628.30409   110.11671     9.51112   -12.93401
  Hartree  4702.91240  4756.91054 -4576.62140    43.35706     3.99593    -6.75785
  E(xc)    -114.80379  -114.30720  -118.66577     0.40630     0.02375    -0.03325
  Local   -9732.84378 -9952.36740  9800.39787  -146.19590   -12.52912    19.13871
  n-local   -19.01951   -18.51820   -21.36094    -0.73855     0.03344    -0.08303
  augment    -2.47208    -2.53086    -2.25495    -0.03170    -0.00553     0.00184
  Kinetic   460.02422   442.54204   537.24854    -7.85822    -0.94731     0.79991
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.35208    -0.40583    -0.00104    -0.08661     0.00786    -0.00913
  -------------------------------------------------------------------------------------
  Total     -13.59398   -15.97062    -0.17943    -1.03092     0.09015     0.12318
  in kB     -38.86861   -45.66401    -0.51305    -2.94765     0.25775     0.35220
  external pressure =      -28.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.05 kB
  total pressure  =    -25.30 kB
  Total+kin.   -36.860     -38.932      -0.106      -1.380       0.913       0.375


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -63.65867111 eV

  energy  without entropy=      -63.65944251  energy(sigma->0) =      -63.65886396
  enthalpy is  TOTEN    =       -63.65863614 eV   P V=        0.00003497

 d Force = 0.3405416E-01[ 0.516E-04, 0.681E-01]  d Energy = 0.3464933E-01-0.595E-03
 d Force =-0.2086564E+01[-0.214E+01,-0.203E+01]  d Ewald  =-0.2085223E+01-0.134E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1561: real time    0.1561


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -63.658636  see above
  kinetic energy EKIN   =         1.593523
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1541.00 K)
  nose potential ES     =         0.098169
  nose kinetic   EPS    =         0.175454
  ---------------------------------------------------
  total energy   ETOTAL =       -61.791489 eV

  maximum distance moved by ions :      0.69E-02

    WAVPRE:  cpu time    0.0365: real time    0.0365
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    9.1150: real time    9.1181


--------------------------------------- Iteration    156(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1563: real time    0.1563
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6163: real time    0.6165
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8353: real time    0.8355

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.3157670E-03  (-0.5059333E+00)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6431654 magnetization 

  free energy =  -0.631133528988E+02  energy without entropy=  -0.631140050741E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1574
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7272: real time    0.7272
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    0.9672: real time    0.9674

 eigenvalue-minimisations  :   218
 total energy-change (2. order) : 0.2642833E-02  (-0.7657572E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6438192 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7810
  0.6103  0.6103  3.2410  0.8602  0.8602  0.8020  0.9071  0.9071  1.1289  1.1289
  1.0286  1.0286  1.1744  1.1744  1.6144  1.6144  1.3453  3.0032  1.7125  2.2628
  2.2628  2.6280  2.6280  2.0174  2.0174  1.9105  1.9905  2.2860  2.2860  2.5409
  2.5409  2.4771  2.4771  2.3203  2.3203  2.3976

  free energy =  -0.631107100657E+02  energy without entropy=  -0.631114042876E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1569
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7469: real time    0.7471
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0286: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time    0.9899: real time    0.9901

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.7669175E-03  (-0.7727013E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6436556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7658
  3.2311  0.6165  0.6165  0.6982  0.6982  0.9574  0.9574  3.0006  0.9122  0.9122
  1.0339  1.0339  1.1400  1.1400  1.1837  1.3978  1.3978  1.6192  1.6192  1.7164
  2.2614  2.2614  1.8267  2.0180  2.0180  2.7315  2.0612  2.2990  2.2990  2.4695
  2.4695  2.5590  2.3950  2.3950  2.4736  2.4736  2.4396

  free energy =  -0.631114769832E+02  energy without entropy=  -0.631121738930E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7314: real time    0.7314
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.9760: real time    0.9760

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.3341740E-04  (-0.1732821E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6436746 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7582
  3.2281  1.0728  1.0728  0.6189  0.6189  0.5658  0.8349  0.8349  3.0514  0.8881
  0.8881  1.3335  1.3335  1.0267  1.1323  1.1323  1.0916  1.2871  2.8240  1.8165
  1.8165  1.7129  2.2503  2.2503  1.8134  2.0107  2.0107  2.0213  2.3530  2.3530
  2.4673  2.4673  2.5461  2.5461  2.3454  2.3454  2.4257  2.4257

  free energy =  -0.631115104006E+02  energy without entropy=  -0.631122067597E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1606
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7642: real time    0.7642
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    1.0111: real time    1.0111

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1169260E-04  (-0.6623658E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6436739 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7573
  3.2365  3.0609  0.6039  0.6039  0.5081  0.9187  0.9187  1.6342  1.6342  1.1980
  1.1980  0.8678  0.8678  1.0055  1.0055  1.0158  1.1154  1.2215  1.3945  1.3945
  2.8274  1.8780  1.8780  1.9061  1.9061  1.9075  2.2658  2.2658  2.0487  2.3902
  2.3902  2.3200  2.3200  2.4766  2.4766  2.5522  2.4963  2.3957  2.4285

  free energy =  -0.631115220932E+02  energy without entropy=  -0.631122188816E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5437: real time    0.5437
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0286: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time    0.7895: real time    0.7895

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.5403758E-05  (-0.2661763E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6436741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8006
  3.2070  0.6074  0.6074  3.0667  0.8217  0.8217  0.7582  0.7582  0.8918  1.6262
  1.6262  1.2788  1.2788  1.0879  1.2592  1.2592  1.4242  2.7994  1.8269  1.8269
  1.9776  1.9776  1.9718  2.1365  2.1365  2.4460  2.4460  2.5347  2.4229  2.4229
  2.4571  2.4571  2.1542  2.3424  2.3044

  free energy =  -0.631115274970E+02  energy without entropy=  -0.631122239677E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1625: real time    0.1625
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5455: real time    0.5455
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.7904: real time    0.7904

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.2049281E-05  (-0.7767264E-08)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6436741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8034
  3.1328  3.0799  0.6466  0.6466  0.8501  0.8501  0.7144  1.5435  1.5435  0.8655
  0.8998  1.3540  1.3540  0.9955  1.0790  1.3035  1.3035  2.8851  1.4973  1.8507
  1.9623  1.9623  2.0628  2.0628  2.4384  2.4384  2.5528  2.4251  2.4251  2.4543
  2.4543  2.3065  2.3065  2.2621  2.2621  2.1497

  free energy =  -0.631115295463E+02  energy without entropy=  -0.631122258740E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1619
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5592: real time    0.5592
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0269: real time    0.0269
    --------------------------------------------
      LOOP:  cpu time    0.8056: real time    0.8056

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1170645E-05  (-0.7612419E-08)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6436746 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7973
  3.2529  0.5579  0.5579  0.8610  0.8610  1.5600  1.5600  1.4461  1.4461  0.8849
  0.9089  1.0645  1.0645  1.0641  1.0641  1.0761  3.0430  1.4373  1.4373  1.8996
  1.8996  2.8062  1.8481  2.1021  2.1021  2.3655  2.3655  2.4716  2.4716  2.1481
  2.5541  2.4437  2.4437  2.3157  2.3157  2.4007  2.4007

  free energy =  -0.631115307169E+02  energy without entropy=  -0.631122267823E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1627: real time    0.1627
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5628: real time    0.5628
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7276: real time    0.7276

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.7840376E-06  (-0.3226420E-08)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6436746 magnetization 

  free energy =  -0.631115315009E+02  energy without entropy=  -0.631122274858E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0558: real time    0.0558
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1653: real time    0.1653
    STRESS:  cpu time    0.4419: real time    0.4419
    FORCOR:  cpu time    0.1647: real time    0.1647
    FORHAR:  cpu time    0.0419: real time    0.0419
    MIXING:  cpu time    0.0266: real time    0.0266
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54463

 E6    (eV) :    -0.3746
 E8    (eV) :    -0.1701
 % E8        : 31.23
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4679.75460  4869.13932 -5628.55691   112.46748     9.18421   -12.56064
  Hartree  4702.66843  4758.42535 -4576.16261    45.60817     3.82268    -6.54702
  E(xc)    -114.84774  -114.33866  -118.70399     0.41004     0.02212    -0.03222
  Local   -9729.70503 -9958.61238  9800.17188  -150.77760   -12.02953    18.60179
  n-local   -19.06724   -18.56347   -21.35530    -0.61316     0.03571    -0.07092
  augment    -2.46997    -2.54517    -2.25994    -0.03454    -0.00575     0.00147
  Kinetic   460.23406   443.03516   537.30939    -8.41107    -0.86638     0.71418
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.34372    -0.40606    -0.00106    -0.08628     0.00755    -0.00897
  -------------------------------------------------------------------------------------
  Total     -14.39424   -14.48355    -0.17619    -1.43697     0.17061     0.09767
  in kB     -41.15675   -41.41209    -0.50377    -4.10865     0.48782     0.27928
  external pressure =      -27.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.04 kB
  total pressure  =    -24.65 kB
  Total+kin.   -38.948     -34.911      -0.091      -2.647       1.148       0.242


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -63.65616220 eV

  energy  without entropy=      -63.65685819  energy(sigma->0) =      -63.65633620
  enthalpy is  TOTEN    =       -63.65612723 eV   P V=        0.00003497

 d Force =-0.2961397E-02[-0.373E-01, 0.314E-01]  d Energy =-0.2508912E-02-0.452E-03
 d Force =-0.1740072E+01[-0.180E+01,-0.168E+01]  d Ewald  =-0.1738905E+01-0.117E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1578


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -63.656127  see above
  kinetic energy EKIN   =         1.571135
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1519.35 K)
  nose potential ES     =         0.102173
  nose kinetic   EPS    =         0.192037
  ---------------------------------------------------
  total energy   ETOTAL =       -61.790783 eV

  maximum distance moved by ions :      0.64E-02

    WAVPRE:  cpu time    0.0353: real time    0.0353
    FEWALD:  cpu time    0.0002: real time    0.0001
    ORTHCH:  cpu time    0.0369: real time    0.0369
     LOOP+:  cpu time    9.0386: real time    9.0394


--------------------------------------- Iteration    157(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1613: real time    0.1613
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6124: real time    0.6124
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8412: real time    0.8412

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2558283E-01  (-0.4933197E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6433890 magnetization 

  free energy =  -0.630859478879E+02  energy without entropy=  -0.630867467900E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1523: real time    0.1523
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7116: real time    0.7116
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0594: real time    0.0594
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.9543: real time    0.9543

 eigenvalue-minimisations  :   218
 total energy-change (2. order) : 0.2960934E-02  (-0.7459881E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6439349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7782
  0.5835  0.5835  3.2281  0.6058  1.0892  1.0892  0.6952  2.9743  2.9743  0.9090
  0.9090  1.2038  1.2038  0.8943  1.0833  1.1718  1.3380  1.3380  1.7309  1.7309
  1.5712  1.7215  1.7215  2.0755  2.0755  2.3131  2.3131  2.0199  2.0199  2.5391
  2.5391  2.5844  2.4935  2.4596  2.2314  2.2763  2.3320  2.3320  2.3943

  free energy =  -0.630829869540E+02  energy without entropy=  -0.630838140737E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1561: real time    0.1561
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7683: real time    0.7683
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    1.0125: real time    1.0125

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.8223490E-03  (-0.7938715E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6436969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8141
  0.6433  0.6433  0.7411  0.7411  0.6974  1.1714  1.1714  1.5590  1.5590  0.9143
  1.0726  1.0726  3.1737  2.9904  1.3363  1.4727  1.6419  1.6419  2.0093  2.0093
  2.6801  2.6441  2.6441  1.9346  2.0538  2.0538  2.5181  2.5181  2.4536  2.4149
  2.2519  2.2519  2.2874  2.2874  2.2369

  free energy =  -0.630838093030E+02  energy without entropy=  -0.630846418439E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1574
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7785: real time    0.7786
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0254: real time    0.0254
    --------------------------------------------
      LOOP:  cpu time    1.0222: real time    1.0222

 eigenvalue-minimisations  :   242
 total energy-change (2. order) :-0.1958894E-04  (-0.1719281E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6437038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8041
  3.1031  3.1031  1.1582  1.1582  0.6486  0.6486  0.8131  0.8131  0.7368  0.7368
  0.9805  1.1023  1.1023  1.5186  1.5186  1.3768  1.4707  1.6653  1.6653  2.8710
  2.0192  2.0192  2.7150  2.0492  2.0492  2.6498  2.2952  2.2952  2.5156  2.5156
  2.4438  2.3985  2.3985  2.0550  2.1693  2.1693

  free energy =  -0.630838288919E+02  energy without entropy=  -0.630846610237E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7505: real time    0.7505
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    0.9993: real time    0.9993

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.2268613E-05  (-0.6773941E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6437015 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8065
  0.6265  0.6265  0.6326  0.7539  0.8823  0.8823  0.9222  0.9222  1.1401  1.1401
  1.5925  1.5925  1.2881  1.2881  3.1080  3.0568  2.9398  1.4130  1.7059  1.7059
  2.0055  2.0055  1.7511  2.7233  2.6595  2.1434  2.1434  1.9837  2.3021  2.3021
  2.4908  2.4908  2.4697  2.4697  2.1148  2.3582  2.2080

  free energy =  -0.630838266233E+02  energy without entropy=  -0.630846580922E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5462: real time    0.5462
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0597: real time    0.0597
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.7937: real time    0.7937

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1193520E-04  (-0.3963611E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6437031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8022
  3.3176  0.6283  0.6283  0.9692  0.9692  0.8562  0.8562  0.7458  0.7458  0.9305
  0.9584  0.9584  1.5856  1.5856  1.4126  1.4892  1.4892  2.9244  2.9244  1.7110
  1.7110  1.9869  1.9869  1.8058  2.7214  2.7214  2.1324  2.1324  2.5898  2.4954
  2.4954  2.4078  2.4078  2.1037  2.2674  2.2674  2.3556  2.2080

  free energy =  -0.630838385585E+02  energy without entropy=  -0.630846702110E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5488: real time    0.5495
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    0.7981: real time    0.7987

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.5140282E-05  (-0.1751851E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6437035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8103
  3.2936  0.6300  0.6300  3.0897  3.0897  0.9413  0.9413  0.6604  0.7284  0.8877
  0.8877  0.9418  0.9418  1.1672  1.1672  1.1560  1.4027  1.5039  1.5039  1.8685
  1.8685  2.0001  2.0001  1.8126  2.1278  2.1278  2.6406  2.6406  2.5350  2.5350
  2.5613  2.4901  2.2899  2.2899  2.2508  2.2508  2.3104  2.3104  2.1270

  free energy =  -0.630838436988E+02  energy without entropy=  -0.630846750656E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1607
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5416: real time    0.5416
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.7907: real time    0.7907

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.2429984E-05  (-0.1020684E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6437038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8308
  3.4489  0.7391  0.7391  0.5770  0.6895  1.2067  1.2067  1.0582  1.0582  3.0687
  0.9894  1.1704  1.1704  1.2853  1.5082  1.5082  1.5324  1.5324  2.0253  2.0253
  2.2067  2.2067  1.9433  2.6837  2.6205  2.6205  2.1655  2.1955  2.1955  2.5814
  2.4583  2.4583  2.5145  2.3436  2.3436

  free energy =  -0.630838461288E+02  energy without entropy=  -0.630846774901E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1629: real time    0.1630
    SETDIJ:  cpu time    0.0038: real time    0.0038
     EDDAV:  cpu time    0.5694: real time    0.5698
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7362: real time    0.7366

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.6882051E-06  (-0.3984413E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6437038 magnetization 

  free energy =  -0.630838468170E+02  energy without entropy=  -0.630846782015E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1723: real time    0.1723
    STRESS:  cpu time    0.4512: real time    0.4515
    FORCOR:  cpu time    0.1638: real time    0.1638
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0247: real time    0.0247
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54434

 E6    (eV) :    -0.3744
 E8    (eV) :    -0.1700
 % E8        : 31.22
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4676.17113  4874.09055 -5628.73180   115.56132     8.73818   -12.13381
  Hartree  4702.28130  4759.70186 -4575.77768    48.08009     3.62852    -6.29864
  E(xc)    -114.86954  -114.35103  -118.72231     0.41605     0.02043    -0.03101
  Local   -9726.60339 -9963.91925  9800.01793  -156.22230   -11.42013    17.96560
  n-local   -19.05620   -18.55514   -21.29451    -0.47271     0.03780    -0.05972
  augment    -2.46538    -2.55388    -2.26186    -0.03770    -0.00569     0.00122
  Kinetic   460.31631   443.41901   537.21148    -9.08067    -0.77860     0.63425
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.33172    -0.40373    -0.00108    -0.08662     0.00732    -0.00887
  -------------------------------------------------------------------------------------
  Total     -15.17513   -13.18926    -0.17748    -1.84254     0.22785     0.06903
  in kB     -43.38949   -37.71140    -0.50746    -5.26829     0.65149     0.19737
  external pressure =      -27.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.97 kB
  total pressure  =    -24.23 kB
  Total+kin.   -40.837     -31.768      -0.100      -3.950       1.287       0.100


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -63.62818565 eV

  energy  without entropy=      -63.62901703  energy(sigma->0) =      -63.62839349
  enthalpy is  TOTEN    =       -63.62815067 eV   P V=        0.00003497

 d Force =-0.2823067E-01[-0.586E-01, 0.216E-02]  d Energy =-0.2797655E-01-0.254E-03
 d Force =-0.1193723E+01[-0.125E+01,-0.114E+01]  d Ewald  =-0.1192869E+01-0.854E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1565: real time    0.1565


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -63.628151  see above
  kinetic energy EKIN   =         1.523819
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1473.59 K)
  nose potential ES     =         0.106354
  nose kinetic   EPS    =         0.208840
  ---------------------------------------------------
  total energy   ETOTAL =       -61.789138 eV

  maximum distance moved by ions :      0.56E-02

    WAVPRE:  cpu time    0.0367: real time    0.0367
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    9.1129: real time    9.1145


--------------------------------------- Iteration    158(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1586
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6323: real time    0.6327
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8571: real time    0.8577

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2543262E-01  (-0.4743224E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6427171 magnetization 

  free energy =  -0.630584135132E+02  energy without entropy=  -0.630588865670E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1639: real time    0.1640
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7403: real time    0.7405
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.9863: real time    0.9865

 eigenvalue-minimisations  :   226
 total energy-change (2. order) : 0.2734308E-02  (-0.7226025E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6430712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8134
  3.5366  0.4819  0.5973  0.5973  1.2138  1.2138  0.8999  0.8999  3.1507  0.9054
  0.9449  1.2277  1.2277  1.2111  1.2954  1.2954  1.5261  1.5261  1.4860  2.8631
  1.7016  1.9392  1.9392  2.6827  2.1696  2.1696  2.1807  2.1807  2.5440  2.5440
  2.3778  2.3778  2.3106  2.3106  2.5881  2.4894  2.4894

  free energy =  -0.630556792052E+02  energy without entropy=  -0.630559912236E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1715: real time    0.1715
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7534: real time    0.7542
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    1.0144: real time    1.0154

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.6995553E-03  (-0.7026895E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6427887 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7897
  3.5374  3.1588  1.1744  1.1744  0.5664  0.5931  0.9045  0.9045  0.8732  0.8732
  0.8985  0.8985  1.2314  1.2314  1.0643  1.3912  1.3912  1.3573  1.3573  2.8539
  1.5329  1.6683  1.9906  1.9906  2.6702  2.5424  2.5424  2.1720  2.1720  2.1748
  2.1748  2.3802  2.3802  2.3014  2.3014  2.5948  2.4919  2.4919

  free energy =  -0.630563787605E+02  energy without entropy=  -0.630566859969E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1688: real time    0.1688
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7794: real time    0.7795
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0302: real time    0.0302
    --------------------------------------------
      LOOP:  cpu time    1.0349: real time    1.0350

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.3032581E-04  (-0.1738678E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6427643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7717
  3.5445  3.1760  1.0034  1.0034  0.5159  0.6010  0.6010  1.1480  1.1480  0.9156
  0.9156  0.9736  0.9736  1.1080  1.1080  1.1616  1.3266  1.3266  1.3411  1.6542
  1.6542  1.6502  1.9621  1.9621  2.8397  2.0841  2.0841  2.7506  2.2031  2.2031
  2.5398  2.5398  2.4920  2.4920  2.3046  2.3046  2.5646  2.4915  2.4265

  free energy =  -0.630564090863E+02  energy without entropy=  -0.630567164754E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1670: real time    0.1670
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7517: real time    0.7520
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0534: real time    0.0534
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    1.0034: real time    1.0038

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.4888077E-05  (-0.4100718E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6427634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8602
  3.4384  0.4698  0.6746  0.6746  0.9066  0.9066  1.3770  1.3770  0.8465  0.8465
  1.1705  1.1705  3.0901  1.3566  1.6695  1.6695  1.5237  1.5237  2.8446  2.8446
  2.0156  2.0156  2.3236  2.3236  2.7176  2.5493  2.5493  2.5447  2.2996  2.2996
  2.0039  2.4269  2.2689  2.1930  2.1930

  free energy =  -0.630564139744E+02  energy without entropy=  -0.630567221685E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1552: real time    0.1552
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5037: real time    0.5037
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6608: real time    0.6609

 eigenvalue-minimisations  :   130
 total energy-change (2. order) : 0.6319292E-06  (-0.9409086E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6427634 magnetization 

  free energy =  -0.630564133424E+02  energy without entropy=  -0.630567226656E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0536: real time    0.0536
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1632: real time    0.1632
    STRESS:  cpu time    0.4444: real time    0.4445
    FORCOR:  cpu time    0.1619: real time    0.1619
    FORHAR:  cpu time    0.0418: real time    0.0418
    MIXING:  cpu time    0.0262: real time    0.0262
    OFIELD:  cpu time    0.0001: real time    0.0001

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54422

 E6    (eV) :    -0.3743
 E8    (eV) :    -0.1699
 % E8        : 31.22
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4673.12396  4877.66730 -5628.83645   119.38590     8.16271   -11.62143
  Hartree  4701.78613  4760.61444 -4575.53500    50.66941     3.40782    -6.00785
  E(xc)    -114.86188  -114.33842  -118.71428     0.42446     0.01869    -0.02954
  Local   -9723.83386 -9967.79383  9800.05989  -162.36674   -10.68678    17.19987
  n-local   -18.98058   -18.50002   -21.17274    -0.31668     0.03938    -0.05029
  augment    -2.45696    -2.55540    -2.26044    -0.04120    -0.00550     0.00102
  Kinetic   460.19805   443.66539   536.89606    -9.85346    -0.68843     0.55988
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.31361    -0.39799    -0.00109    -0.08823     0.00719    -0.00887
  -------------------------------------------------------------------------------------
  Total     -15.95640   -12.25618    -0.18168    -2.18654     0.25509     0.04280
  in kB     -45.62333   -35.04348    -0.51948    -6.25187     0.72936     0.12236
  external pressure =      -27.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.87 kB
  total pressure  =    -24.19 kB
  Total+kin.   -42.547     -29.909      -0.128      -5.114       1.316      -0.027


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -63.60063743 eV

  energy  without entropy=      -63.60094675  energy(sigma->0) =      -63.60071476
  enthalpy is  TOTEN    =       -63.60060246 eV   P V=        0.00003497

 d Force =-0.2761670E-01[-0.503E-01,-0.490E-02]  d Energy =-0.2754822E-01-0.685E-04
 d Force =-0.4254648E+00[-0.467E+00,-0.384E+00]  d Ewald  =-0.4249263E+00-0.538E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1514: real time    0.1514


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -63.600602  see above
  kinetic energy EKIN   =         1.477340
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1428.64 K)
  nose potential ES     =         0.110707
  nose kinetic   EPS    =         0.225594
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786962 eV

  maximum distance moved by ions :      0.47E-02

    WAVPRE:  cpu time    0.0353: real time    0.0353
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0365: real time    0.0365
     LOOP+:  cpu time    6.6913: real time    6.6936


--------------------------------------- Iteration    159(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1533: real time    0.1533
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.6195: real time    0.6195
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8358: real time    0.8358

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.7975636E-02  (-0.4619491E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6411616 magnetization 

  free energy =  -0.630643896104E+02  energy without entropy=  -0.630653203256E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1540: real time    0.1540
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7436: real time    0.7436
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.9812: real time    0.9812

 eigenvalue-minimisations  :   234
 total energy-change (2. order) : 0.2898932E-02  (-0.7213677E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6413681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8296
  0.9083  3.4406  0.4440  0.5895  0.8605  0.8605  1.4052  1.4052  0.7664  0.7664
  0.9813  0.9813  1.2357  1.2357  3.1751  1.3499  1.3499  1.5527  1.7285  2.1048
  2.1048  2.3420  2.3420  2.7217  2.7217  2.5050  2.5050  2.6204  2.6204  2.5431
  2.3282  2.3282  1.9900  2.1811  2.1811  2.3273  2.1909

  free energy =  -0.630614906787E+02  energy without entropy=  -0.630635722945E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1560: real time    0.1560
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7517: real time    0.7517
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    0.9959: real time    0.9959

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.6108230E-03  (-0.6023407E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6410809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8017
  0.9541  0.0049  0.4476  0.4476  1.3506  1.3506  0.9898  0.9898  0.9115  0.9115
  0.8284  0.8104  1.2104  1.2104  3.1819  3.1819  1.4073  1.5888  1.5888  2.9220
  2.7099  2.7099  1.8318  2.1829  2.1829  2.4946  2.4946  2.5356  2.5356  2.5627
  2.5627  1.9351  2.2869  2.2869  2.1785  2.1785  2.3402  2.1661

  free energy =  -0.630621015017E+02  energy without entropy=  -0.630641996976E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1555: real time    0.1555
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8106: real time    0.8106
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    1.0514: real time    1.0514

 eigenvalue-minimisations  :   260
 total energy-change (2. order) :-0.3710517E-04  (-0.2537557E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6410379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8069
  0.7420  0.7420  0.2855  3.4118  3.2990  3.2990  0.3905  1.2551  1.2551  0.8515
  0.8515  0.8180  0.8180  1.0950  1.0950  0.9339  1.2299  1.3385  1.3385  2.8678
  1.6674  1.6674  2.7619  2.2064  2.2064  2.5395  2.5395  2.5104  2.5104  2.2474
  2.2474  2.3308  2.3308  2.1693  2.1693  1.9686  1.9686  2.3314  2.1780

  free energy =  -0.630621386069E+02  energy without entropy=  -0.630642182562E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6704: real time    0.6704
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.9162: real time    0.9162

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.5201311E-03  (-0.9055210E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6410215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8465
  0.8953  0.8953  0.2303  0.5814  0.8202  0.8202  0.9057  0.9057  0.7839  3.2289
  1.2289  1.2289  2.5388  2.5388  3.0914  1.3055  1.5530  1.8450  1.8450  2.6118
  2.6118  2.7422  2.7422  1.7492  2.5818  2.5818  2.4237  2.4237  2.0056  2.0056
  2.3949  2.1893  2.1893  2.0669  2.0669

  free energy =  -0.630626587380E+02  energy without entropy=  -0.630646486846E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1555: real time    0.1555
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6541: real time    0.6541
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.8910: real time    0.8910

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.1198826E-03  (-0.1703012E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6410970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8443
  0.5470  0.5470  3.2772  3.2772  0.7274  0.7274  0.4494  0.9199  0.9199  0.7932
  0.7932  3.0919  1.1055  1.3403  1.3403  2.3766  2.3766  2.8139  2.8139  1.5276
  1.5276  1.5056  1.6989  2.6753  2.5980  2.4328  2.4328  2.0013  2.0013  2.1680
  2.1680  2.4916  2.3521  2.3521  2.0707  2.1540

  free energy =  -0.630625388553E+02  energy without entropy=  -0.630646827301E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1538: real time    0.1538
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6918: real time    0.6918
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.9283: real time    0.9284

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.1569504E-03  (-0.9435806E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6411009 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8390
  0.8975  0.8975  0.2732  3.2370  3.2370  0.4870  0.6505  0.8965  0.8965  0.7877
  0.7877  0.8898  1.3375  1.3375  3.1685  1.3495  2.3328  2.3328  1.5143  1.6058
  1.7656  1.7656  2.8600  2.8139  1.9532  1.9532  2.1706  2.1706  2.4160  2.4160
  2.6726  2.5504  2.5504  2.4814  2.0712  2.1871  2.3273

  free energy =  -0.630626958057E+02  energy without entropy=  -0.630649452483E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7562: real time    0.7562
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9989: real time    0.9990

 eigenvalue-minimisations  :   236
 total energy-change (2. order) : 0.8993766E-04  (-0.2895164E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6411096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8424
  0.1621  0.4652  1.0717  1.0717  0.7803  0.7803  0.9044  0.9044  0.8592  1.0002
  1.0002  3.1899  3.1899  1.3054  1.3054  1.2914  2.4499  2.4499  2.8467  2.8467
  2.8152  1.6647  1.6647  1.9611  1.9611  2.6846  2.4939  2.4939  2.5676  2.5676
  2.4832  1.9521  1.9521  2.1929  2.1929  2.3113  2.0219  2.1544

  free energy =  -0.630626058681E+02  energy without entropy=  -0.630648983829E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1570
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7288: real time    0.7288
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0298: real time    0.0298
    --------------------------------------------
      LOOP:  cpu time    0.9721: real time    0.9722

 eigenvalue-minimisations  :   226
 total energy-change (2. order) : 0.8299655E-04  (-0.2118347E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6411205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8253
  0.7108  0.7108  0.4216  0.5076  0.5076  0.8943  0.8943  0.7997  0.7997  2.4661
  2.4661  3.1060  3.1060  0.8834  0.9886  1.4409  1.4409  1.3271  1.3271  2.7517
  2.7517  1.6410  1.6831  2.0493  2.0493  2.8276  2.7337  2.4874  2.4874  2.6345
  2.5495  2.5495  2.1866  2.1866  1.9496  2.0394  2.3451  2.3188  2.1660

  free energy =  -0.630625228715E+02  energy without entropy=  -0.630648675767E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1577: real time    0.1577
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6675: real time    0.6675
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    0.9098: real time    0.9098

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.1087766E-03  (-0.3522376E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6411291 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9090
  0.0733  3.0028  3.0028  1.9165  1.9165  0.6686  0.7884  0.7884  0.8979  0.8979
  3.1708  1.1341  1.1341  1.2954  1.2954  1.6234  1.6234  1.4729  2.0101  2.0101
  2.7341  2.7341  1.7809  2.7804  2.0945  2.0945  2.5308  2.5308  2.6019  2.6019
  2.4799  2.4799  2.1897  2.1897  2.2707

  free energy =  -0.630624140949E+02  energy without entropy=  -0.630647935414E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1586
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7148: real time    0.7148
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.9554: real time    0.9554

 eigenvalue-minimisations  :   220
 total energy-change (2. order) : 0.7158239E-04  (-0.2399269E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6411275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9525
  4.0637  4.0637  0.0618  0.7035  0.7035  0.6626  0.8898  0.8898  1.7702  1.7702
  0.9018  1.0704  1.0704  3.1683  1.7047  1.7047  1.4841  1.4841  2.0690  2.0690
  2.8194  2.8194  1.6366  1.6529  2.7799  2.4739  2.4739  2.0889  2.0889  2.1813
  2.6137  2.6137  2.2924  2.5123  2.5123  2.4249

  free energy =  -0.630623425125E+02  energy without entropy=  -0.630647462583E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6971: real time    0.6971
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.9396: real time    0.9396

 eigenvalue-minimisations  :   212
 total energy-change (2. order) : 0.7474638E-04  (-0.3335479E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6411398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9901
  5.5164  4.7532  0.0401  0.6463  0.6969  0.7721  0.7721  0.9312  0.9312  1.0014
  1.0931  1.0931  1.8664  1.8664  3.1518  1.6379  1.6379  1.4750  1.4750  1.6107
  2.1374  2.1374  1.7719  2.8257  2.8257  2.5134  2.5134  2.0223  2.0223  2.7650
  2.2997  2.2997  2.5912  2.5912  2.3992  2.4748  2.4748

  free energy =  -0.630622677661E+02  energy without entropy=  -0.630647073390E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(  13)  ---------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1614
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7481: real time    0.7481
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.9950: real time    0.9950

 eigenvalue-minimisations  :   234
 total energy-change (2. order) : 0.3676018E-04  (-0.2158144E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6411330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9573
  4.6941  4.6941  0.1878  0.1878  3.1892  0.6753  0.7982  0.7982  0.9019  0.9019
  0.9145  1.0114  1.1788  1.1788  1.6570  1.6570  2.9239  2.9239  1.9578  1.9578
  1.4543  2.1355  2.1355  1.7107  1.7107  1.8673  1.8673  2.0219  2.7653  2.5484
  2.5484  2.6575  2.5756  2.2983  2.4671  2.4671  2.3777  2.3777

  free energy =  -0.630622310059E+02  energy without entropy=  -0.630646967025E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(  14)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6654: real time    0.6654
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    0.9132: real time    0.9132

 eigenvalue-minimisations  :   198
 total energy-change (2. order) : 0.1443778E-04  (-0.3861653E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6411296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9884
  5.3366  5.3366  0.0360  3.3455  0.6429  0.6429  0.6595  0.8152  0.8152  0.9005
  1.0269  1.0269  1.0556  1.2246  1.2246  1.6193  1.6193  2.2850  2.2850  1.4513
  1.9601  1.9601  1.7409  1.7409  2.8744  2.7064  2.7064  2.7663  1.9616  1.9616
  2.7002  2.4433  2.4433  2.2182  2.2182  2.3663  2.3663  2.5627  2.4998

  free energy =  -0.630622165682E+02  energy without entropy=  -0.630646977920E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(  15)  ---------------------------------------


    POTLOK:  cpu time    0.1634: real time    0.1634
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5463: real time    0.5463
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0571: real time    0.0571
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.7963: real time    0.7963

 eigenvalue-minimisations  :   148
 total energy-change (2. order) : 0.5931201E-05  (-0.1090243E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6411295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0589
  9.9195  3.9231  0.0658  3.0119  2.2869  2.2869  2.8030  2.8030  2.6618  2.4388
  2.4388  2.4883  2.4256  2.4256  2.0096  2.0096  2.0640  2.0640  2.0728  1.9666
  1.9666  1.5603  1.5603  0.6118  0.6945  1.0330  1.0330  0.8031  0.9227  0.9227
  1.5539  1.3648  1.3648  1.2125  1.2925

  free energy =  -0.630622106370E+02  energy without entropy=  -0.630647005930E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(  16)  ---------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1604
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6673: real time    0.6673
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0568: real time    0.0568
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.9112: real time    0.9113

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.1191166E-04  (-0.9949909E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6411380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9882
  7.4184  4.5338  0.0966  3.1044  0.4437  2.3542  2.3542  2.7986  2.7986  2.0540
  2.0540  2.6747  2.4148  2.4148  2.4612  2.4612  2.3494  2.0445  2.0445  2.1458
  2.0408  2.0408  0.8919  0.8919  0.7421  0.7421  1.6045  1.6045  0.9024  1.0765
  1.0765  1.3072  1.3072  1.3057  1.5803  1.4393

  free energy =  -0.630621987253E+02  energy without entropy=  -0.630647132598E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(  17)  ---------------------------------------


    POTLOK:  cpu time    0.1636: real time    0.1636
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7528: real time    0.7528
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0567: real time    0.0567
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    1.0011: real time    1.0011

 eigenvalue-minimisations  :   234
 total energy-change (2. order) : 0.3931999E-05  (-0.6397433E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6411355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9727
  7.4100  4.6163  0.1018  3.0890  0.5047  0.9019  0.9019  0.7165  0.7165  2.3732
  2.3732  2.1264  2.1264  0.9018  0.9400  0.9400  1.4978  1.4978  1.2850  1.2850
  1.2142  2.8145  1.8809  1.8809  2.6827  2.6827  2.4224  2.4224  2.4596  2.4596
  2.3370  2.1551  2.0746  2.0746  1.5119  1.8059  1.8059

  free energy =  -0.630621947933E+02  energy without entropy=  -0.630647235015E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(  18)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5785: real time    0.5785
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7404: real time    0.7404

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.5713700E-06  (-0.5362928E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6411355 magnetization 

  free energy =  -0.630621942219E+02  energy without entropy=  -0.630647288775E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1656: real time    0.1656
    STRESS:  cpu time    0.4430: real time    0.4430
    FORCOR:  cpu time    0.1640: real time    0.1640
    FORHAR:  cpu time    0.0431: real time    0.0431
    MIXING:  cpu time    0.0271: real time    0.0271
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54441

 E6    (eV) :    -0.3745
 E8    (eV) :    -0.1699
 % E8        : 31.21
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4670.87710  4879.41954 -5628.88321   123.86888     7.46338   -10.99860
  Hartree  4700.82690  4760.77692 -4575.05641    53.30241     3.15590    -5.67544
  E(xc)    -114.81742  -114.29279  -118.66911     0.43536     0.01683    -0.02779
  Local   -9720.98433 -9969.35714  9799.51448  -169.06493    -9.82114    16.29144
  n-local   -18.77589   -18.40492   -21.16539    -0.15180     0.04108    -0.04247
  augment    -2.44774    -2.55001    -2.25226    -0.04562    -0.00506     0.00070
  Kinetic   459.35341   443.55333   536.94102   -10.77418    -0.60453     0.48366
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.28763    -0.38863    -0.00110    -0.09119     0.00713    -0.00897
  -------------------------------------------------------------------------------------
  Total     -16.87326   -11.86134    -0.18963    -2.52108     0.25360     0.02253
  in kB     -48.24486   -33.91455    -0.54221    -7.20839     0.72510     0.06443
  external pressure =      -27.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.80 kB
  total pressure  =    -24.77 kB
  Total+kin.   -44.418     -29.713      -0.174      -6.298       1.247      -0.125


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -63.60660306 eV

  energy  without entropy=      -63.60913771  energy(sigma->0) =      -63.60723672
  enthalpy is  TOTEN    =       -63.60656808 eV   P V=        0.00003497

 d Force = 0.4986959E-02[-0.108E-01, 0.208E-01]  d Energy = 0.5965627E-02-0.979E-03
 d Force = 0.5409818E+00[ 0.507E+00, 0.575E+00]  d Ewald  = 0.5413945E+00-0.413E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1644: real time    0.1644


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -63.606568  see above
  kinetic energy EKIN   =         1.462748
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1414.53 K)
  nose potential ES     =         0.115225
  nose kinetic   EPS    =         0.242460
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786134 eV

  maximum distance moved by ions :      0.43E-02

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0365: real time    0.0365
     LOOP+:  cpu time   17.8899: real time   17.8901


--------------------------------------- Iteration    160(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1625: real time    0.1626
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6117: real time    0.6119
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0571: real time    0.0571
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8398: real time    0.8401

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.6777361E-01  (-0.4684994E+00)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6382043 magnetization 

  free energy =  -0.631299684023E+02  energy without entropy=  -0.631372187732E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1712: real time    0.1716
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7677: real time    0.7678
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0558: real time    0.0559
    MIXING:  cpu time    0.0330: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time    1.0299: real time    1.0303

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.5179048E-03  (-0.8641858E-02)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6380725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9804
  8.0968  5.3349  0.0841  3.1172  0.6329  0.6329  0.8233  0.8233  0.8883  0.8883
  2.2948  2.2948  2.9333  0.7747  0.8631  0.9650  1.0639  1.3125  1.3125  1.4197
  1.4197  1.9092  1.9092  2.2084  2.2084  2.6633  2.6633  2.5329  2.4282  2.4282
  2.3043  2.3043  2.4349  2.3081  2.1865  1.3992  1.8306  1.8306  1.7094

  free energy =  -0.631304863071E+02  energy without entropy=  -0.631384097148E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1571
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7224: real time    0.7225
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0282: real time    0.0283
    --------------------------------------------
      LOOP:  cpu time    0.9678: real time    0.9681

 eigenvalue-minimisations  :   212
 total energy-change (2. order) : 0.8945000E-03  (-0.5744702E-03)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6376989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0033
  8.3644  4.3768  0.0905  3.0144  3.0144  1.9771  1.9771  2.6530  2.6530  2.4871
  2.4871  2.5558  2.5558  2.5154  2.3976  2.1804  2.1804  2.2417  0.6168  0.8982
  0.8982  0.9008  0.9008  0.8173  0.8898  0.8898  1.4498  1.4498  1.8374  1.7038
  1.7038  1.6725  1.1165  1.4030  1.2451

  free energy =  -0.631295918071E+02  energy without entropy=  -0.631369703002E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1894: real time    0.1895
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7441: real time    0.7441
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0568: real time    0.0568
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    1.0199: real time    1.0200

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.8368388E-06  (-0.6830935E-04)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6377188 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9545
  5.7993  5.7993  0.1003  3.0317  3.0317  0.6160  0.8815  0.8815  0.7843  0.9448
  0.9448  0.8923  0.8923  2.0242  2.0242  1.0648  1.4601  1.4601  1.2677  1.2677
  1.4764  1.4764  1.6702  2.0511  2.0511  1.9617  1.9617  2.5108  2.5108  2.6082
  2.6082  2.5853  2.5853  2.4215  2.3566  2.3566

  free energy =  -0.631295926439E+02  energy without entropy=  -0.631371028287E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1869: real time    0.1869
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.7880: real time    0.7880
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0692: real time    0.0692
    MIXING:  cpu time    0.0552: real time    0.0552
    --------------------------------------------
      LOOP:  cpu time    1.1021: real time    1.1021

 eigenvalue-minimisations  :   240
 total energy-change (2. order) : 0.1346007E-03  (-0.5328612E-04)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6376732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9467
  5.7538  5.7538  0.0998  3.0241  3.0241  0.5762  0.9017  0.9017  0.7914  0.8077
  0.9519  0.9519  0.9923  0.9923  1.1558  1.1558  1.9553  1.9553  1.2937  1.5113
  1.5113  1.5709  1.5709  2.6333  2.6333  2.5031  2.5031  2.5851  2.5851  2.2292
  2.2292  2.4681  2.3706  2.3706  2.0334  1.8406  1.8406

  free energy =  -0.631294580432E+02  energy without entropy=  -0.631368251949E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1662: real time    0.1662
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.7233: real time    0.7233
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0594: real time    0.0594
    MIXING:  cpu time    0.0284: real time    0.0284
    --------------------------------------------
      LOOP:  cpu time    0.9796: real time    0.9796

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.3483070E-04  (-0.7030425E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6377304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9291
  6.2904  4.8378  0.1011  3.0594  3.0594  0.5513  0.8826  0.8826  0.9412  0.9412
  0.8002  0.8567  0.8567  1.1385  1.1385  1.0771  1.2338  1.2338  1.5113  1.5113
  2.0445  2.0445  1.6309  1.6309  2.6502  2.6502  2.4949  2.4949  2.5824  2.5824
  1.9612  1.9612  2.1907  2.1907  2.0756  2.4774  2.3686  2.3686

  free energy =  -0.631294928739E+02  energy without entropy=  -0.631369268008E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1784: real time    0.1784
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.6966: real time    0.6966
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0658: real time    0.0659
    MIXING:  cpu time    0.0293: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    0.9724: real time    0.9724

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.1986025E-04  (-0.8086550E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6377355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9266
  6.9554  4.0618  0.1014  3.1615  3.1615  0.5649  0.6669  0.8958  0.8958  0.7900
  0.8938  0.8938  0.9214  0.9214  1.1070  1.1070  1.2710  1.2710  2.0590  2.0590
  1.7957  1.7957  2.2328  2.2328  2.6395  2.6395  2.4318  2.4318  2.5852  2.5852
  2.4622  2.4622  2.3058  2.3058  1.3627  1.5535  1.9882  1.8695  1.6998

  free energy =  -0.631295127342E+02  energy without entropy=  -0.631369298522E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5577: real time    0.5577
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0313: real time    0.0313
    --------------------------------------------
      LOOP:  cpu time    0.8081: real time    0.8082

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.8718738E-05  (-0.6948779E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6377339 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0129
  9.3472  0.0964  3.4349  2.9428  2.9428  0.6767  0.6767  0.9144  0.9144  1.0794
  1.0794  0.9101  0.9101  0.9892  1.4585  1.4585  1.3004  1.3004  2.0888  2.0888
  1.8849  1.8849  2.7019  2.7019  2.2175  2.2175  1.8382  1.9548  2.0309  2.0309
  2.5507  2.5507  2.4143  2.4143  2.4466

  free energy =  -0.631295214529E+02  energy without entropy=  -0.631369390135E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1601
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7028: real time    0.7028
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.9470: real time    0.9470

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.7045369E-05  (-0.3980655E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6377272 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9886
  8.7774  3.4561  0.0974  3.0545  3.0545  0.6503  0.6503  1.2202  1.2202  0.8171
  0.8171  1.1127  1.1127  0.9216  0.9216  0.9494  1.5324  1.5324  1.3961  2.0790
  2.0790  1.9559  1.9559  2.6924  2.6924  2.2234  2.2234  1.8662  1.9267  2.0782
  2.0782  2.5411  2.5411  2.4512  2.4512  2.4605

  free energy =  -0.631295284983E+02  energy without entropy=  -0.631369301402E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1613: real time    0.1613
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5525: real time    0.5525
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0577: real time    0.0577
    MIXING:  cpu time    0.0271: real time    0.0271
    --------------------------------------------
      LOOP:  cpu time    0.8007: real time    0.8007

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.2471758E-05  (-0.7739906E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6377295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9759
  8.7637  0.0981  3.4678  3.1354  3.1354  0.6610  0.6610  0.6694  0.8351  0.8351
  0.9151  0.9151  1.1088  1.1088  1.4273  1.4273  1.0450  1.3446  1.3446  1.8596
  1.8596  2.0800  2.0800  2.6664  2.6664  2.2317  2.2317  2.5682  2.5682  2.4432
  2.4432  2.4132  2.4132  1.7666  2.0021  2.0021  1.9130

  free energy =  -0.631295309701E+02  energy without entropy=  -0.631369384334E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1772: real time    0.1772
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5743: real time    0.5749
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0283: real time    0.0283
    --------------------------------------------
      LOOP:  cpu time    0.8385: real time    0.8392

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1140549E-05  (-0.2893021E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6377298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9651
  8.8880  3.6470  0.1010  3.2342  0.7238  0.7238  0.8949  0.8949  0.7262  0.8537
  0.8537  1.0867  1.0867  0.9464  0.9464  1.4921  1.4921  1.3803  1.3803  1.8593
  1.8593  2.0602  2.0602  2.7517  2.6822  2.6822  1.9517  1.9517  1.9502  2.3531
  2.3531  2.0976  2.5526  2.5526  2.3720  2.3720  2.4303  2.4303

  free energy =  -0.631295321106E+02  energy without entropy=  -0.631369403719E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1621: real time    0.1621
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5604: real time    0.5606
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7245: real time    0.7247

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.4754215E-06  (-0.1715796E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6377298 magnetization 

  free energy =  -0.631295325860E+02  energy without entropy=  -0.631369405138E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1631: real time    0.1631
    STRESS:  cpu time    0.4397: real time    0.4397
    FORCOR:  cpu time    0.1704: real time    0.1704
    FORHAR:  cpu time    0.0444: real time    0.0445
    MIXING:  cpu time    0.0284: real time    0.0284
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54502

 E6    (eV) :    -0.3749
 E8    (eV) :    -0.1701
 % E8        : 31.21
    FORVDW:  cpu time    0.0050: real time    0.0050

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4669.64115  4879.04023 -5628.88736   128.84295     6.66241   -10.25300
  Hartree  4700.63896  4760.88656 -4575.68407    55.72043     2.88381    -5.29058
  E(xc)    -114.73671  -114.22123  -118.59958     0.44801     0.01522    -0.02555
  Local   -9720.43965 -9969.57833  9801.16719  -175.74233    -8.88438    15.20053
  n-local   -18.64407   -18.30740   -20.74428     0.04078     0.03588    -0.03953
  augment    -2.42578    -2.52831    -2.24638    -0.05136    -0.00415     0.00053
  Kinetic   459.05031   443.66879   535.41315   -11.65752    -0.49584     0.42850
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25500    -0.37690    -0.00111    -0.09433     0.00708    -0.00904
  -------------------------------------------------------------------------------------
  Total     -17.78844   -12.03425    -0.20008    -2.49336     0.22002     0.01184
  in kB     -50.86160   -34.40893    -0.57209    -7.12914     0.62910     0.03387
  external pressure =      -28.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.82 kB
  total pressure  =    -25.80 kB
  Total+kin.   -46.040     -31.116      -0.232      -6.516       1.081      -0.180


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -63.67455476 eV

  energy  without entropy=      -63.68196268  energy(sigma->0) =      -63.67640674
  enthalpy is  TOTEN    =       -63.67451978 eV   P V=        0.00003497

 d Force = 0.6988325E-01[ 0.652E-01, 0.746E-01]  d Energy = 0.6795170E-01 0.193E-02
 d Force = 0.1618779E+01[ 0.158E+01, 0.166E+01]  d Ewald  = 0.1619399E+01-0.620E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1627: real time    0.1627


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -63.674520  see above
  kinetic energy EKIN   =         1.511627
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1461.80 K)
  nose potential ES     =         0.119907
  nose kinetic   EPS    =         0.260092
  ---------------------------------------------------
  total energy   ETOTAL =       -61.782894 eV

  maximum distance moved by ions :      0.48E-02


 mean value of Nose-termostat <S>:     0.169 mean value of <T> :  1457.748
 mean temperature <T/S>/<1/S>  :  1455.815

    WAVPRE:  cpu time    0.0366: real time    0.0366
    FEWALD:  cpu time    0.0009: real time    0.0009
    ORTHCH:  cpu time    0.0412: real time    0.0412
     LOOP+:  cpu time   12.1942: real time   12.1963


--------------------------------------- Iteration    161(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1677: real time    0.1677
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6273: real time    0.6273
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8596: real time    0.8596

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1526572E+00  (-0.5078465E+00)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6346036 magnetization 

  free energy =  -0.632821893087E+02  energy without entropy=  -0.632835783800E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1539: real time    0.1539
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7180: real time    0.7180
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0536: real time    0.0536
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.9551: real time    0.9551

 eigenvalue-minimisations  :   220
 total energy-change (2. order) : 0.1666337E-02  (-0.8801130E-02)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6343037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9119
  7.0792  3.4062  0.1477  3.2111  2.8996  0.9913  0.9913  0.6931  0.8066  0.8066
  0.9630  0.9630  1.7228  1.7228  1.0193  1.1010  1.1010  1.4196  1.4196  1.3394
  2.5954  2.5954  2.5875  1.5780  2.2566  2.2566  2.4094  2.3158  2.3158  2.0630
  2.0630  1.9427  1.9427  2.0957  2.0957

  free energy =  -0.632805229717E+02  energy without entropy=  -0.632818819420E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6984: real time    0.6984
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    0.9438: real time    0.9438

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.8990874E-03  (-0.5672663E-03)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6342323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8835
  7.0726  0.1569  3.4577  3.2068  0.8358  0.8358  0.6411  0.6449  1.0758  1.0758
  0.8111  0.9635  0.9635  1.0672  1.1942  1.3885  1.3885  1.8117  1.8117  2.8904
  1.5220  1.5220  2.5707  2.5707  2.5958  2.1001  2.1001  1.9432  1.9432  2.4170
  2.1974  2.1974  2.3141  2.3141  2.1022  2.1022

  free energy =  -0.632814220591E+02  energy without entropy=  -0.632827983817E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1652: real time    0.1653
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8264: real time    0.8264
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0270: real time    0.0270
    --------------------------------------------
      LOOP:  cpu time    1.0764: real time    1.0766

 eigenvalue-minimisations  :   258
 total energy-change (2. order) : 0.1029742E-03  (-0.3206219E-04)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6342013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8936
  7.2645  3.5066  0.1553  3.1953  2.9592  0.8853  0.8853  0.7153  0.7792  0.7792
  1.2049  1.2049  0.8891  0.8891  1.3821  1.3821  1.0095  1.1189  1.2305  1.7527
  1.7527  1.6409  1.6409  2.5925  2.5925  1.8519  1.8519  2.5868  2.4311  2.4311
  1.8953  2.1041  2.1041  2.2887  2.2887  2.4114  2.4114

  free energy =  -0.632813190849E+02  energy without entropy=  -0.632826935631E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1568: real time    0.1568
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7215: real time    0.7215
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.9640: real time    0.9640

 eigenvalue-minimisations  :   212
 total energy-change (2. order) : 0.1689010E-03  (-0.2755675E-04)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6342204 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8909
  7.5366  3.5043  0.1543  3.2171  2.9635  0.9251  0.9251  0.7266  0.7266  0.7779
  0.7779  0.9776  0.9776  0.9723  1.1925  1.1925  1.3884  1.3884  1.2062  1.2062
  1.7565  1.7565  1.8242  1.8242  2.5669  2.5669  1.8882  1.8882  1.8827  2.1298
  2.1298  2.2483  2.2483  2.4930  2.4930  2.5356  2.4477  2.4392

  free energy =  -0.632811501839E+02  energy without entropy=  -0.632825119325E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1574
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7430: real time    0.7430
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0331: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time    0.9921: real time    0.9922

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.1113080E-03  (-0.1838387E-04)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6342069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8325
  4.4997  4.4997  0.1963  3.2153  3.0748  0.7102  0.7102  0.9887  0.9887  0.8520
  0.8520  0.7616  0.7616  1.5019  1.5019  1.0507  1.0507  1.0931  1.2230  1.2230
  1.4560  1.8835  1.8835  1.7729  1.7729  1.6074  2.6107  2.5506  2.5506  2.4431
  2.4431  2.1685  2.1685  1.8942  2.4401  2.4401  2.2573  2.2573  2.1110

  free energy =  -0.632812614919E+02  energy without entropy=  -0.632826150487E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1610
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6841: real time    0.6841
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0788: real time    0.0788
    MIXING:  cpu time    0.0273: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.9529: real time    0.9533

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.2393966E-04  (-0.5158805E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6341626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8287
  4.4663  3.7041  0.3285  0.9128  0.9128  0.7187  0.7187  0.8959  0.8959  1.2866
  1.2866  1.0066  1.1243  1.1243  1.8037  1.8037  1.6164  1.6164  1.2516  2.8395
  2.8395  1.4656  1.9142  2.0774  2.0774  2.0250  2.0250  2.4707  2.4707  2.4895
  2.4785  2.4036  2.4036  2.3149  2.2368

  free energy =  -0.632812854316E+02  energy without entropy=  -0.632826396634E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7226: real time    0.7231
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.9658: real time    0.9662

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.2135451E-05  (-0.1564767E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6341707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8098
  4.6244  3.5719  0.5874  0.5874  0.6666  0.6666  0.8454  0.8454  0.9399  0.9399
  1.2808  1.2808  1.0145  1.0865  1.0865  1.7317  1.7317  1.3013  1.4772  2.6618
  2.6618  2.6890  2.6890  1.8569  1.8569  1.8632  1.9144  2.0674  2.0674  2.3208
  2.3208  2.4649  2.4349  2.4349  2.2370  2.3455

  free energy =  -0.632812832961E+02  energy without entropy=  -0.632826391602E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5703: real time    0.5704
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0578: real time    0.0578
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    0.8159: real time    0.8160

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.8496201E-05  (-0.6665952E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6341739 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8358
  5.6615  3.5235  0.4375  0.6618  0.6618  0.9159  0.9159  1.2586  1.2586  1.7125
  1.7125  0.8953  0.8953  0.8998  0.9908  0.9908  1.2026  1.2026  2.9394  1.3431
  1.5163  1.6937  1.6937  2.7501  2.4868  2.4868  2.0199  2.0199  2.1337  2.1337
  2.5922  2.2426  2.2426  2.5291  2.4255  2.4255  2.4543

  free energy =  -0.632812917923E+02  energy without entropy=  -0.632826481558E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6863: real time    0.6866
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.9353: real time    0.9356

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.1009409E-04  (-0.2586304E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6341762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8304
  5.7216  3.5147  0.3085  0.7343  0.7343  1.2128  1.2128  0.9264  0.9264  0.8831
  0.8831  0.8350  0.8350  1.0532  1.1432  1.1432  1.7001  1.7001  1.4141  1.5911
  1.5911  1.6839  2.7471  2.7471  2.0271  2.0271  2.6711  2.2838  2.2838  2.6254
  2.4930  2.4686  2.4686  2.4092  1.9993  2.1704  2.1704  2.2133

  free energy =  -0.632813018864E+02  energy without entropy=  -0.632826580357E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5306: real time    0.5310
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0341: real time    0.0341
    --------------------------------------------
      LOOP:  cpu time    0.7831: real time    0.7835

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1380012E-05  (-0.2029719E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6341745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8201
  5.2854  3.5496  0.2943  1.2142  1.2142  0.9286  0.9286  0.8453  0.8453  0.8143
  0.8143  0.8333  0.8333  1.1108  1.1108  1.0682  1.5750  1.5750  1.2230  2.8690
  1.5806  1.5806  1.6535  1.8385  1.8385  2.7873  2.7212  2.4469  2.4469  2.5778
  2.5270  2.4459  2.4459  2.4435  1.9721  2.1171  2.1171  2.2559  2.2559

  free energy =  -0.632813032664E+02  energy without entropy=  -0.632826591623E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5556: real time    0.5560
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7160: real time    0.7164

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.9877222E-06  (-0.1173586E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6341745 magnetization 

  free energy =  -0.632813042541E+02  energy without entropy=  -0.632826600490E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1617: real time    0.1617
    STRESS:  cpu time    0.4430: real time    0.4432
    FORCOR:  cpu time    0.1730: real time    0.1730
    FORHAR:  cpu time    0.0429: real time    0.0430
    MIXING:  cpu time    0.0267: real time    0.0267
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54610

 E6    (eV) :    -0.3757
 E8    (eV) :    -0.1704
 % E8        : 31.20
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4669.60405  4876.37246 -5628.86611   134.00014     5.79059    -9.38830
  Hartree  4699.70298  4759.78036 -4575.64330    57.97381     2.57766    -4.86869
  E(xc)    -114.61456  -114.11172  -118.48489     0.46280     0.01345    -0.02309
  Local   -9719.61608 -9966.43694  9801.34078  -182.38202    -7.83351    13.96892
  n-local   -18.32249   -18.19968   -20.65936     0.21853     0.03300    -0.03812
  augment    -2.40687    -2.50152    -2.23078    -0.05714    -0.00341     0.00026
  Kinetic   457.40224   443.25545   534.94960   -12.66534    -0.40956     0.36642
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.22352    -0.36635    -0.00114    -0.09394     0.00684    -0.00875
  -------------------------------------------------------------------------------------
  Total     -19.09190   -12.82559    -0.21285    -2.54315     0.17505     0.00863
  in kB     -54.58852   -36.67158    -0.60858    -7.27150     0.50051     0.02468
  external pressure =      -30.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.99 kB
  total pressure  =    -27.63 kB
  Total+kin.   -48.454     -34.144      -0.300      -7.021       0.889      -0.201


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -63.82740921 eV

  energy  without entropy=      -63.82876500  energy(sigma->0) =      -63.82774816
  enthalpy is  TOTEN    =       -63.82737423 eV   P V=        0.00003497

 d Force = 0.1521752E+00[ 0.143E+00, 0.162E+00]  d Energy = 0.1528545E+00-0.679E-03
 d Force = 0.2682381E+01[ 0.262E+01, 0.274E+01]  d Ewald  = 0.2683613E+01-0.123E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -63.827374  see above
  kinetic energy EKIN   =         1.639094
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1585.07 K)
  nose potential ES     =         0.124760
  nose kinetic   EPS    =         0.279776
  ---------------------------------------------------
  total energy   ETOTAL =       -61.783744 eV

  maximum distance moved by ions :      0.59E-02

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0374: real time    0.0375
     LOOP+:  cpu time   12.1161: real time   12.1188


--------------------------------------- Iteration    162(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6264: real time    0.6265
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8507: real time    0.8508

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2254859E+00  (-0.5769384E+00)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6301736 magnetization 

  free energy =  -0.635067891399E+02  energy without entropy=  -0.635078569201E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1577
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7398: real time    0.7398
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0246: real time    0.0246
    --------------------------------------------
      LOOP:  cpu time    0.9809: real time    0.9812

 eigenvalue-minimisations  :   226
 total energy-change (2. order) : 0.3688901E-03  (-0.1042133E-01)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6297999 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7818
  3.4041  0.5164  0.8257  0.8257  0.8176  1.0624  1.0624  0.8756  0.9455  1.1709
  1.1709  1.0488  1.0488  1.4408  1.4408  1.4865  1.4865  2.8355  2.8355  1.8636
  1.8636  1.8287  1.8287  2.3778  2.3778  2.6336  2.6336  1.8975  2.3754  2.3754
  2.4766  2.4766  2.0668  2.1555  2.3705  2.2445

  free energy =  -0.635064202498E+02  energy without entropy=  -0.635074675861E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1630: real time    0.1631
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6939: real time    0.6947
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.9415: real time    0.9423

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.9903098E-03  (-0.7196265E-03)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6297449 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7679
  3.3966  0.5124  0.8059  0.8059  1.0848  1.0848  0.9784  0.9784  0.9951  0.9951
  0.8663  0.8663  0.9236  1.0908  1.3879  1.3879  1.7946  1.7946  2.8487  2.8487
  1.7287  1.7287  2.4009  2.4009  1.8892  1.8892  2.0514  2.0514  2.6086  2.6086
  2.4814  2.4814  2.4943  2.4943  2.1722  2.1722  2.3111

  free energy =  -0.635074105596E+02  energy without entropy=  -0.635084531018E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1576
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8311: real time    0.8315
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0569: real time    0.0569
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.0753: real time    1.0758

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1051680E-03  (-0.2790264E-04)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6297150 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7650
  3.3680  0.5148  0.7696  0.7696  1.1064  1.1064  0.7890  0.9602  0.9602  1.0316
  1.0316  0.8967  0.9767  1.0063  1.3370  1.3370  2.8475  2.8475  1.4489  1.8939
  1.8939  1.7303  1.7303  2.3957  2.3957  2.6361  2.6361  2.4650  2.4650  2.4766
  2.4766  2.3211  2.1066  2.1066  1.9982  1.9982  2.1198  2.1198

  free energy =  -0.635075157276E+02  energy without entropy=  -0.635085590434E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1557: real time    0.1557
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7748: real time    0.7748
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0294: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time    1.0183: real time    1.0183

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.4223482E-04  (-0.1818841E-05)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6297013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7683
  3.3615  0.5096  0.7519  0.7519  1.1782  1.1782  0.7437  0.9715  0.9715  0.8854
  0.9418  0.9975  0.9975  1.0888  1.0888  2.8406  2.8406  1.4544  1.4544  1.8654
  1.8654  1.5304  1.7325  1.7325  2.4167  2.4167  2.6544  2.6544  2.0799  2.0799
  1.9661  2.4817  2.4817  2.5154  2.4343  2.4343  2.1459  2.1459  2.3233

  free energy =  -0.635075579624E+02  energy without entropy=  -0.635086018503E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1545: real time    0.1545
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7786: real time    0.7786
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0574: real time    0.0574
    MIXING:  cpu time    0.0275: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0199: real time    1.0200

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.2043649E-04  (-0.7843042E-06)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6296956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8057
  3.1971  0.5345  0.7553  0.7553  1.1844  1.1844  0.8972  0.9591  0.9591  1.0547
  1.0547  1.1417  1.2843  1.5350  1.5350  2.8566  2.8566  1.8464  1.8464  2.3416
  2.3416  2.6900  2.4917  2.4917  2.5385  2.5385  1.7538  1.7538  1.8832  1.8832
  2.2715  2.2715  2.3391  2.1305  2.0409

  free energy =  -0.635075783989E+02  energy without entropy=  -0.635086221607E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1559: real time    0.1559
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5465: real time    0.5468
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0254: real time    0.0254
    --------------------------------------------
      LOOP:  cpu time    0.7878: real time    0.7881

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2480605E-05  (-0.8870708E-07)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6296972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8085
  3.3049  0.5251  1.0595  1.0595  0.7882  0.7882  0.7893  0.9887  0.9887  0.9993
  1.0911  1.0911  1.5034  1.5034  2.8765  2.8765  1.4416  1.4416  1.8662  1.8662
  2.6989  1.7346  2.2638  2.2638  2.3779  2.3779  2.5560  2.5311  2.4263  2.4263
  2.3369  1.9071  2.0553  2.0553  2.1287  2.1184

  free energy =  -0.635075808795E+02  energy without entropy=  -0.635086244606E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5462: real time    0.5463
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0579: real time    0.0579
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.7917: real time    0.7917

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.6557596E-05  (-0.5276729E-07)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6296983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8191
  3.4826  0.5246  0.7555  0.7555  1.1541  1.1541  0.9194  0.9194  0.8585  1.0030
  1.0930  1.0930  2.8930  2.8930  1.5750  1.5750  1.3495  1.3495  1.4308  1.8798
  1.8798  2.2703  2.2703  2.6594  2.6594  2.3843  2.3843  2.5262  2.4250  2.4250
  2.4395  2.2647  2.0596  2.0596  1.9067  2.0294  2.0029

  free energy =  -0.635075874371E+02  energy without entropy=  -0.635086309699E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5550: real time    0.5550
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0285: real time    0.0285
    --------------------------------------------
      LOOP:  cpu time    0.8034: real time    0.8034

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.2932710E-05  (-0.1663656E-07)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6296991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8193
  3.4698  0.5171  0.7660  0.7660  1.1050  1.1050  0.9761  0.9761  0.8358  0.9379
  0.9379  1.0798  1.0798  2.9973  1.5620  1.5620  1.4278  1.4278  1.8746  1.8746
  2.8230  2.3117  2.3117  2.7284  2.4627  2.4627  1.8293  1.9160  2.0591  2.0591
  2.5418  2.5418  2.4201  2.4201  2.4501  2.2942  2.1441  2.0787

  free energy =  -0.635075903698E+02  energy without entropy=  -0.635086339694E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5718: real time    0.5718
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.8195: real time    0.8195

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1132779E-05  (-0.6115768E-08)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6296995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8179
  3.4755  0.5513  1.0948  1.0948  0.7438  0.7438  1.0049  1.0049  0.8179  0.9929
  0.9929  0.8844  0.9487  2.9729  1.3158  1.3158  1.5751  1.5751  1.8150  1.8150
  2.8037  2.3258  2.3258  2.6825  2.4713  2.4713  2.5507  2.5507  1.8086  1.9869
  1.9869  2.5237  2.3927  2.3927  2.0949  2.0949  2.2049  2.1125  2.3811

  free energy =  -0.635075915026E+02  energy without entropy=  -0.635086350587E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5486: real time    0.5561
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.7974: real time    0.8049

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1951198E-05  (-0.3706433E-08)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6296995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8663
  0.6491  1.0559  1.0559  0.8660  0.8660  0.8677  0.9497  1.0070  1.0070  3.1903
  1.3952  1.3952  1.3994  1.3994  3.0890  1.6156  1.6156  2.9200  1.7153  2.0699
  2.0699  2.4754  2.4754  1.9468  1.9468  2.6803  2.6803  2.1041  2.2837  2.2837
  2.3897  2.3897  2.5472  2.4288  2.4889

  free energy =  -0.635075934538E+02  energy without entropy=  -0.635086369687E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5558: real time    0.5558
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0621: real time    0.0621
    MIXING:  cpu time    0.0246: real time    0.0246
    --------------------------------------------
      LOOP:  cpu time    0.8031: real time    0.8031

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1031525E-05  (-0.1574617E-08)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6296995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9014
  4.2124  3.1313  3.1313  0.6518  1.0635  1.0635  0.8411  0.8411  0.8761  0.9724
  0.9724  0.9845  1.5264  1.5264  1.2334  1.2334  2.4925  2.4925  2.7328  2.7328
  1.6165  1.6165  2.5709  2.5029  2.5029  2.2236  2.2236  2.4130  2.3416  2.3416
  2.1143  2.1143  1.8417  1.8417  1.6585  1.8146

  free energy =  -0.635075944853E+02  energy without entropy=  -0.635086380280E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(  13)  ---------------------------------------


    POTLOK:  cpu time    0.1541: real time    0.1541
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5624: real time    0.5624
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7185: real time    0.7186

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.3755072E-06  (-0.9743380E-09)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6296995 magnetization 

  free energy =  -0.635075948608E+02  energy without entropy=  -0.635086384121E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0719: real time    0.0724
    FORLOC:  cpu time    0.0143: real time    0.0143
    FORNL :  cpu time    0.1902: real time    0.1903
    STRESS:  cpu time    0.4638: real time    0.4639
    FORCOR:  cpu time    0.1712: real time    0.1714
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0254: real time    0.0254
    OFIELD:  cpu time    0.0001: real time    0.0001

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54741

 E6    (eV) :    -0.3766
 E8    (eV) :    -0.1708
 % E8        : 31.20
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4670.87059  4871.50424 -5628.83633   138.92260     4.88611    -8.42141
  Hartree  4699.17930  4758.20851 -4576.08144    59.86146     2.24932    -4.41358
  E(xc)    -114.46066  -113.97942  -118.34508     0.47817     0.01179    -0.02038
  Local   -9720.66792 -9961.18073  9802.48613  -188.30237    -6.73509    12.62002
  n-local   -18.01487   -18.11449   -20.42602     0.40469     0.02697    -0.03457
  augment    -2.38089    -2.46475    -2.21486    -0.06326    -0.00257    -0.00017
  Kinetic   455.65535   442.89833   533.81237   -13.64931    -0.32279     0.29024
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.20778    -0.36185    -0.00118    -0.08446     0.00624    -0.00765
  -------------------------------------------------------------------------------------
  Total     -20.64451   -14.10780    -0.22405    -2.43247     0.11996     0.01250
  in kB     -59.02783   -40.33774    -0.64060    -6.95505     0.34300     0.03575
  external pressure =      -33.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.30 kB
  total pressure  =    -30.03 kB
  Total+kin.   -51.370     -38.362      -0.363      -7.146       0.683      -0.186


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -64.05500504 eV

  energy  without entropy=      -64.05604859  energy(sigma->0) =      -64.05526593
  enthalpy is  TOTEN    =       -64.05497007 eV   P V=        0.00003497

 d Force = 0.2269214E+00[ 0.216E+00, 0.238E+00]  d Energy = 0.2275958E+00-0.674E-03
 d Force = 0.3569778E+01[ 0.347E+01, 0.367E+01]  d Ewald  = 0.3571930E+01-0.215E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1655: real time    0.1655


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -64.054970  see above
  kinetic energy EKIN   =         1.837044
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1776.49 K)
  nose potential ES     =         0.129801
  nose kinetic   EPS    =         0.302897
  ---------------------------------------------------
  total energy   ETOTAL =       -61.785228 eV

  maximum distance moved by ions :      0.69E-02

    WAVPRE:  cpu time    0.0359: real time    0.0359
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time   12.6362: real time   12.6470


--------------------------------------- Iteration    163(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1634: real time    0.1634
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6174: real time    0.6174
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8456: real time    0.8457

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2836565E+00  (-0.6701478E+00)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6253120 magnetization 

  free energy =  -0.637912509698E+02  energy without entropy=  -0.637928112024E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1569
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7597: real time    0.7599
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0294: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time    1.0038: real time    1.0040

 eigenvalue-minimisations  :   234
 total energy-change (2. order) :-0.1428898E-02  (-0.1253492E-01)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6249740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8967
  4.8521  0.8243  0.8243  3.1258  3.1258  0.6211  0.8722  0.8722  0.9163  0.9311
  0.9311  0.9912  0.9912  1.2577  1.2577  1.1846  1.6189  1.6189  1.5336  1.5336
  1.6457  2.4323  2.4323  2.1258  2.1258  1.9936  1.9936  2.7520  2.7520  2.7305
  2.2547  2.2547  2.5618  2.5618  2.5430  2.2420  2.3952  2.3952

  free energy =  -0.637926798681E+02  energy without entropy=  -0.637941362188E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1623
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7163: real time    0.7163
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0569: real time    0.0570
    MIXING:  cpu time    0.0496: real time    0.0497
    --------------------------------------------
      LOOP:  cpu time    0.9871: real time    0.9873

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.6909371E-03  (-0.6614307E-03)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6249263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8792
  4.8747  0.8711  0.8711  0.6221  3.1310  3.1310  0.8612  0.8612  0.9148  0.9148
  0.8876  0.9544  0.9544  1.0361  1.3026  1.3026  1.6283  1.6283  1.3668  1.5847
  1.5847  1.6361  2.7510  2.7510  2.7337  2.3009  2.3009  1.9810  1.9810  2.1115
  2.1115  2.3191  2.3191  2.5518  2.5518  2.5521  2.4503  2.2843  2.3166

  free energy =  -0.637933708052E+02  energy without entropy=  -0.637948237843E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1733: real time    0.1736
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.8342: real time    0.8342
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0598: real time    0.0598
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0971: real time    1.0973

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.7885652E-04  (-0.2595213E-04)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6249039 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9275
  4.3799  0.7997  0.7997  3.1624  0.6895  0.8027  0.8027  0.9685  0.9685  1.1518
  1.1518  1.2585  1.7698  1.7698  1.4290  1.6133  1.6133  1.8676  1.8676  2.7624
  2.7016  2.7016  1.9903  2.2614  2.2614  2.1806  2.1806  2.3799  2.3799  2.6073
  2.5605  2.4489  2.4489  2.4513  2.2804

  free energy =  -0.637934496617E+02  energy without entropy=  -0.637949000606E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1547: real time    0.1547
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7330: real time    0.7330
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8896: real time    0.8896

 eigenvalue-minimisations  :   220
 total energy-change (2. order) : 0.1060002E-06  (-0.7850845E-06)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6249039 magnetization 

  free energy =  -0.637934495557E+02  energy without entropy=  -0.637949022009E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0130: real time    0.0130
    FORNL :  cpu time    0.1640: real time    0.1640
    STRESS:  cpu time    0.4371: real time    0.4371
    FORCOR:  cpu time    0.1677: real time    0.1680
    FORHAR:  cpu time    0.0433: real time    0.0433
    MIXING:  cpu time    0.0245: real time    0.0245
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54821

 E6    (eV) :    -0.3772
 E8    (eV) :    -0.1710
 % E8        : 31.19
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4673.48463  4864.71652 -5628.81390   143.12343     3.98129    -7.37823
  Hartree  4698.87969  4756.00465 -4576.60016    61.31093     1.90257    -3.92804
  E(xc)    -114.28194  -113.82990  -118.18405     0.49332     0.01018    -0.01751
  Local   -9723.23956 -9953.65217  9803.80947  -193.10692    -5.60675    11.16369
  n-local   -17.68917   -18.05694   -20.20281     0.57876     0.01995    -0.03323
  augment    -2.35148    -2.42352    -2.19717    -0.06823    -0.00183    -0.00052
  Kinetic   453.49865   442.53019   532.57979   -14.60063    -0.24295     0.21921
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.21520    -0.36419    -0.00122    -0.06362     0.00534    -0.00557
  -------------------------------------------------------------------------------------
  Total     -22.53202   -15.69301    -0.22770    -2.33296     0.06780     0.01979
  in kB     -64.42468   -44.87023    -0.65105    -6.67051     0.19387     0.05659
  external pressure =      -36.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.74 kB
  total pressure  =    -32.91 kB
  Total+kin.   -55.108     -43.212      -0.401      -7.344       0.507      -0.149


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -64.34165478 eV

  energy  without entropy=      -64.34310742  energy(sigma->0) =      -64.34201794
  enthalpy is  TOTEN    =       -64.34161981 eV   P V=        0.00003497

 d Force = 0.2859504E+00[ 0.267E+00, 0.305E+00]  d Energy = 0.2866497E+00-0.699E-03
 d Force = 0.4147944E+01[ 0.399E+01, 0.430E+01]  d Ewald  = 0.4151241E+01-0.330E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1643: real time    0.1644


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -64.341620  see above
  kinetic energy EKIN   =         2.088691
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2019.84 K)
  nose potential ES     =         0.135058
  nose kinetic   EPS    =         0.330904
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786966 eV

  maximum distance moved by ions :      0.78E-02

    WAVPRE:  cpu time    0.0457: real time    0.0457
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0378: real time    0.0378
     LOOP+:  cpu time    5.9873: real time    5.9885


--------------------------------------- Iteration    164(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1543: real time    0.1546
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6223: real time    0.6225
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8434: real time    0.8438

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3186861E+00  (-0.7760876E+00)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6203898 magnetization 

  free energy =  -0.641121357393E+02  energy without entropy=  -0.641142986181E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1538: real time    0.1538
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7639: real time    0.7646
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    1.0052: real time    1.0059

 eigenvalue-minimisations  :   234
 total energy-change (2. order) :-0.3043164E-02  (-0.1426733E-01)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6202398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8876
  4.3893  0.7239  0.7239  0.7863  0.7863  0.8160  0.9195  0.9195  1.0536  1.0536
  3.0142  1.1151  1.1151  1.4340  1.4340  2.9380  1.6524  1.6524  1.6286  1.8797
  1.8797  2.6898  2.6898  2.3322  2.3322  2.0610  2.0610  2.1666  2.1666  2.3317
  2.3317  2.2775  2.4641  2.4641  2.5285  2.5285  2.5010

  free energy =  -0.641151789028E+02  energy without entropy=  -0.641172849215E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1686: real time    0.1688
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7302: real time    0.7304
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0274: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    0.9870: real time    0.9876

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.8465219E-03  (-0.7707053E-03)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6201416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8702
  4.3945  0.6785  0.6785  0.7955  0.7955  0.8321  0.8321  0.9435  0.9435  1.1304
  1.1304  1.1354  1.1354  1.4540  1.4540  1.8855  1.8855  3.0160  2.9658  1.6244
  1.6244  1.7319  2.0542  2.0542  2.3288  2.3288  2.1930  2.1930  2.6817  2.3288
  2.3288  2.6371  2.5023  2.5023  2.5632  2.4084  2.4084  2.4886

  free energy =  -0.641160254247E+02  energy without entropy=  -0.641181289383E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1546: real time    0.1546
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8522: real time    0.8528
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0607: real time    0.0607
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    1.0986: real time    1.0992

 eigenvalue-minimisations  :   270
 total energy-change (2. order) :-0.6006941E-04  (-0.3049367E-04)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6201233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8569
  4.3930  0.7233  0.7233  0.7430  0.7430  0.7668  0.9605  0.9605  0.8704  0.9530
  0.9530  0.9859  1.5482  1.5482  1.2797  1.2797  3.0145  2.9618  1.5373  1.5373
  1.9287  1.9287  1.8068  2.7299  2.3074  2.3074  2.1326  2.1326  2.2208  2.2208
  2.3738  2.3738  2.6048  2.6048  2.5160  2.5160  2.3685  2.3685  2.4952

  free energy =  -0.641160854941E+02  energy without entropy=  -0.641181892924E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1543: real time    0.1543
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6882: real time    0.6882
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.8447: real time    0.8447

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.1660728E-06  (-0.3758640E-06)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6201233 magnetization 

  free energy =  -0.641160853280E+02  energy without entropy=  -0.641181894110E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.0131: real time    0.0131
    FORNL :  cpu time    0.1694: real time    0.1694
    STRESS:  cpu time    0.4391: real time    0.4391
    FORCOR:  cpu time    0.1672: real time    0.1672
    FORHAR:  cpu time    0.0422: real time    0.0422
    MIXING:  cpu time    0.0270: real time    0.0270
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54760

 E6    (eV) :    -0.3768
 E8    (eV) :    -0.1708
 % E8        : 31.18
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4677.42417  4856.43944 -5628.81260   146.13841     3.09733    -6.28771
  Hartree  4698.93435  4753.28807 -4577.14009    62.25026     1.54115    -3.42108
  E(xc)    -114.09043  -113.67540  -118.01414     0.50723     0.00870    -0.01449
  Local   -9727.48231 -9944.26109  9805.23612  -196.37832    -4.46809     9.64175
  n-local   -17.37608   -18.03214   -19.99287     0.73061     0.01253    -0.03103
  augment    -2.32086    -2.38125    -2.17937    -0.07175    -0.00122    -0.00089
  Kinetic   451.05992   442.25100   531.28060   -15.45400    -0.16994     0.14391
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.24276    -0.36860    -0.00126    -0.03834     0.00441    -0.00326
  -------------------------------------------------------------------------------------
  Total     -24.71165   -17.35761    -0.24126    -2.31591     0.02486     0.02721
  in kB     -70.65680   -49.62976    -0.68981    -6.62176     0.07107     0.07779
  external pressure =      -40.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      4.26 kB
  total pressure  =    -36.07 kB
  Total+kin.   -59.684     -48.055      -0.461      -7.774       0.378      -0.101


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -64.66368897 eV

  energy  without entropy=      -64.66579305  energy(sigma->0) =      -64.66421499
  enthalpy is  TOTEN    =       -64.66365400 eV   P V=        0.00003497

 d Force = 0.3213301E+00[ 0.295E+00, 0.348E+00]  d Energy = 0.3220342E+00-0.704E-03
 d Force = 0.4331645E+01[ 0.411E+01, 0.455E+01]  d Ewald  = 0.4336240E+01-0.460E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1553: real time    0.1553


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -64.663654  see above
  kinetic energy EKIN   =         2.369521
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2291.42 K)
  nose potential ES     =         0.140567
  nose kinetic   EPS    =         0.365068
  ---------------------------------------------------
  total energy   ETOTAL =       -61.788498 eV

  maximum distance moved by ions :      0.84E-02

    WAVPRE:  cpu time    0.0364: real time    0.0364
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0382: real time    0.0382
     LOOP+:  cpu time    5.9373: real time    5.9395


--------------------------------------- Iteration    165(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1538: real time    0.1538
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6104: real time    0.6105
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0574: real time    0.0574
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.8302: real time    0.8303

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3327178E+00  (-0.8854185E+00)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6157939 magnetization 

  free energy =  -0.644488032588E+02  energy without entropy=  -0.644510890744E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1562
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7593: real time    0.7594
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0651: real time    0.0651
    MIXING:  cpu time    0.0255: real time    0.0255
    --------------------------------------------
      LOOP:  cpu time    1.0081: real time    1.0083

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.4871024E-02  (-0.1591847E-01)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6158808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8972
  4.1693  0.7398  0.7398  0.5643  3.0572  3.0572  0.8409  0.8409  0.8676  0.9878
  1.1067  1.1067  1.1833  1.3186  1.3186  1.7584  1.7584  1.6054  1.6054  2.3113
  2.3113  1.9959  1.9959  2.1179  2.1179  2.0479  2.7015  2.5126  2.5126  2.3359
  2.3359  2.5617  2.5617  2.5214  2.4039  2.3277

  free energy =  -0.644536742833E+02  energy without entropy=  -0.644560085811E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.7342: real time    0.7347
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0266: real time    0.0266
    --------------------------------------------
      LOOP:  cpu time    0.9786: real time    0.9791

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.9207876E-03  (-0.8593164E-03)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6157175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8835
  4.1591  0.7050  0.7050  0.5590  3.0668  3.0668  0.9052  0.9052  0.8872  1.0193
  1.0193  1.0343  1.0343  1.1823  1.3734  1.3734  1.7729  1.7729  1.6315  1.6315
  2.1227  2.1227  1.9534  2.7107  2.0957  2.0957  2.3771  2.3771  2.4729  2.4729
  2.3220  2.3220  2.5606  2.5606  2.3414  2.4891  2.4891

  free energy =  -0.644545950709E+02  energy without entropy=  -0.644569299768E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8260: real time    0.8260
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.0698: real time    1.0698

 eigenvalue-minimisations  :   262
 total energy-change (2. order) :-0.3731887E-04  (-0.3464256E-04)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6156975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8768
  4.1601  0.6516  0.6516  0.5926  0.9131  0.9131  0.8922  0.9570  0.9570  1.0195
  1.0195  1.4439  1.4439  1.2995  1.2995  1.3032  3.0703  3.0703  1.7992  1.7992
  1.8460  2.5237  2.5237  2.7453  2.0220  2.0220  2.1923  2.1923  2.5469  2.5469
  2.5715  2.2775  2.2775  2.3895  2.3895  2.4399  2.3899  2.1640

  free energy =  -0.644546323898E+02  energy without entropy=  -0.644569674199E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1639: real time    0.1639
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7329: real time    0.7329
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.9839: real time    0.9839

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.4437281E-04  (-0.8559121E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6156990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8769
  4.1708  0.5329  0.7481  0.7481  0.9347  0.9347  0.8390  0.8390  1.0379  1.0379
  1.0101  1.0101  1.4082  1.4082  3.0703  3.0703  1.4142  1.4142  1.5502  1.7796
  1.7796  1.7833  2.5946  2.5946  2.0829  2.0829  2.7353  2.2564  2.2564  2.6119
  2.6119  2.5123  2.5123  2.5393  2.3251  2.3251  2.3646  2.1063  2.1647

  free energy =  -0.644546767626E+02  energy without entropy=  -0.644570114637E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1695: real time    0.1695
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.6555: real time    0.6555
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.9123: real time    0.9123

 eigenvalue-minimisations  :   186
 total energy-change (2. order) :-0.2113870E-04  (-0.2924078E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6157013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8984
  3.9109  0.7283  0.7283  0.5907  0.9150  0.9150  0.9893  1.3436  1.3436  1.1577
  1.1577  1.1865  1.2936  1.5327  1.5327  1.5928  2.6147  2.6147  2.7971  2.7335
  2.7335  2.6149  2.6149  2.0644  2.0644  1.9830  2.0119  2.0119  2.2895  2.2895
  2.3920  2.3920  2.4330  2.4330  2.4371

  free energy =  -0.644546979013E+02  energy without entropy=  -0.644570323438E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5107: real time    0.5107
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0576: real time    0.0576
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.7540: real time    0.7540

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.5708752E-05  (-0.4539037E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6157007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8925
  3.8992  0.6962  0.6962  0.6067  0.7682  1.0999  1.0999  0.9877  1.1328  1.1328
  1.2109  1.2386  1.5615  1.5615  1.5945  1.5945  1.6314  2.5734  2.5734  2.8073
  2.7333  2.7333  2.5877  2.5877  2.0531  2.0531  2.3695  2.3695  2.4597  2.4597
  2.4012  2.3290  2.3290  2.1798  1.9818  2.0374

  free energy =  -0.644547036100E+02  energy without entropy=  -0.644570380998E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1623
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5405: real time    0.5405
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7048: real time    0.7048

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.6054065E-06  (-0.2180976E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6157007 magnetization 

  free energy =  -0.644547042154E+02  energy without entropy=  -0.644570386704E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1617: real time    0.1617
    STRESS:  cpu time    0.4393: real time    0.4393
    FORCOR:  cpu time    0.1664: real time    0.1664
    FORHAR:  cpu time    0.0433: real time    0.0433
    MIXING:  cpu time    0.0256: real time    0.0256
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54573

 E6    (eV) :    -0.3756
 E8    (eV) :    -0.1702
 % E8        : 31.18
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4682.62795  4847.16759 -5628.84341   147.61599     2.24130    -5.17601
  Hartree  4699.44915  4750.24358 -4577.63684    62.68561     1.17133    -2.90026
  E(xc)    -113.89858  -113.52755  -117.84702     0.51865     0.00726    -0.01158
  Local   -9733.45704 -9933.56448  9806.66799  -197.87849    -3.33313     8.08150
  n-local   -17.10391   -18.04179   -19.81188     0.85497     0.00535    -0.02821
  augment    -2.29002    -2.34106    -2.16279    -0.07271    -0.00067    -0.00124
  Kinetic   448.46470   442.13346   530.00777   -16.15863    -0.10523     0.06878
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.29928    -0.37280    -0.00130    -0.02103     0.00347    -0.00206
  -------------------------------------------------------------------------------------
  Total     -27.12467   -18.92069    -0.24512    -2.45565    -0.01032     0.03092
  in kB     -77.55621   -54.09899    -0.70086    -7.02130    -0.02952     0.08840
  external pressure =      -44.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      4.81 kB
  total pressure  =    -39.31 kB
  Total+kin.   -65.074     -52.370      -0.486      -8.596       0.289      -0.057


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.00043110 eV

  energy  without entropy=      -65.00276556  energy(sigma->0) =      -65.00101471
  enthalpy is  TOTEN    =       -65.00039613 eV   P V=        0.00003497

 d Force = 0.3361501E+00[ 0.304E+00, 0.368E+00]  d Energy = 0.3367421E+00-0.592E-03
 d Force = 0.4092888E+01[ 0.380E+01, 0.438E+01]  d Ewald  = 0.4098868E+01-0.598E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -65.000396  see above
  kinetic energy EKIN   =         2.657969
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2570.35 K)
  nose potential ES     =         0.146367
  nose kinetic   EPS    =         0.406430
  ---------------------------------------------------
  total energy   ETOTAL =       -61.789630 eV

  maximum distance moved by ions :      0.88E-02

    WAVPRE:  cpu time    0.0363: real time    0.0363
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    8.3893: real time    8.3902


--------------------------------------- Iteration    166(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1619
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6264: real time    0.6264
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8581: real time    0.8581

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3298386E+00  (-0.9931140E+00)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6117978 magnetization 

  free energy =  -0.647845421904E+02  energy without entropy=  -0.647865219667E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1598
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7684: real time    0.7684
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0574: real time    0.0574
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.0150: real time    1.0150

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.6243486E-02  (-0.1724537E-01)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6121430 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8738
  4.1664  0.6895  0.6895  0.6851  0.6851  1.0881  1.0881  0.9057  0.9057  1.1065
  1.1065  1.0610  1.3578  1.3578  1.2336  1.5944  1.5944  1.5942  2.7935  2.7935
  2.5598  2.5598  2.0783  2.0783  2.6714  2.6714  2.5507  2.5507  2.0632  2.0936
  2.0936  2.3297  2.3297  2.3492  2.3492  2.4377  2.4377  2.5033

  free energy =  -0.647907856759E+02  energy without entropy=  -0.647928818091E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7909: real time    0.7909
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0298: real time    0.0298
    --------------------------------------------
      LOOP:  cpu time    1.0401: real time    1.0401

 eigenvalue-minimisations  :   242
 total energy-change (2. order) :-0.1067147E-02  (-0.1062137E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6119307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8570
  4.2083  0.6887  0.6887  0.6728  0.6728  0.8916  0.8916  1.1777  1.1777  0.9427
  0.9427  1.0933  1.1717  1.1717  1.3391  1.3391  1.4754  1.7404  1.7404  2.1172
  2.1172  2.5524  2.5524  2.7965  2.7965  2.0521  2.0964  2.0964  2.6701  2.6701
  2.4010  2.4010  2.4986  2.4986  2.3420  2.3420  2.4944  2.4944  2.4067

  free energy =  -0.647918528229E+02  energy without entropy=  -0.647939534887E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8084: real time    0.8086
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0609: real time    0.0609
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0578: real time    1.0580

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1138004E-03  (-0.3120980E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6119305 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8872
  3.8834  0.6594  0.6594  0.7617  0.7617  1.0422  1.0422  1.1499  1.1499  1.3576
  1.3576  1.0581  1.2049  1.5215  1.5215  1.7957  1.7957  2.4138  2.4138  2.6968
  2.6968  2.4848  2.4848  2.1311  2.1311  2.0758  2.0758  2.6343  2.5635  2.5635
  2.4539  2.4539  2.4785  2.2881  2.2881

  free energy =  -0.647919666233E+02  energy without entropy=  -0.647940652280E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8355: real time    0.8361
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    1.0821: real time    1.0828

 eigenvalue-minimisations  :   260
 total energy-change (2. order) :-0.3844222E-04  (-0.6334870E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6119378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9022
  4.2143  0.6485  0.6485  0.7765  0.7765  1.0246  1.0246  0.9321  1.2528  1.2528
  1.0319  1.3832  1.3832  1.3831  1.5488  1.7421  2.3848  2.3848  2.0213  2.0213
  2.6688  2.6688  2.1819  2.1819  2.5294  2.5294  2.6857  2.0563  2.0563  2.5621
  2.5621  2.4289  2.4289  2.3144  2.3144  2.4759

  free energy =  -0.647920050656E+02  energy without entropy=  -0.647941038096E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6561: real time    0.6568
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    0.9071: real time    0.9077

 eigenvalue-minimisations  :   180
 total energy-change (2. order) :-0.5066111E-04  (-0.1985212E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6119374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8864
  4.2772  0.6513  0.6513  0.7471  0.7471  1.0252  1.0252  1.2298  1.2298  0.9578
  0.9928  1.0921  1.3927  1.3927  1.3685  1.4636  1.7466  2.4714  2.4714  2.7345
  2.7345  2.1021  2.1021  1.9937  1.9937  2.3651  2.3651  2.1720  2.6252  2.6252
  2.4734  2.4734  2.5305  2.5305  2.2940  2.2940  2.4537

  free energy =  -0.647920557267E+02  energy without entropy=  -0.647941543921E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1615: real time    0.1615
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5855: real time    0.5856
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0271: real time    0.0271
    --------------------------------------------
      LOOP:  cpu time    0.8344: real time    0.8344

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1393780E-04  (-0.3289663E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6119371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8949
  4.4939  0.6266  0.6266  0.7415  0.7415  1.0252  1.0252  1.2674  1.2674  0.9604
  0.9904  1.1185  1.1185  1.3761  1.3761  1.5718  1.7074  1.7818  2.4957  2.4957
  2.1457  2.1457  2.6863  2.6863  2.4058  2.4058  2.1048  2.1048  2.1118  2.6565
  2.6565  2.4588  2.4588  2.5540  2.5540  2.3084  2.3084  2.4461

  free energy =  -0.647920696645E+02  energy without entropy=  -0.647941682193E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1565: real time    0.1565
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5774: real time    0.5774
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0594: real time    0.0594
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    0.8245: real time    0.8245

 eigenvalue-minimisations  :   162
 total energy-change (2. order) :-0.1203949E-04  (-0.4575000E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6119362 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8904
  4.5440  0.6457  0.6457  0.7661  0.7661  1.0033  1.0033  1.2757  1.2757  0.9578
  1.0013  1.0013  1.3372  1.3372  1.2029  1.2029  1.5129  2.9885  1.7647  1.8402
  2.1350  2.1350  2.4228  2.4228  2.0364  2.1195  2.3334  2.3334  2.6980  2.6980
  2.6264  2.6264  2.5885  2.4942  2.4942  2.2608  2.3949  2.3949  2.4395

  free energy =  -0.647920817040E+02  energy without entropy=  -0.647941803335E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1655: real time    0.1655
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5450: real time    0.5450
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.7967: real time    0.7967

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.4603166E-05  (-0.1796003E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6119354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9119
  4.5380  3.2574  0.7529  0.7529  0.7756  1.1700  1.1700  1.1084  1.1084  0.9651
  0.9651  0.9654  1.1808  1.1808  1.4202  1.5950  1.5950  2.1326  2.1326  1.9115
  1.9115  2.7840  2.4167  2.4167  2.6382  2.6382  2.2688  2.2688  2.2768  2.5111
  2.4558  2.4558  2.3842  2.3842  2.4278

  free energy =  -0.647920863071E+02  energy without entropy=  -0.647941849737E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1631: real time    0.1631
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5543: real time    0.5543
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    0.8011: real time    0.8011

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1727215E-05  (-0.7945281E-08)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6119355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9432
  5.1427  3.7252  0.7389  0.7389  0.7751  1.0040  1.0040  1.1727  1.1727  0.9647
  0.9647  0.9970  1.2421  1.2421  1.3228  1.5821  1.5821  1.7653  2.1080  2.1080
  2.7425  2.6893  2.5322  2.5322  2.4392  2.4392  2.0695  2.0695  2.5900  2.2899
  2.2899  2.2808  2.2808  2.4052  2.4414  2.5100

  free energy =  -0.647920880343E+02  energy without entropy=  -0.647941867076E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1605
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5693: real time    0.5697
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7318: real time    0.7323

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.3693312E-06  (-0.3580139E-08)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6119355 magnetization 

  free energy =  -0.647920884037E+02  energy without entropy=  -0.647941870888E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0561: real time    0.0561
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1627: real time    0.1627
    STRESS:  cpu time    0.4480: real time    0.4482
    FORCOR:  cpu time    0.1668: real time    0.1669
    FORHAR:  cpu time    0.0431: real time    0.0431
    MIXING:  cpu time    0.0257: real time    0.0257
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54372

 E6    (eV) :    -0.3742
 E8    (eV) :    -0.1695
 % E8        : 31.17
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4689.02746  4837.38449 -5628.91387   147.38413     1.40846    -4.06191
  Hartree  4700.49878  4747.04129 -4578.01366    62.61254     0.79485    -2.36925
  E(xc)    -113.71779  -113.39708  -117.69444     0.52661     0.00583    -0.00873
  Local   -9741.15074 -9922.12354  9807.97409  -197.47020    -2.20104     6.50091
  n-local   -16.89228   -18.08503   -19.66907     0.95015    -0.00106    -0.02508
  augment    -2.26119    -2.30516    -2.14868    -0.07121    -0.00025    -0.00145
  Kinetic   445.84246   442.24758   528.83916   -16.65928    -0.04979    -0.00211
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.35375    -0.36986    -0.00134    -0.01061     0.00260    -0.00180
  -------------------------------------------------------------------------------------
  Total     -29.62470   -20.22496    -0.24547    -2.73786    -0.04039     0.03058
  in kB     -84.70443   -57.82822    -0.70186    -7.82824    -0.11550     0.08745
  external pressure =      -47.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      5.36 kB
  total pressure  =    -42.39 kB
  Total+kin.   -70.966     -55.709      -0.493      -9.721       0.226      -0.020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.33581054 eV

  energy  without entropy=      -65.33790923  energy(sigma->0) =      -65.33633522
  enthalpy is  TOTEN    =       -65.33577557 eV   P V=        0.00003497

 d Force = 0.3347487E+00[ 0.297E+00, 0.372E+00]  d Energy = 0.3353794E+00-0.631E-03
 d Force = 0.3446702E+01[ 0.309E+01, 0.381E+01]  d Ewald  = 0.3454063E+01-0.736E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -65.335776  see above
  kinetic energy EKIN   =         2.936741
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2839.94 K)
  nose potential ES     =         0.152498
  nose kinetic   EPS    =         0.455828
  ---------------------------------------------------
  total energy   ETOTAL =       -61.790709 eV

  maximum distance moved by ions :      0.90E-02

    WAVPRE:  cpu time    0.0515: real time    0.0515
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0386: real time    0.0386
     LOOP+:  cpu time   11.1226: real time   11.1250


--------------------------------------- Iteration    167(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6378: real time    0.6381
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8633: real time    0.8637

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3104596E+00  (-0.1096122E+01)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6086510 magnetization 

  free energy =  -0.651025476738E+02  energy without entropy=  -0.651040160043E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1566: real time    0.1566
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7783: real time    0.7790
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.0212: real time    1.0219

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.7891502E-02  (-0.1891684E-01)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6092960 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9086
  5.3461  3.8371  0.7415  0.7415  0.6182  0.8448  0.8448  1.1386  1.1386  1.1169
  1.1169  1.0012  1.0012  1.1958  1.1958  1.1659  1.4791  1.4791  1.7067  1.7566
  2.0872  2.0872  2.7674  2.4759  2.4759  2.0287  2.2505  2.2505  2.6400  2.6400
  2.2796  2.2796  2.5217  2.5217  2.4474  2.4474  2.4011  2.4579

  free energy =  -0.651104391759E+02  energy without entropy=  -0.651120086893E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1550: real time    0.1550
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7872: real time    0.7880
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0559: real time    0.0560
    MIXING:  cpu time    0.0300: real time    0.0300
    --------------------------------------------
      LOOP:  cpu time    1.0301: real time    1.0310

 eigenvalue-minimisations  :   242
 total energy-change (2. order) :-0.1253483E-02  (-0.1203860E-02)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6090786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8903
  5.3505  3.8370  0.6861  0.6861  0.6335  0.8979  0.8979  1.1043  1.1043  0.8700
  1.0038  1.0038  1.0961  1.0961  1.2245  1.2245  1.3789  1.3789  1.5679  2.1012
  2.1012  1.7211  1.7637  2.8162  2.4937  2.4937  1.9975  2.2841  2.2841  2.6448
  2.6448  2.5526  2.5526  2.2685  2.2685  2.4126  2.4126  2.4096  2.4551

  free energy =  -0.651116926587E+02  energy without entropy=  -0.651132682520E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1559: real time    0.1559
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8235: real time    0.8237
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0296: real time    0.0296
    --------------------------------------------
      LOOP:  cpu time    1.0682: real time    1.0685

 eigenvalue-minimisations  :   258
 total energy-change (2. order) :-0.5547031E-04  (-0.3634074E-04)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6090792 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9213
  5.1578  3.6744  0.6925  0.6925  0.7181  0.7181  0.9784  0.9784  0.8698  1.0972
  1.0972  1.3393  1.3393  1.2223  1.3966  1.6197  2.0008  2.0008  2.7444  1.9268
  1.9268  2.0031  2.0031  1.9765  2.6196  2.6196  2.5462  2.5462  2.4696  2.4696
  2.2741  2.3297  2.3297  2.4334  2.4334

  free energy =  -0.651117481290E+02  energy without entropy=  -0.651133231777E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7810: real time    0.7810
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    1.0216: real time    1.0216

 eigenvalue-minimisations  :   240
 total energy-change (2. order) : 0.1401473E-04  (-0.7834750E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6090782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9110
  5.1519  3.6719  0.6841  0.6841  0.7403  0.7403  0.8175  1.0367  1.0367  1.1137
  1.1137  1.0713  1.2766  1.2766  1.4696  1.4696  1.6242  1.9082  1.9082  2.8036
  1.9357  1.9357  2.1468  2.1468  2.1346  2.3403  2.3403  2.5812  2.5812  2.5153
  2.5153  2.4412  2.4412  2.4675  2.3364  2.3364

  free energy =  -0.651117341143E+02  energy without entropy=  -0.651133084735E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1569
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5648: real time    0.5648
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7237: real time    0.7237

 eigenvalue-minimisations  :   148
 total energy-change (2. order) : 0.2259890E-06  (-0.1038371E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6090782 magnetization 

  free energy =  -0.651117338883E+02  energy without entropy=  -0.651133078165E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1655: real time    0.1655
    STRESS:  cpu time    0.4433: real time    0.4433
    FORCOR:  cpu time    0.1646: real time    0.1646
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0255: real time    0.0255
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54180

 E6    (eV) :    -0.3729
 E8    (eV) :    -0.1689
 % E8        : 31.17
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4696.56757  4827.51987 -5629.02764   145.46935     0.58800    -2.95382
  Hartree  4702.13741  4743.89181 -4578.21605    62.08077     0.41285    -1.83182
  E(xc)    -113.56031  -113.29477  -117.56796     0.53035     0.00435    -0.00599
  Local   -9750.51591 -9910.52281  9809.04416  -195.22295    -1.06503     4.90806
  n-local   -16.75341   -18.16194   -19.57307     1.02027    -0.00625    -0.02268
  augment    -2.23630    -2.27536    -2.13818    -0.06784     0.00013    -0.00151
  Kinetic   443.32177   442.65213   527.85792   -16.91634    -0.00531    -0.06318
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.37412    -0.35281    -0.00136     0.00052     0.00194    -0.00145
  -------------------------------------------------------------------------------------
  Total     -32.03095   -21.16154    -0.23982    -3.10586    -0.06932     0.02762
  in kB     -91.58451   -60.50613    -0.68572    -8.88044    -0.19819     0.07897
  external pressure =      -50.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      5.87 kB
  total pressure  =    -45.06 kB
  Total+kin.   -76.912     -57.785      -0.473     -10.951       0.172       0.012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.65353514 eV

  energy  without entropy=      -65.65510907  energy(sigma->0) =      -65.65392862
  enthalpy is  TOTEN    =       -65.65350017 eV   P V=        0.00003497

 d Force = 0.3169420E+00[ 0.273E+00, 0.361E+00]  d Energy = 0.3177246E+00-0.783E-03
 d Force = 0.2429670E+01[ 0.199E+01, 0.287E+01]  d Ewald  = 0.2438296E+01-0.863E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1551: real time    0.1551


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -65.653500  see above
  kinetic energy EKIN   =         3.188625
  kin. lattice  EKIN_LAT=         0.000000  (temperature 3083.52 K)
  nose potential ES     =         0.158999
  nose kinetic   EPS    =         0.513855
  ---------------------------------------------------
  total energy   ETOTAL =       -61.792021 eV

  maximum distance moved by ions :      0.90E-02

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0370: real time    0.0370
     LOOP+:  cpu time    6.8745: real time    6.8766


--------------------------------------- Iteration    168(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1588: real time    0.1589
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6230: real time    0.6230
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8457: real time    0.8457

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2715123E+00  (-0.1190607E+01)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6066482 magnetization 

  free energy =  -0.653832464436E+02  energy without entropy=  -0.653844748176E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1547: real time    0.1547
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7589: real time    0.7589
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.9991: real time    0.9991

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.8996764E-02  (-0.2046946E-01)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6074647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8759
  5.1758  3.6721  0.6386  0.6386  0.6568  0.6870  1.0398  1.0398  0.8253  0.8253
  0.9802  1.1586  1.1586  1.2770  1.2770  1.6008  1.6008  1.3534  1.6051  1.9073
  1.9073  2.7517  1.8801  1.9701  1.9701  2.5751  2.5751  2.5652  2.5652  2.5776
  2.2811  2.2811  2.2323  2.2323  2.5352  2.4653  2.3999  2.3999

  free energy =  -0.653922432078E+02  energy without entropy=  -0.653934569596E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1559: real time    0.1559
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7772: real time    0.7773
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0287: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time    1.0189: real time    1.0189

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.1410919E-02  (-0.1357163E-02)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6073382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8521
  5.2579  3.6700  0.6361  0.6361  0.7035  0.7035  0.6688  1.0589  1.0589  0.8093
  0.8303  0.9834  1.2218  1.2218  1.2864  1.2864  1.3400  1.5618  1.5618  1.5880
  2.7414  1.9093  1.9093  1.9319  1.9697  1.9697  2.5741  2.5741  2.2738  2.2738
  2.5657  2.5657  2.5753  2.5509  2.2187  2.4538  2.3935  2.3935  2.3040

  free energy =  -0.653936541268E+02  energy without entropy=  -0.653948672905E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1543: real time    0.1543
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8184: real time    0.8184
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    1.0588: real time    1.0588

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.6640519E-04  (-0.4204178E-04)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6073376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8394
  4.6341  0.6356  0.6356  3.1628  0.6328  0.8360  0.8360  0.8482  0.8482  1.2308
  1.2308  1.1370  1.2541  1.2541  1.4791  1.7993  1.7993  1.5565  1.6928  1.6928
  1.7343  2.7849  1.9347  2.1974  2.1974  2.6059  2.6059  2.5024  2.5024  2.4689
  2.4689  2.2399  2.2399  2.2888  2.4126

  free energy =  -0.653937205320E+02  energy without entropy=  -0.653949337306E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1558: real time    0.1558
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7729: real time    0.7729
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    1.0113: real time    1.0113

 eigenvalue-minimisations  :   238
 total energy-change (2. order) : 0.5135043E-05  (-0.1852424E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6073391 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8399
  4.6211  0.7189  0.7189  3.1681  0.6872  0.6872  0.8085  0.8085  0.9720  0.9720
  1.1895  1.1895  1.1345  1.1345  1.4330  1.4330  1.6065  1.7491  1.7491  2.0175
  2.0175  1.8181  2.7789  1.9593  2.1692  2.1692  2.6378  2.6378  2.5303  2.5303
  2.3551  2.3551  2.4185  2.4185  2.3206  2.3206

  free energy =  -0.653937153970E+02  energy without entropy=  -0.653949286460E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7461: real time    0.7461
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    0.9884: real time    0.9884

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1066206E-04  (-0.4489449E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6073409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8378
  4.6308  0.7256  0.7256  3.2026  0.6549  0.6549  1.2143  1.2143  0.7702  0.9057
  0.9057  0.8553  1.1512  1.1512  1.2836  1.2836  2.0598  2.0598  1.4899  1.6032
  1.9368  1.9368  1.8705  2.1814  2.1814  2.7432  2.6709  2.6043  2.6043  2.0373
  2.5629  2.3263  2.3263  2.4088  2.4088  2.3280  2.3280

  free energy =  -0.653937260590E+02  energy without entropy=  -0.653949393140E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1561: real time    0.1561
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5500: real time    0.5501
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.7918: real time    0.7919

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1171815E-04  (-0.2445505E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6073396 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8416
  4.6755  0.7566  0.7566  3.1896  0.6749  0.6749  1.2860  1.2860  0.8889  0.8889
  0.7882  0.8951  0.8951  1.1565  1.1565  1.1042  1.5486  1.5486  1.5712  2.2377
  2.2377  1.8945  1.8945  2.8282  1.9422  2.1355  2.1355  2.6796  2.6796  2.5636
  2.5636  2.2745  2.2745  2.5133  2.3563  2.3563  2.3367  2.3367

  free energy =  -0.653937377772E+02  energy without entropy=  -0.653949510347E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1565: real time    0.1565
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5374: real time    0.5374
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0567: real time    0.0567
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    0.7816: real time    0.7816

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.9452513E-05  (-0.3294957E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6073392 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8450
  4.7764  0.7565  0.7565  3.1875  0.6801  0.6801  0.8431  0.8431  1.2483  1.2483
  0.8173  0.8915  0.9847  0.9847  1.0898  1.1980  1.1980  2.9134  2.2308  2.2308
  1.5972  1.6903  1.8964  1.8964  1.8536  2.0421  2.0421  2.6739  2.6739  2.5517
  2.5517  2.2645  2.2645  2.4981  2.4981  2.3531  2.3531  2.3887  2.3077

  free energy =  -0.653937472297E+02  energy without entropy=  -0.653949604951E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5491: real time    0.5491
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.7949: real time    0.7949

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1946218E-05  (-0.6945286E-08)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6073386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8480
  4.6516  0.6598  0.6598  0.8194  0.8194  1.2573  1.2573  0.9391  0.9391  0.9004
  0.9898  1.1774  1.2857  1.2857  2.8777  1.6960  1.6960  1.7024  1.7024  1.9800
  1.9800  2.2881  2.2881  2.5948  2.5948  2.1125  2.1125  2.5787  2.5095  2.5095
  2.3853  2.3853  2.3675  2.3386  2.3386

  free energy =  -0.653937491759E+02  energy without entropy=  -0.653949624389E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1597: real time    0.1598
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5736: real time    0.5736
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7353: real time    0.7354

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.7423064E-06  (-0.7332484E-08)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6073386 magnetization 

  free energy =  -0.653937499182E+02  energy without entropy=  -0.653949631794E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0121: real time    0.0121
    FORNL :  cpu time    0.1632: real time    0.1632
    STRESS:  cpu time    0.4426: real time    0.4427
    FORCOR:  cpu time    0.1640: real time    0.1640
    FORHAR:  cpu time    0.0431: real time    0.0431
    MIXING:  cpu time    0.0241: real time    0.0241
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53976

 E6    (eV) :    -0.3716
 E8    (eV) :    -0.1682
 % E8        : 31.16
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4705.21025  4817.93273 -5629.18395   142.07636    -0.23050    -1.84905
  Hartree  4704.38824  4741.00203 -4578.19645    61.16186     0.02531    -1.29201
  E(xc)    -113.43908  -113.23172  -117.47916     0.52949     0.00273    -0.00343
  Local   -9761.45485 -9899.29548  9809.76413  -191.36130     0.08395     3.30464
  n-local   -16.69098   -18.27329   -19.52940     1.07087    -0.00986    -0.02215
  augment    -2.21807    -2.25309    -2.13204    -0.06346     0.00051    -0.00149
  Kinetic   441.03237   443.39880   527.13900   -16.90411     0.02725    -0.11049
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.37965    -0.32572    -0.00137     0.01106     0.00130    -0.00118
  -------------------------------------------------------------------------------------
  Total     -34.16941   -21.66340    -0.23689    -3.47924    -0.09931     0.02485
  in kB     -97.69891   -61.94108    -0.67734    -9.94801    -0.28396     0.07105
  external pressure =      -53.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      6.31 kB
  total pressure  =    -47.13 kB
  Total+kin.   -82.449     -58.476      -0.452     -12.039       0.114       0.046


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.93351352 eV

  energy  without entropy=      -65.93472678  energy(sigma->0) =      -65.93381683
  enthalpy is  TOTEN    =       -65.93347854 eV   P V=        0.00003497

 d Force = 0.2788795E+00[ 0.227E+00, 0.331E+00]  d Energy = 0.2799784E+00-0.110E-02
 d Force = 0.1091067E+01[ 0.573E+00, 0.161E+01]  d Ewald  = 0.1100768E+01-0.970E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1598


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -65.933479  see above
  kinetic energy EKIN   =         3.393196
  kin. lattice  EKIN_LAT=         0.000000  (temperature 3281.35 K)
  nose potential ES     =         0.165907
  nose kinetic   EPS    =         0.580691
  ---------------------------------------------------
  total energy   ETOTAL =       -61.793685 eV

  maximum distance moved by ions :      0.88E-02

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time   10.1728: real time   10.1733


--------------------------------------- Iteration    169(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1626: real time    0.1626
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6082: real time    0.6082
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8328: real time    0.8328

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2069934E+00  (-0.1272251E+01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6058059 magnetization 

  free energy =  -0.656007426150E+02  energy without entropy=  -0.656030734060E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1556: real time    0.1556
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.7439: real time    0.7440
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0534: real time    0.0534
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.9810: real time    0.9811

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1026299E-01  (-0.2268569E-01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6068856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8285
  4.7752  3.2853  0.8287  0.8287  0.6129  0.6129  0.8245  0.8625  0.8625  1.2092
  1.2092  0.9989  1.0400  1.0400  1.3162  1.3162  1.7478  1.7478  1.7070  1.7070
  1.7429  1.7429  2.2326  2.2326  2.0793  2.0793  2.5846  2.5846  2.5996  2.5090
  2.5090  2.2857  2.2857  2.3916  2.3916  2.4892  2.3810

  free energy =  -0.656110056060E+02  energy without entropy=  -0.656132329472E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1564: real time    0.1564
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7010: real time    0.7010
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0536: real time    0.0536
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9404: real time    0.9404

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.1380917E-02  (-0.1462126E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6068664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8043
  4.7744  3.2827  0.7510  0.7510  0.6323  0.6323  0.8099  0.8099  0.8787  0.8787
  1.2529  1.2529  0.9842  1.0539  1.0539  1.3166  1.3166  1.7346  1.7346  1.6863
  1.6863  1.7857  1.7857  2.2857  2.2857  2.5844  2.5844  2.0811  2.0811  2.6095
  2.5149  2.5149  2.4925  2.3690  2.3690  2.2783  2.2783  2.3905

  free energy =  -0.656123865231E+02  energy without entropy=  -0.656145987794E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1569
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8328: real time    0.8329
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0536: real time    0.0536
    MIXING:  cpu time    0.0290: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    1.0742: real time    1.0743

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.1197697E-03  (-0.4667673E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6068850 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7925
  4.7853  3.2784  0.8281  0.8281  0.6031  0.6031  0.5489  0.9527  0.9527  1.6827
  1.6827  0.9283  0.9283  0.9472  1.0002  1.3109  1.3109  1.1488  1.3220  1.3220
  1.6507  1.6507  1.9192  1.9192  2.6226  2.6226  2.2905  2.2905  2.0375  2.1162
  2.5650  2.4559  2.4559  2.4976  2.4386  2.4386  2.2872  2.2872  2.3972

  free energy =  -0.656125062928E+02  energy without entropy=  -0.656147141751E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7398: real time    0.7398
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0531: real time    0.0531
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9817: real time    0.9817

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.4913619E-04  (-0.1674542E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6068832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8688
  4.7523  1.0967  1.0967  0.5248  0.5248  3.2098  0.7429  0.7429  0.9726  0.9726
  0.9581  1.3340  1.3340  1.2144  1.2144  1.8875  1.8875  1.6682  1.6682  1.7400
  2.7376  2.7376  2.4254  2.4254  2.5659  2.5659  2.5210  2.4762  2.1404  2.1404
  2.2544  2.2544  2.0910  2.3382  2.1933

  free energy =  -0.656125554290E+02  energy without entropy=  -0.656147590314E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7756: real time    0.7756
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0535: real time    0.0535
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    1.0151: real time    1.0151

 eigenvalue-minimisations  :   242
 total energy-change (2. order) :-0.8690493E-05  (-0.6775233E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6068883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8551
  4.7755  1.1498  1.1498  0.5204  0.5204  3.2421  0.6636  0.8132  0.8132  1.0087
  1.0087  0.9627  1.4215  1.4215  1.2829  1.2829  1.5789  1.5789  1.7668  1.7668
  2.0207  2.0207  2.7129  2.7129  2.1864  2.1864  2.1921  2.2717  2.2717  2.4385
  2.4385  2.5697  2.5697  2.5837  2.3724  2.5060

  free energy =  -0.656125641195E+02  energy without entropy=  -0.656147691436E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5465: real time    0.5466
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0534: real time    0.0534
    MIXING:  cpu time    0.0284: real time    0.0284
    --------------------------------------------
      LOOP:  cpu time    0.7896: real time    0.7896

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.5787052E-05  (-0.1234815E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6068874 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8609
  4.8382  1.0731  1.0731  3.2404  0.5185  0.5185  0.7252  0.8658  0.8658  0.9793
  0.9793  1.0473  1.1737  1.1737  1.3954  1.4708  1.4708  1.6690  1.6690  2.7524
  2.7524  1.8365  1.8365  2.1520  2.1520  2.5970  2.5630  2.5630  2.5409  2.4262
  2.4262  2.2079  2.2079  2.1263  2.2945  2.2945  2.3791

  free energy =  -0.656125699065E+02  energy without entropy=  -0.656147762015E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1603
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.4687: real time    0.4688
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.7122: real time    0.7122

 eigenvalue-minimisations  :   118
 total energy-change (2. order) :-0.7709546E-05  (-0.6597489E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6068872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8518
  4.8318  3.2847  1.2523  1.2523  0.5188  0.5188  0.7400  0.8147  0.8147  0.9113
  0.9113  1.0109  1.2211  1.2211  1.1828  1.1828  1.5469  1.5469  1.7136  1.7136
  1.6868  2.1214  2.1214  2.6437  2.6437  2.4744  2.4744  2.5844  2.5844  2.5602
  2.5469  2.2136  2.2136  2.1083  2.2758  2.2758  2.2665  2.3826

  free energy =  -0.656125776161E+02  energy without entropy=  -0.656147839621E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1662: real time    0.1662
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5128: real time    0.5128
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.7636: real time    0.7636

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.4240231E-05  (-0.6549957E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6068874 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8470
  4.9270  3.2867  1.1142  1.1142  0.5083  0.5083  0.9838  0.9838  0.7482  0.7967
  0.7967  1.1453  1.1453  0.9981  1.1087  1.1087  1.4239  1.6042  1.6042  1.7493
  1.7493  2.8466  1.7951  2.0482  2.0482  2.6007  2.6007  2.6245  2.5701  2.5701
  2.5259  2.2887  2.2887  2.2335  2.2335  2.2390  2.3597  2.3597  2.3966

  free energy =  -0.656125818563E+02  energy without entropy=  -0.656147885763E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1645: real time    0.1645
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5731: real time    0.5731
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.8209: real time    0.8209

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2539994E-05  (-0.1903440E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6068874 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9065
  4.6594  0.3741  3.1243  0.5870  1.2383  1.2383  0.8719  0.8719  0.7700  2.0091
  2.0091  1.0239  1.0973  1.0973  1.3176  1.6298  1.6298  1.4666  1.6470  1.9384
  1.9384  2.8127  2.1352  2.1352  2.6400  2.6400  2.6273  2.6273  2.3052  2.3052
  2.3982  2.3982  2.4716  2.3950  2.2974

  free energy =  -0.656125843963E+02  energy without entropy=  -0.656147911232E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1644: real time    0.1644
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.4853: real time    0.4853
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0247: real time    0.0247
    --------------------------------------------
      LOOP:  cpu time    0.7379: real time    0.7379

 eigenvalue-minimisations  :   124
 total energy-change (2. order) :-0.1796632E-05  (-0.5340265E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6068873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9157
  4.8732  2.1181  2.1181  0.5746  0.5746  1.2906  1.2906  0.7343  0.7343  0.9895
  0.9895  0.9283  0.9283  3.2197  1.1496  1.5287  1.5287  1.6406  1.6406  1.7008
  2.8247  2.0342  2.0342  2.1275  2.1275  2.6519  2.6519  2.3821  2.3821  2.6307
  2.5236  2.4771  2.4771  2.3457  2.3457  2.3966

  free energy =  -0.656125861929E+02  energy without entropy=  -0.656147928182E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1641: real time    0.1641
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5210: real time    0.5210
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6871: real time    0.6871

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.9245005E-06  (-0.2862518E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6068873 magnetization 

  free energy =  -0.656125871174E+02  energy without entropy=  -0.656147936121E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0131: real time    0.0131
    FORNL :  cpu time    0.1628: real time    0.1628
    STRESS:  cpu time    0.4367: real time    0.4367
    FORCOR:  cpu time    0.1678: real time    0.1678
    FORHAR:  cpu time    0.0432: real time    0.0432
    MIXING:  cpu time    0.0255: real time    0.0256
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53771

 E6    (eV) :    -0.3702
 E8    (eV) :    -0.1675
 % E8        : 31.15
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4714.92596  4808.90270 -5629.37723   137.53976    -1.05310    -0.73547
  Hartree  4707.26197  4738.56828 -4577.92713    59.95390    -0.36861    -0.75107
  E(xc)    -113.36490  -113.21655  -117.43836     0.52401     0.00092    -0.00097
  Local   -9773.83415 -9888.90713  9810.04020  -186.24033     1.25332     1.68471
  n-local   -16.70193   -18.42020   -19.54270     1.10590    -0.01172    -0.02402
  augment    -2.20904    -2.24001    -2.13095    -0.05876     0.00069    -0.00137
  Kinetic   439.10441   444.53420   526.76611   -16.62014     0.04891    -0.14492
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.38041    -0.29265    -0.00138     0.02116     0.00059    -0.00106
  -------------------------------------------------------------------------------------
  Total     -35.81574   -21.68901    -0.22909    -3.77450    -0.12900     0.02583
  in kB    -102.40616   -62.01431    -0.65502   -10.79225    -0.36885     0.07385
  external pressure =      -55.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      6.65 kB
  total pressure  =    -48.38 kB
  Total+kin.   -86.948     -57.779      -0.411     -12.753       0.052       0.090


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.15029807 eV

  energy  without entropy=      -66.15250457  energy(sigma->0) =      -66.15084970
  enthalpy is  TOTEN    =       -66.15026310 eV   P V=        0.00003497

 d Force = 0.2151423E+00[ 0.153E+00, 0.277E+00]  d Energy = 0.2167846E+00-0.164E-02
 d Force =-0.5029845E+00[-0.110E+01, 0.914E-01]  d Ewald  =-0.4923846E+00-0.106E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1670: real time    0.1670


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.150263  see above
  kinetic energy EKIN   =         3.525489
  kin. lattice  EKIN_LAT=         0.000000  (temperature 3409.28 K)
  nose potential ES     =         0.173248
  nose kinetic   EPS    =         0.655860
  ---------------------------------------------------
  total energy   ETOTAL =       -61.795667 eV

  maximum distance moved by ions :      0.84E-02

    WAVPRE:  cpu time    0.0368: real time    0.0368
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0382: real time    0.0382
     LOOP+:  cpu time   11.4915: real time   11.4917


--------------------------------------- Iteration    170(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6230: real time    0.6231
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8469: real time    0.8470

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1130144E+00  (-0.1325454E+01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6065748 magnetization 

  free energy =  -0.657256005564E+02  energy without entropy=  -0.657318531978E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7544: real time    0.7545
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0272: real time    0.0272
    --------------------------------------------
      LOOP:  cpu time    0.9974: real time    0.9974

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1003896E-01  (-0.2439165E-01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6077493 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8947
  5.0640  3.2594  0.5036  0.5036  1.9859  1.9859  0.6743  0.6743  1.2274  1.2274
  0.9052  0.9052  0.9197  1.0396  1.0396  1.2357  1.3811  1.5686  1.5686  1.6413
  1.6413  2.8812  2.0376  2.0376  2.6326  2.6326  2.1102  2.1102  2.3791  2.3791
  2.6479  2.6479  2.5884  2.5487  2.2526  2.3813  2.3813  2.3973

  free energy =  -0.657356395161E+02  energy without entropy=  -0.657421569911E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1588: real time    0.1589
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7293: real time    0.7297
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0566
    MIXING:  cpu time    0.0296: real time    0.0296
    --------------------------------------------
      LOOP:  cpu time    0.9763: real time    0.9767

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.1569357E-02  (-0.1521170E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6078339 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8706
  5.1235  3.3253  0.5227  0.5553  0.5553  0.8285  0.8285  1.8746  1.8746  0.8383
  0.8383  0.8304  1.2906  1.2906  1.0907  1.0907  1.2073  1.7092  1.7092  1.4948
  1.4948  1.6586  2.8755  1.9407  1.9407  2.6232  2.6232  2.3769  2.3769  2.6475
  2.6475  2.5805  2.5805  2.1278  2.1278  2.3758  2.3758  2.3032  2.3980

  free energy =  -0.657372088731E+02  energy without entropy=  -0.657436653123E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1588: real time    0.1588
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8095: real time    0.8099
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0294: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time    1.0563: real time    1.0567

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.8384104E-04  (-0.5108352E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6078596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9031
  4.8798  0.5357  0.9333  0.9333  0.7346  0.7346  0.7736  0.7736  1.3607  1.3607
  1.8725  1.8725  1.1423  1.1423  3.0737  1.3338  1.4975  1.4975  2.4531  2.4531
  2.5443  2.5443  2.6770  2.6032  2.6032  1.9307  1.9744  2.1316  2.1316  2.1946
  2.1946  2.5633  2.4012  2.4012  2.3569

  free energy =  -0.657372927141E+02  energy without entropy=  -0.657437367413E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8261: real time    0.8266
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0576: real time    0.0576
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    1.0694: real time    1.0698

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.1695865E-05  (-0.1376927E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6078585 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9096
  4.9326  3.1230  0.8014  0.8014  0.6382  0.7180  0.7180  0.8825  0.8825  1.8863
  1.8863  1.3897  1.3897  1.1365  1.1365  1.5390  1.5390  1.4608  1.5676  2.6957
  2.4768  2.4768  2.6360  2.5701  2.5701  1.9644  2.5693  2.1592  2.1592  2.2878
  2.2878  2.1105  2.1623  2.4127  2.4127  2.3666

  free energy =  -0.657372910183E+02  energy without entropy=  -0.657437426455E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1573
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5387: real time    0.5387
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.7804: real time    0.7804

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1695203E-05  (-0.1402345E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6078566 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9098
  4.9341  3.3573  0.6404  0.6404  0.6329  0.8401  0.8401  0.9333  0.9333  0.9479
  1.0081  1.3926  1.3926  1.9265  1.9265  1.2567  1.4486  1.5021  1.5021  2.8674
  1.9440  1.9440  2.4779  2.4779  2.0469  2.5641  2.5641  2.2132  2.2132  2.5623
  2.5623  2.4984  2.2334  2.3463  2.3463  2.3809  2.3642

  free energy =  -0.657372927135E+02  energy without entropy=  -0.657437415902E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.4777: real time    0.4778
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.7224: real time    0.7226

 eigenvalue-minimisations  :   118
 total energy-change (2. order) :-0.9890568E-05  (-0.5212300E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6078567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9061
  5.0730  3.3806  0.6257  0.6257  0.6716  0.7425  0.7425  0.9163  0.9163  1.2925
  1.2925  1.9728  1.9728  1.0474  1.1844  1.1844  2.9518  1.4455  1.4455  1.5820
  1.5820  1.9563  1.9563  2.4337  2.4337  2.6180  2.6180  2.0692  2.0692  2.5316
  2.5316  2.5570  2.3283  2.3283  2.4003  2.3454  2.3454  2.2599

  free energy =  -0.657373026040E+02  energy without entropy=  -0.657437538803E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1606
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5291: real time    0.5292
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6917: real time    0.6918

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.6567211E-06  (-0.1614514E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6078567 magnetization 

  free energy =  -0.657373032608E+02  energy without entropy=  -0.657437561598E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0559: real time    0.0559
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1622: real time    0.1622
    STRESS:  cpu time    0.4418: real time    0.4419
    FORCOR:  cpu time    0.1666: real time    0.1666
    FORHAR:  cpu time    0.0430: real time    0.0431
    MIXING:  cpu time    0.0286: real time    0.0286
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53565

 E6    (eV) :    -0.3688
 E8    (eV) :    -0.1668
 % E8        : 31.14
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4725.66981  4800.63021 -5629.59702   132.26142    -1.88133     0.40446
  Hartree  4710.72971  4736.74688 -4577.38604    58.56924    -0.76831    -0.21194
  E(xc)    -113.34790  -113.25723  -117.45461     0.51438    -0.00112     0.00141
  Local   -9787.44720 -9879.71202  9809.78567  -180.28773     2.44443     0.04464
  n-local   -16.78007   -18.60139   -19.61435     1.12554    -0.01200    -0.02803
  augment    -2.21099    -2.23647    -2.13552    -0.05434     0.00080    -0.00118
  Kinetic   437.67113   446.07737   526.80236   -16.08169     0.06337    -0.17213
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.37191    -0.25333    -0.00139     0.03354    -0.00015    -0.00088
  -------------------------------------------------------------------------------------
  Total     -36.70507   -21.22362    -0.21855    -3.91966    -0.15431     0.03635
  in kB    -104.94899   -60.68366    -0.62488   -11.20730    -0.44121     0.10392
  external pressure =      -55.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      6.81 kB
  total pressure  =    -48.60 kB
  Total+kin.   -89.667     -55.790      -0.356     -12.908      -0.005       0.159


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.27295692 eV

  energy  without entropy=      -66.27940982  energy(sigma->0) =      -66.27457014
  enthalpy is  TOTEN    =       -66.27292195 eV   P V=        0.00003497

 d Force = 0.1200498E+00[ 0.436E-01, 0.197E+00]  d Energy = 0.1226588E+00-0.261E-02
 d Force =-0.2262958E+01[-0.292E+01,-0.160E+01]  d Ewald  =-0.2251567E+01-0.114E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1601


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.272922  see above
  kinetic energy EKIN   =         3.555997
  kin. lattice  EKIN_LAT=         0.000000  (temperature 3438.78 K)
  nose potential ES     =         0.181043
  nose kinetic   EPS    =         0.737895
  ---------------------------------------------------
  total energy   ETOTAL =       -61.797987 eV

  maximum distance moved by ions :      0.78E-02


 mean value of Nose-termostat <S>:     0.253 mean value of <T> :  2629.603
 mean temperature <T/S>/<1/S>  :  2552.111

    WAVPRE:  cpu time    0.0356: real time    0.0357
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0380: real time    0.0381
     LOOP+:  cpu time    8.2921: real time    8.2944


--------------------------------------- Iteration    171(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1605
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6278: real time    0.6281
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8528: real time    0.8531

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1361161E-01  (-0.1340087E+01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6089536 magnetization 

  free energy =  -0.657236909934E+02  energy without entropy=  -0.657366880252E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7596: real time    0.7597
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0552
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.0019: real time    1.0020

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.7757927E-02  (-0.2516930E-01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6100823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8051
  3.3556  0.5930  0.5930  0.7080  0.7080  0.8511  0.8511  1.2860  1.2860  1.0878
  1.0878  1.7147  1.7147  1.1613  1.3078  1.4509  1.4509  1.4508  2.6702  2.6702
  1.8312  2.7724  2.7179  2.5514  2.5514  2.4796  2.4796  2.0491  2.1272  2.1272
  2.4012  2.4012  2.2375  2.2375  2.2145

  free energy =  -0.657314489204E+02  energy without entropy=  -0.657443841866E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1707: real time    0.1712
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7628: real time    0.7632
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    1.0171: real time    1.0180

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.1655737E-02  (-0.1634401E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6102753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7831
  3.3427  0.5627  0.5627  0.6340  0.6340  0.8851  0.8851  1.2092  1.2092  1.0153
  1.0893  1.0893  1.1210  1.8273  1.8273  1.4425  1.4425  1.3583  1.4525  2.6521
  2.6521  2.7784  2.7499  2.5078  2.5078  2.5630  2.5197  1.9456  2.3774  2.3774
  2.2827  2.0708  2.1445  2.1445  2.1633  2.1633

  free energy =  -0.657331046575E+02  energy without entropy=  -0.657460419385E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1556: real time    0.1556
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7911: real time    0.7911
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    1.0318: real time    1.0318

 eigenvalue-minimisations  :   242
 total energy-change (2. order) :-0.8982587E-04  (-0.5546435E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6103015 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7632
  3.3426  0.8654  0.8654  0.6474  0.6474  0.5775  0.5775  0.7128  0.8994  1.2784
  1.2784  1.0819  1.0819  1.8333  1.8333  1.1334  1.4176  1.4176  1.4488  1.4488
  2.8737  2.7456  2.5598  2.5598  1.9721  1.9721  2.1500  2.1500  2.5555  2.5555
  2.5337  2.4466  2.4466  2.3085  2.3085  2.3790  2.3321

  free energy =  -0.657331944834E+02  energy without entropy=  -0.657461310890E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1562
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8306: real time    0.8306
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.0713: real time    1.0713

 eigenvalue-minimisations  :   258
 total energy-change (2. order) : 0.2777951E-05  (-0.1240665E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6102994 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7772
  3.3364  1.5075  1.5075  0.4949  0.6498  0.6498  0.7531  0.7531  0.7777  0.9060
  0.9060  0.9016  1.4933  1.4933  1.1891  1.2970  1.3960  1.3960  1.6441  1.6441
  1.6770  1.9564  1.9564  2.5211  2.5211  2.7906  2.7906  2.2235  2.2235  2.5118
  2.5118  2.5636  2.5636  2.4738  2.4738  2.4325  2.3240  2.3240

  free energy =  -0.657331917054E+02  energy without entropy=  -0.657461286489E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1530: real time    0.1530
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6139: real time    0.6140
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    0.8542: real time    0.8543

 eigenvalue-minimisations  :   170
 total energy-change (2. order) :-0.1236126E-04  (-0.2284474E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6102976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7728
  3.3366  1.5518  1.5518  0.5626  0.5626  0.5433  0.8633  0.8633  3.0410  0.8167
  0.8167  0.7839  0.9966  0.9966  1.3388  1.3388  1.2533  1.2533  1.4494  1.4494
  1.6303  1.6303  1.9692  1.9692  2.7485  2.5400  2.5400  2.1143  2.2032  2.2032
  2.5098  2.5098  2.5686  2.5445  2.5445  2.3413  2.3413  2.4317  2.4317

  free energy =  -0.657332040667E+02  energy without entropy=  -0.657461420687E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1545: real time    0.1545
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5261: real time    0.5261
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.7663: real time    0.7663

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2245221E-05  (-0.3157134E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6102973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8232
  3.4616  0.5202  0.6700  0.6700  0.6785  0.7543  0.9278  0.9278  1.3193  1.3193
  1.2903  1.2903  1.4963  1.4963  1.9911  1.9911  1.4421  1.5166  1.6823  2.7005
  2.6827  2.6827  1.9224  2.1113  2.1113  2.4112  2.4112  2.5475  2.5475  2.5245
  2.5245  2.4393  2.2596  2.2596  2.2307

  free energy =  -0.657332063119E+02  energy without entropy=  -0.657461442031E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5232: real time    0.5232
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    0.7654: real time    0.7654

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1042623E-05  (-0.1688419E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6102984 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8242
  3.5596  0.5186  0.6722  0.6722  0.6905  0.6905  0.9004  0.9004  1.2866  1.2866
  1.1564  1.1564  1.1994  1.5318  1.5318  1.5446  1.5446  2.1303  2.1303  2.4571
  2.4571  1.9186  2.0114  2.0114  2.7016  2.7016  2.6043  2.6043  2.4893  2.4893
  2.4667  2.4667  2.3323  2.3323  2.2613  2.2613

  free energy =  -0.657332073545E+02  energy without entropy=  -0.657461451807E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1604
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5518: real time    0.5518
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7142: real time    0.7142

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1711978E-06  (-0.5213627E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6102984 magnetization 

  free energy =  -0.657332075257E+02  energy without entropy=  -0.657461453336E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0557: real time    0.0557
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1636: real time    0.1636
    STRESS:  cpu time    0.4563: real time    0.4563
    FORCOR:  cpu time    0.1641: real time    0.1641
    FORHAR:  cpu time    0.0456: real time    0.0456
    MIXING:  cpu time    0.0261: real time    0.0261
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53346

 E6    (eV) :    -0.3674
 E8    (eV) :    -0.1661
 % E8        : 31.13
    FORVDW:  cpu time    0.0053: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4737.34407  4793.24105 -5629.82831   126.64790    -2.71519     1.58708
  Hartree  4714.72766  4735.64082 -4576.56536    57.11254    -1.17182     0.32279
  E(xc)    -113.39517  -113.35901  -117.53408     0.50130    -0.00341     0.00377
  Local   -9802.00621 -9871.94060  9808.93953  -173.92442     3.65464    -1.61617
  n-local   -16.91404   -18.80902   -19.74243     1.12865    -0.01093    -0.03308
  augment    -2.22603    -2.24327    -2.14555    -0.05066     0.00094    -0.00124
  Kinetic   436.85056   448.02423   527.28791   -15.32546     0.07407    -0.20012
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.35125    -0.20687    -0.00138     0.04955    -0.00091    -0.00057
  -------------------------------------------------------------------------------------
  Total     -36.58807   -20.27030    -0.20732    -3.86061    -0.17260     0.06246
  in kB    -104.61446   -57.95786    -0.59278   -11.03845    -0.49351     0.17858
  external pressure =      -54.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      6.76 kB
  total pressure  =    -47.63 kB
  Total+kin.   -89.939     -52.647      -0.296     -12.396      -0.052       0.264


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.26666766 eV

  energy  without entropy=      -66.27960547  energy(sigma->0) =      -66.26990211
  enthalpy is  TOTEN    =       -66.26663268 eV   P V=        0.00003497

 d Force =-0.1000572E-01[-0.104E+00, 0.842E-01]  d Energy =-0.6289262E-02-0.372E-02
 d Force =-0.4065859E+01[-0.477E+01,-0.336E+01]  d Ewald  =-0.4053812E+01-0.120E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1633: real time    0.1633


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.266633  see above
  kinetic energy EKIN   =         3.453120
  kin. lattice  EKIN_LAT=         0.000000  (temperature 3339.30 K)
  nose potential ES     =         0.189295
  nose kinetic   EPS    =         0.823995
  ---------------------------------------------------
  total energy   ETOTAL =       -61.800223 eV

  maximum distance moved by ions :      0.73E-02

    WAVPRE:  cpu time    0.0356: real time    0.0356
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    9.2423: real time    9.2438


--------------------------------------- Iteration    172(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6303: real time    0.6303
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8557: real time    0.8557

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1709382E+00  (-0.1300122E+01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6129638 magnetization 

  free energy =  -0.655622692034E+02  energy without entropy=  -0.655746539846E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7470: real time    0.7470
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0283: real time    0.0283
    --------------------------------------------
      LOOP:  cpu time    0.9905: real time    0.9905

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.3821327E-02  (-0.2529734E-01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6139009 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7960
  3.5380  1.2965  1.2965  0.5527  0.5527  0.6308  0.6308  0.7201  0.9112  0.9112
  0.9008  1.3230  1.3230  1.1040  1.2744  2.8988  1.4682  1.4682  1.5850  1.5850
  2.1126  2.1126  1.9249  1.9249  2.5041  2.5041  2.6511  2.6175  2.6175  2.4917
  2.4917  2.4754  2.4754  2.3200  2.3200  2.2136  2.2136  2.3069

  free energy =  -0.655660905300E+02  energy without entropy=  -0.655780510821E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1582: real time    0.1582
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.7824: real time    0.7824
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0576: real time    0.0576
    MIXING:  cpu time    0.0302: real time    0.0302
    --------------------------------------------
      LOOP:  cpu time    1.0307: real time    1.0307

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.1988037E-02  (-0.1824497E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6141610 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7771
  3.5504  0.4081  0.5533  0.6415  0.6415  1.2709  1.2709  0.7705  0.9033  0.9033
  0.9244  0.9244  1.1231  1.2916  1.2916  2.9380  1.3190  1.6068  1.6068  1.5563
  1.5563  1.8425  2.0792  2.0792  1.9568  2.5269  2.5269  2.6512  2.6208  2.6208
  2.5061  2.5061  2.2291  2.2291  2.4829  2.3170  2.3170  2.3576  2.4046

  free energy =  -0.655680785666E+02  energy without entropy=  -0.655800264830E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1598
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8575: real time    0.8575
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    1.1032: real time    1.1032

 eigenvalue-minimisations  :   274
 total energy-change (2. order) :-0.8413104E-04  (-0.5882096E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6141780 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8247
  3.4289  0.5114  0.5114  0.6826  0.6826  1.1019  1.1019  0.8325  1.0082  1.0082
  1.3445  1.3445  1.2050  2.2414  2.2414  1.4764  1.4764  1.5431  2.0817  2.0817
  1.7875  1.9798  2.7634  2.1217  2.6549  2.6549  2.6394  2.3506  2.3506  2.5098
  2.5098  2.3317  2.4367  2.4336  2.4336

  free energy =  -0.655681626977E+02  energy without entropy=  -0.655801067420E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1552: real time    0.1552
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8299: real time    0.8299
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0268: real time    0.0268
    --------------------------------------------
      LOOP:  cpu time    1.0702: real time    1.0702

 eigenvalue-minimisations  :   258
 total energy-change (2. order) :-0.8202190E-05  (-0.9771567E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6141796 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8302
  3.4403  0.4459  0.6355  0.6355  0.7672  0.7672  0.8754  1.1545  1.1545  1.0215
  1.3321  1.3321  1.1988  2.2947  2.2947  1.3654  1.5501  1.5501  1.5751  1.9658
  1.9658  1.9182  2.7355  2.7355  2.0435  2.6567  2.6567  2.5303  2.5303  2.3832
  2.3832  2.3111  2.4424  2.4424  2.3974  2.3974

  free energy =  -0.655681708998E+02  energy without entropy=  -0.655801122273E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6747: real time    0.6747
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0579: real time    0.0579
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.9219: real time    0.9220

 eigenvalue-minimisations  :   196
 total energy-change (2. order) :-0.2241954E-05  (-0.3874090E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6141751 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8208
  3.4690  0.4069  0.6338  0.6338  0.7277  0.7277  1.1966  1.1966  0.9593  0.9593
  1.3195  1.3195  1.1092  1.1092  1.3369  2.2840  2.2840  1.5566  1.5566  1.9875
  1.9875  2.8314  1.8372  2.7354  2.0919  2.0919  2.1854  2.6583  2.6388  2.3821
  2.3821  2.4749  2.4749  2.5163  2.5003  2.3830  2.4263

  free energy =  -0.655681731418E+02  energy without entropy=  -0.655801201415E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5382: real time    0.5382
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.7834: real time    0.7834

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1439779E-04  (-0.9954166E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6141750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8213
  3.4670  0.3164  0.6347  0.6347  0.7326  0.8502  0.8502  1.3476  1.3476  0.9961
  0.9961  1.3367  1.3367  1.1221  1.1221  2.2695  2.2695  1.5481  1.5481  1.5456
  1.9042  1.9042  1.8585  2.8179  2.0694  2.7256  2.3715  2.3715  2.3374  2.3374
  2.6566  2.6394  2.6027  2.5751  2.5100  2.3720  2.4415  2.4415

  free energy =  -0.655681875396E+02  energy without entropy=  -0.655801358777E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1586
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5611: real time    0.5612
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.8048: real time    0.8051

 eigenvalue-minimisations  :   150
 total energy-change (2. order) :-0.1227989E-04  (-0.7782349E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6141756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8234
  3.4813  0.5404  0.5404  0.6553  0.6553  0.6743  1.2566  1.2566  1.0601  1.0601
  0.9779  0.9779  0.9603  1.3862  1.3862  1.1381  1.5538  1.5538  2.0050  2.0050
  2.2581  2.2581  1.7691  2.7973  2.7973  2.0941  2.7112  2.2170  2.2170  2.4814
  2.4814  2.6502  2.6394  2.3648  2.3648  2.5214  2.4522  2.4522  2.4610

  free energy =  -0.655681998195E+02  energy without entropy=  -0.655801486380E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1578
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.5249: real time    0.5251
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0293: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    0.7683: real time    0.7684

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.5586590E-05  (-0.4330754E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6141750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8823
  3.5741  0.6011  0.6011  0.7042  0.8081  0.8989  0.8989  1.3424  1.3424  3.2139
  1.2230  1.3588  1.3588  1.7292  1.7292  1.4053  1.5946  1.5946  2.1243  2.1243
  1.9631  1.9631  2.7693  2.1232  2.1601  2.3095  2.3095  2.6334  2.6134  2.5404
  2.5404  2.4192  2.4192  2.3834  2.5058

  free energy =  -0.655682054061E+02  energy without entropy=  -0.655801548716E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1840: real time    0.1841
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5752: real time    0.5753
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7612: real time    0.7614

 eigenvalue-minimisations  :   156
 total energy-change (2. order) : 0.1786248E-06  (-0.4742160E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6141750 magnetization 

  free energy =  -0.655682052274E+02  energy without entropy=  -0.655801546884E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1626: real time    0.1626
    STRESS:  cpu time    0.4377: real time    0.4377
    FORCOR:  cpu time    0.1629: real time    0.1629
    FORHAR:  cpu time    0.0432: real time    0.0432
    MIXING:  cpu time    0.0260: real time    0.0260
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53105

 E6    (eV) :    -0.3658
 E8    (eV) :    -0.1653
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4749.74859  4786.78964 -5630.05262   121.05108    -3.55671     2.81902
  Hartree  4719.15517  4735.29842 -4575.48604    55.63720    -1.57644     0.85239
  E(xc)    -113.50894  -113.52283  -117.67815     0.48561    -0.00593     0.00622
  Local   -9817.12203 -9865.70423  9807.49317  -167.46288     4.88273    -3.29619
  n-local   -17.08500   -19.02851   -19.92494     1.11793    -0.00776    -0.03873
  augment    -2.25553    -2.26144    -2.16077    -0.04805     0.00086    -0.00142
  Kinetic   436.72022   450.35329   528.23445   -14.44470     0.07877    -0.23124
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.31899    -0.15416    -0.00136     0.06929    -0.00172    -0.00017
  -------------------------------------------------------------------------------------
  Total     -35.28416   -18.84747    -0.19390    -3.59450    -0.18619     0.10988
  in kB    -100.88623   -53.88964    -0.55440   -10.27759    -0.53238     0.31416
  external pressure =      -51.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      6.43 kB
  total pressure  =    -45.35 kB
  Total+kin.   -87.322     -48.501      -0.229     -11.272      -0.099       0.416


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.09925280 eV

  energy  without entropy=      -66.11120226  energy(sigma->0) =      -66.10224016
  enthalpy is  TOTEN    =       -66.09921782 eV   P V=        0.00003497

 d Force =-0.1725071E+00[-0.286E+00,-0.590E-01]  d Energy =-0.1674149E+00-0.509E-02
 d Force =-0.5741068E+01[-0.646E+01,-0.503E+01]  d Ewald  =-0.5728790E+01-0.123E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1626: real time    0.1626


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.099218  see above
  kinetic energy EKIN   =         3.189671
  kin. lattice  EKIN_LAT=         0.000000  (temperature 3084.53 K)
  nose potential ES     =         0.197990
  nose kinetic   EPS    =         0.909782
  ---------------------------------------------------
  total energy   ETOTAL =       -61.801775 eV

  maximum distance moved by ions :      0.71E-02

    WAVPRE:  cpu time    0.0362: real time    0.0362
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0383: real time    0.0383
     LOOP+:  cpu time   10.2372: real time   10.2379


--------------------------------------- Iteration    173(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1974: real time    0.1976
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.7301: real time    0.7303
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0598: real time    0.0598
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.9965: real time    0.9969

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.3443144E+00  (-0.1190249E+01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6183323 magnetization 

  free energy =  -0.652238910007E+02  energy without entropy=  -0.652351087387E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1693: real time    0.1693
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7764: real time    0.7764
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0596: real time    0.0596
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    1.0335: real time    1.0335

 eigenvalue-minimisations  :   240
 total energy-change (2. order) : 0.4543443E-03  (-0.2472893E-01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6190501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8590
  3.7478  0.6315  0.6315  3.2345  0.7493  0.7493  0.7487  1.3014  1.3014  0.9508
  0.9508  1.0433  1.3119  1.3119  1.3727  1.3727  1.7937  1.7937  1.6608  2.1239
  2.1239  1.9130  2.0127  2.0127  2.6638  2.6638  2.1607  2.2380  2.2380  2.6121
  2.5817  2.5817  2.4366  2.4366  2.4585  2.4585  2.4075

  free energy =  -0.652234366564E+02  energy without entropy=  -0.652335220028E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1647: real time    0.1647
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7193: real time    0.7193
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0284: real time    0.0284
    --------------------------------------------
      LOOP:  cpu time    0.9694: real time    0.9694

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.1816209E-02  (-0.1778552E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6192096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8444
  3.7866  3.2342  0.6389  0.6389  0.7108  0.7108  1.2180  1.2180  0.7454  0.9424
  0.9424  1.0438  1.2812  1.2812  1.2215  1.3317  1.5094  1.5094  1.6609  2.2317
  2.2317  1.9202  2.0185  2.0185  1.9900  2.2304  2.2304  2.6628  2.6628  2.6035
  2.6035  2.6174  2.2250  2.4409  2.4409  2.4586  2.4586  2.4177

  free energy =  -0.652252528649E+02  energy without entropy=  -0.652353233387E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1606
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8276: real time    0.8276
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    1.0737: real time    1.0737

 eigenvalue-minimisations  :   260
 total energy-change (2. order) :-0.1055330E-03  (-0.5193654E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6192438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8356
  3.7864  3.2272  0.6481  0.6481  1.2299  1.2299  0.7393  0.7393  0.7949  0.7949
  0.9929  0.9929  1.3560  1.3560  1.6000  1.6000  1.2465  1.2465  1.3218  1.4632
  2.2177  2.2177  2.6477  2.6477  2.6436  2.6038  2.6038  2.4316  2.4316  2.4579
  2.4579  2.4187  1.9356  2.2059  2.2059  2.2068  2.2068  1.9809  2.0533

  free energy =  -0.652253583980E+02  energy without entropy=  -0.652354586085E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1655: real time    0.1655
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7927: real time    0.7928
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    1.0443: real time    1.0444

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1949000E-04  (-0.3298752E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6192379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8882
  3.8317  0.6122  0.8024  0.8024  0.8683  0.8683  1.0735  1.0735  0.9994  1.2177
  1.2846  1.2846  1.3474  2.9966  1.6433  1.6433  1.7958  1.7958  2.1070  2.1070
  1.9217  2.1799  2.2253  2.2253  2.3280  2.3280  2.5876  2.5876  2.6691  2.4410
  2.4410  2.5514  2.5514  2.4952  2.4001

  free energy =  -0.652253778880E+02  energy without entropy=  -0.652354919847E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1644: real time    0.1645
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6832: real time    0.6836
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8496: real time    0.8501

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.3179011E-06  (-0.3039199E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6192379 magnetization 

  free energy =  -0.652253782059E+02  energy without entropy=  -0.652354892631E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1665: real time    0.1665
    STRESS:  cpu time    0.4391: real time    0.4391
    FORCOR:  cpu time    0.1637: real time    0.1637
    FORHAR:  cpu time    0.0443: real time    0.0443
    MIXING:  cpu time    0.0245: real time    0.0245
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52844

 E6    (eV) :    -0.3640
 E8    (eV) :    -0.1644
 % E8        : 31.11
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4762.52330  4781.25231 -5630.24963   115.70620    -4.41122     4.08794
  Hartree  4723.81644  4735.61223 -4574.18870    54.23554    -1.97534     1.37497
  E(xc)    -113.68041  -113.73881  -117.87717     0.46837    -0.00864     0.00879
  Local   -9832.24884 -9860.89089  9805.51219  -161.19203     6.11754    -4.97920
  n-local   -17.27078   -19.24130   -20.14602     1.09309    -0.00246    -0.04338
  augment    -2.30003    -2.28872    -2.18006    -0.04738     0.00074    -0.00192
  Kinetic   437.30507   452.89805   529.56618   -13.47906     0.08612    -0.27089
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.27718    -0.09777    -0.00134     0.09225    -0.00260     0.00028
  -------------------------------------------------------------------------------------
  Total     -32.75009   -17.11254    -0.18220    -3.12303    -0.19587     0.17660
  in kB     -93.64071   -48.92904    -0.52097    -8.92952    -0.56004     0.50494
  external pressure =      -47.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      5.77 kB
  total pressure  =    -41.93 kB
  Total+kin.   -81.771     -43.848      -0.170      -9.623      -0.154       0.597


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.75381775 eV

  energy  without entropy=      -65.76392881  energy(sigma->0) =      -65.75634552
  enthalpy is  TOTEN    =       -65.75378278 eV   P V=        0.00003497

 d Force =-0.3513810E+00[-0.481E+00,-0.222E+00]  d Energy =-0.3454350E+00-0.595E-02
 d Force =-0.7051822E+01[-0.772E+01,-0.638E+01]  d Ewald  =-0.7040352E+01-0.115E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -65.753783  see above
  kinetic energy EKIN   =         2.756341
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2665.48 K)
  nose potential ES     =         0.207091
  nose kinetic   EPS    =         0.989441
  ---------------------------------------------------
  total energy   ETOTAL =       -61.800910 eV

  maximum distance moved by ions :      0.65E-02

    WAVPRE:  cpu time    0.0357: real time    0.0357
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    7.1146: real time    7.1156


--------------------------------------- Iteration    174(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1741: real time    0.1741
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6260: real time    0.6262
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0598: real time    0.0598
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8683: real time    0.8684

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.4938646E+00  (-0.1000427E+01)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6243900 magnetization 

  free energy =  -0.647315132434E+02  energy without entropy=  -0.647412536267E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1635: real time    0.1636
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7589: real time    0.7590
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    1.0050: real time    1.0051

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.4218897E-02  (-0.2172224E-01)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6249014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8567
  3.8488  0.5954  0.5954  1.2329  1.2329  0.8116  0.8116  0.8770  0.8770  0.9328
  0.9328  1.2731  1.2731  1.2430  3.0875  1.6117  1.6117  1.6045  1.8544  1.8544
  1.9085  2.1793  2.1793  2.3346  2.3346  2.1460  2.4751  2.4751  2.3348  2.3348
  2.5619  2.5619  2.6490  2.5685  2.4722  2.5103  2.5103

  free energy =  -0.647272943461E+02  energy without entropy=  -0.647352804996E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1645: real time    0.1645
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7378: real time    0.7378
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.9872: real time    0.9872

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1970273E-02  (-0.1872156E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6249617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8396
  3.8509  1.2135  1.2135  0.5973  0.5973  0.6803  0.7929  0.7929  0.8904  0.8904
  1.0458  1.1104  1.2693  1.2693  3.0864  1.3979  1.5767  1.5767  1.8853  1.8853
  1.7806  1.7806  2.2325  2.2325  2.1419  2.3351  2.3351  2.5246  2.5246  2.3208
  2.3208  2.6499  2.5675  2.5675  2.5761  2.5092  2.4409  2.4409

  free energy =  -0.647292646189E+02  energy without entropy=  -0.647372061240E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8120: real time    0.8120
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    1.0590: real time    1.0590

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.6584866E-04  (-0.4485106E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6249832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8320
  3.8848  1.0437  1.0437  0.6220  0.6220  0.7956  0.7956  0.8215  0.8745  0.8745
  0.9207  0.9207  3.0457  1.2556  1.2556  1.3854  1.8349  1.8349  1.6076  1.6076
  1.7542  1.7542  2.0622  2.2208  2.2208  2.3585  2.3585  2.6692  2.5231  2.5231
  2.5697  2.5697  2.5700  2.5086  2.4453  2.4453  2.3369  2.3369  2.1728

  free energy =  -0.647293304676E+02  energy without entropy=  -0.647372705463E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7277: real time    0.7277
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0748: real time    0.0749
    MIXING:  cpu time    0.0304: real time    0.0304
    --------------------------------------------
      LOOP:  cpu time    0.9949: real time    0.9949

 eigenvalue-minimisations  :   218
 total energy-change (2. order) : 0.1045474E-05  (-0.8712696E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6249848 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8193
  3.4128  1.0509  1.0509  0.6256  0.7981  0.7981  0.7683  0.7683  0.9101  0.9101
  1.1078  1.4208  1.4208  1.4205  1.4205  2.0227  2.0227  1.7493  1.7493  2.7933
  2.0068  2.0068  2.0465  2.3284  2.3284  2.2873  2.2873  2.5374  2.5374  2.4219
  2.4219  2.6262  2.5763  2.4991  2.5434

  free energy =  -0.647293294221E+02  energy without entropy=  -0.647372817765E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1602: real time    0.1602
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7007: real time    0.7007
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0567: real time    0.0567
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    0.9448: real time    0.9448

 eigenvalue-minimisations  :   208
 total energy-change (2. order) : 0.6513684E-05  (-0.3612161E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6249880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8083
  3.4742  0.8731  0.8731  0.9819  0.9819  0.6736  0.7501  0.7501  0.8637  0.8637
  0.9401  1.4253  1.4253  1.3107  1.4677  1.4677  1.9315  1.9315  1.7489  1.9412
  1.9412  1.9581  2.7668  2.3498  2.3498  2.1650  2.5883  2.5883  2.5583  2.5583
  2.5717  2.4411  2.4411  2.3194  2.3194  2.5074

  free energy =  -0.647293229084E+02  energy without entropy=  -0.647372855972E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1620
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5237: real time    0.5237
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0267: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time    0.7696: real time    0.7696

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.5160442E-05  (-0.3726662E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6249890 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8047
  3.4843  1.1227  1.1227  0.6558  0.6558  0.6605  0.8567  0.8567  0.8361  0.8933
  0.8933  1.4142  1.4142  1.2955  1.2955  1.5139  1.5139  1.6883  1.9710  1.9710
  1.9442  1.9442  2.3480  2.3480  2.7664  2.2403  2.2403  2.2283  2.5785  2.5785
  2.6299  2.3476  2.5345  2.5345  2.4465  2.4465  2.5005

  free energy =  -0.647293280688E+02  energy without entropy=  -0.647372883504E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5730: real time    0.5730
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.8178: real time    0.8178

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.7382956E-05  (-0.1972424E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6249895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8078
  3.4793  1.1125  1.1125  0.9116  0.9116  0.7051  0.7051  0.8665  0.8665  0.8275
  0.8997  0.8997  1.2241  1.2241  1.5313  1.5313  1.4810  1.5912  1.9226  1.9226
  1.8209  1.8898  2.8713  2.1400  2.1400  2.3162  2.3162  2.2740  2.3468  2.5659
  2.5659  2.6061  2.6061  2.5588  2.5588  2.4434  2.4434  2.5061

  free energy =  -0.647293354518E+02  energy without entropy=  -0.647372955056E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5565: real time    0.5565
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0285: real time    0.0285
    --------------------------------------------
      LOOP:  cpu time    0.8020: real time    0.8021

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1040196E-04  (-0.2962154E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6249903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8173
  3.6715  0.9685  0.9685  0.7406  0.7406  1.0974  1.0974  0.8065  0.8940  0.8940
  0.9300  0.9300  1.0418  1.0418  2.9880  1.2594  1.5491  1.5491  1.4867  1.7573
  1.9525  1.9525  1.8814  2.3090  2.3090  2.0545  2.0545  2.6457  2.6457  2.5706
  2.5706  2.2972  2.2972  2.4247  2.4247  2.5282  2.5282  2.4900  2.5246

  free energy =  -0.647293458538E+02  energy without entropy=  -0.647373076099E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5838: real time    0.5839
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.8272: real time    0.8273

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.4585560E-05  (-0.2598714E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6249910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8779
  4.6496  1.1016  1.1016  0.7394  0.7394  3.1051  1.0366  1.0366  0.9601  0.9601
  1.0147  1.1922  1.1922  1.3902  1.3902  1.5556  1.5556  1.6165  1.7621  1.7621
  2.1830  2.1830  2.0175  2.2549  2.3148  2.3148  2.4914  2.4914  2.6118  2.5472
  2.5472  2.5345  2.5045  2.4416  2.4254

  free energy =  -0.647293504393E+02  energy without entropy=  -0.647373151982E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1571
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5283: real time    0.5283
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0257: real time    0.0257
    --------------------------------------------
      LOOP:  cpu time    0.7687: real time    0.7687

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2230137E-05  (-0.1235400E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6249913 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8903
  5.4555  1.0367  1.0367  3.1648  0.7391  1.0225  1.0225  1.1968  1.1968  0.8268
  0.9417  0.9417  1.0088  1.0088  1.3255  1.5663  1.5663  1.6034  1.7404  1.7404
  1.7557  2.0003  2.2840  2.2840  2.2550  2.3190  2.3190  2.6246  2.5919  2.5919
  2.4943  2.4943  2.4975  2.4975  2.4639  2.4360

  free energy =  -0.647293526695E+02  energy without entropy=  -0.647373176570E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1614
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5596: real time    0.5596
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7230: real time    0.7230

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.3069813E-06  (-0.5212072E-08)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6249913 magnetization 

  free energy =  -0.647293529764E+02  energy without entropy=  -0.647373185241E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0558: real time    0.0558
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1650: real time    0.1650
    STRESS:  cpu time    0.4420: real time    0.4420
    FORCOR:  cpu time    0.1618: real time    0.1618
    FORHAR:  cpu time    0.0434: real time    0.0434
    MIXING:  cpu time    0.0257: real time    0.0257
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52572

 E6    (eV) :    -0.3622
 E8    (eV) :    -0.1635
 % E8        : 31.10
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4775.07657  4776.52830 -5630.39976   110.69445    -5.28617     5.35675
  Hartree  4728.44427  4736.34739 -4572.76568    52.96036    -2.36059     1.89032
  E(xc)    -113.88763  -113.98454  -118.10887     0.45037    -0.01146     0.01147
  Local   -9846.69807 -9857.19335  9803.18587  -155.24289     7.34823    -6.64115
  n-local   -17.45194   -19.42917   -20.38290     1.05770     0.00542    -0.04615
  augment    -2.35408    -2.32067    -2.20132    -0.04802     0.00059    -0.00268
  Kinetic   438.47438   455.43932   531.12230   -12.45934     0.09921    -0.31782
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.22953    -0.04145    -0.00131     0.11728    -0.00352     0.00078
  -------------------------------------------------------------------------------------
  Total     -29.24366   -15.27182    -0.16933    -2.47009    -0.20830     0.25152
  in kB     -83.61494   -43.66596    -0.48417    -7.06261    -0.59557     0.71917
  external pressure =      -42.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      4.80 kB
  total pressure  =    -37.79 kB
  Total+kin.   -74.019     -39.245      -0.113      -7.610      -0.241       0.762


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.25507061 eV

  energy  without entropy=      -65.26303615  energy(sigma->0) =      -65.25706199
  enthalpy is  TOTEN    =       -65.25503563 eV   P V=        0.00003497

 d Force =-0.5043538E+00[-0.636E+00,-0.373E+00]  d Energy =-0.4987471E+00-0.561E-02
 d Force =-0.7688105E+01[-0.824E+01,-0.713E+01]  d Ewald  =-0.7679113E+01-0.899E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1623


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -65.255036  see above
  kinetic energy EKIN   =         2.186487
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2114.41 K)
  nose potential ES     =         0.216538
  nose kinetic   EPS    =         1.056612
  ---------------------------------------------------
  total energy   ETOTAL =       -61.795399 eV

  maximum distance moved by ions :      0.56E-02

    WAVPRE:  cpu time    0.0359: real time    0.0359
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0376: real time    0.0376
     LOOP+:  cpu time   11.7167: real time   11.7172


--------------------------------------- Iteration    175(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1629: real time    0.1629
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6403: real time    0.6403
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8690: real time    0.8691

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.5470211E+00  (-0.7450266E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6300645 magnetization 

  free energy =  -0.641823315952E+02  energy without entropy=  -0.641903717332E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1566: real time    0.1566
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7573: real time    0.7574
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9971: real time    0.9972

 eigenvalue-minimisations  :   226
 total energy-change (2. order) : 0.4764053E-02  (-0.1625867E-01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6305650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8631
  5.7654  3.1723  1.1130  1.1130  0.7194  0.7194  0.6314  0.8004  0.9667  0.9667
  0.9540  0.9540  1.1417  1.1417  1.4143  1.4143  1.4616  1.4616  1.4487  1.6159
  1.8026  1.8026  1.7804  2.2751  2.2751  2.1618  2.1618  2.6985  2.3231  2.3231
  2.5949  2.5949  2.5218  2.5218  2.4465  2.5133  2.5133  2.5101

  free energy =  -0.641775675425E+02  energy without entropy=  -0.641836938419E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1546: real time    0.1546
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7055: real time    0.7058
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0295: real time    0.0295
    --------------------------------------------
      LOOP:  cpu time    0.9456: real time    0.9459

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.1308687E-02  (-0.1421385E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6305316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8463
  5.8315  3.1732  1.1573  1.1573  0.5583  0.5583  0.9128  0.9128  0.7744  0.7744
  1.1257  1.1257  0.9845  0.9845  1.1392  1.1392  1.5868  1.5868  1.4997  1.4997
  1.5982  1.7347  1.8936  1.8936  2.2879  2.2879  2.1660  2.1660  2.6862  2.3157
  2.3157  2.5781  2.5781  2.5344  2.5344  2.4965  2.4965  2.4470  2.5146

  free energy =  -0.641788762295E+02  energy without entropy=  -0.641848801111E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1522: real time    0.1522
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.8331: real time    0.8331
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0282: real time    0.0282
    --------------------------------------------
      LOOP:  cpu time    1.0698: real time    1.0699

 eigenvalue-minimisations  :   268
 total energy-change (2. order) :-0.6285484E-04  (-0.3647360E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6305272 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8915
  5.8239  3.1531  0.5888  0.5888  1.1196  1.1196  0.7281  0.8348  0.8348  1.5489
  1.5489  0.9932  1.1299  1.1299  1.5329  1.5329  1.4844  1.4844  2.0494  2.0494
  1.7510  1.7510  2.1305  2.1305  2.0747  2.7102  2.5774  2.5774  2.3666  2.4248
  2.4248  2.5389  2.4855  2.4855  2.4996

  free energy =  -0.641789390843E+02  energy without entropy=  -0.641849427863E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1586
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7282: real time    0.7282
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.9675: real time    0.9675

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.3960871E-04  (-0.1115311E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6305278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8792
  5.8237  3.1721  0.6029  0.6029  0.7429  0.7429  0.8527  0.8527  1.1251  1.1251
  1.5359  1.5359  0.9874  1.3170  1.3170  1.3421  1.4854  1.4854  1.7878  1.7878
  1.7884  1.7884  2.2171  2.2171  2.1383  2.1383  2.6245  2.6245  2.5353  2.5353
  2.4951  2.4951  2.5629  2.5025  2.3616  2.4016

  free energy =  -0.641789786930E+02  energy without entropy=  -0.641850080372E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1604
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5400: real time    0.5400
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0266: real time    0.0266
    --------------------------------------------
      LOOP:  cpu time    0.7839: real time    0.7839

 eigenvalue-minimisations  :   142
 total energy-change (2. order) : 0.1697149E-05  (-0.1189103E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6305283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8791
  5.8506  3.1702  0.5940  0.5940  0.8175  0.8175  1.1208  1.1208  0.7489  0.8074
  1.5313  1.5313  0.9872  1.0811  1.2819  1.2819  1.4015  1.5571  1.5571  2.1246
  2.1246  1.7757  1.7757  2.0875  2.0875  2.0821  2.6819  2.6819  2.4578  2.4578
  2.5400  2.5400  2.5605  2.3620  2.3620  2.5016  2.4717

  free energy =  -0.641789769959E+02  energy without entropy=  -0.641849902461E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1588: real time    0.1588
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5629: real time    0.5631
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0538: real time    0.0539
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.8051: real time    0.8052

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.9834228E-05  (-0.5541490E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6305312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8721
  5.8559  0.6123  0.6123  0.7637  0.7637  1.1343  1.1343  1.5486  1.5486  0.8327
  0.8327  0.9397  0.9884  0.9884  3.1647  1.3343  1.3343  1.5666  1.5666  1.8038
  1.8038  1.6590  2.1339  2.1339  2.0381  2.1290  2.6727  2.6727  2.2928  2.2928
  2.6050  2.6050  2.4879  2.4879  2.4288  2.4288  2.4706  2.4706

  free energy =  -0.641789868301E+02  energy without entropy=  -0.641850067305E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1565: real time    0.1565
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5366: real time    0.5366
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.7782: real time    0.7783

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.6189883E-05  (-0.2469500E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6305319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8710
  5.8600  3.1648  0.7471  0.7471  0.6097  0.6097  1.5558  1.5558  1.1457  1.1457
  0.7651  0.8394  1.0096  1.0096  0.9391  1.2496  1.2496  1.4347  1.6135  1.6135
  1.7028  1.7028  2.1352  2.1352  2.7274  2.7274  2.0105  2.0958  2.0958  2.5781
  2.5781  2.4445  2.4445  2.5568  2.4969  2.4969  2.4986  2.3379  2.3379

  free energy =  -0.641789930200E+02  energy without entropy=  -0.641850151901E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1600: real time    0.1601
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5257: real time    0.5258
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0273: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    0.7689: real time    0.7691

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.5118359E-05  (-0.2064417E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6305326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9019
  5.7375  1.5908  1.5908  0.6785  0.6785  0.7586  0.7586  0.8402  1.0399  1.0399
  0.9419  1.1120  1.3149  1.3149  3.0155  1.3424  1.6245  1.6930  1.6930  2.8313
  2.0804  2.0804  1.9547  1.9547  2.6295  2.6295  2.5071  2.5071  2.5042  2.5042
  2.3826  2.3826  2.2181  2.2423  2.3940

  free energy =  -0.641789981384E+02  energy without entropy=  -0.641850231190E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1614
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5580: real time    0.5580
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.8002: real time    0.8002

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.2022012E-05  (-0.8180954E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6305327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9104
  5.7376  3.1519  0.7746  0.7746  0.6372  0.6372  1.5927  1.5927  1.0466  1.0466
  0.8445  0.9663  1.1459  1.1459  1.3689  1.3689  1.6232  1.6232  1.6166  2.8331
  1.8393  2.1034  2.1034  2.0009  2.1687  2.1687  2.6258  2.6258  2.5550  2.5550
  2.5263  2.4532  2.4532  2.3928  2.3928  2.2814

  free energy =  -0.641790001604E+02  energy without entropy=  -0.641850231020E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1556: real time    0.1556
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5312: real time    0.5312
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.7692: real time    0.7692

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1631078E-05  (-0.6734968E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6305328 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9228
  5.7651  3.7845  0.6349  0.6349  0.7634  0.7634  1.5760  1.5760  0.8532  1.0516
  1.0516  1.0287  1.0287  1.3509  1.3509  1.1403  1.2515  1.6513  1.6513  1.6762
  2.8718  1.9899  2.0938  2.0938  2.1633  2.1633  2.6286  2.6286  2.5457  2.5457
  2.5626  2.4795  2.4795  2.3836  2.3836  2.1816  2.3631

  free energy =  -0.641790017915E+02  energy without entropy=  -0.641850248709E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1602: real time    0.1604
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.5306: real time    0.5307
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6935: real time    0.6937

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.8848506E-06  (-0.4769825E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6305328 magnetization 

  free energy =  -0.641790026763E+02  energy without entropy=  -0.641850271447E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1628: real time    0.1628
    STRESS:  cpu time    0.4377: real time    0.4377
    FORCOR:  cpu time    0.1677: real time    0.1677
    FORHAR:  cpu time    0.0433: real time    0.0433
    MIXING:  cpu time    0.0270: real time    0.0270
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52298

 E6    (eV) :    -0.3604
 E8    (eV) :    -0.1626
 % E8        : 31.10
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4786.56111  4772.44272 -5630.48659   105.92754    -6.18368     6.56705
  Hartree  4732.67158  4737.15415 -4571.36077    51.86643    -2.72364     2.39854
  E(xc)    -114.09327  -114.22357  -118.33521     0.43207    -0.01434     0.01424
  Local   -9859.63551 -9854.14959  9800.83377  -149.66311     8.55897    -8.25081
  n-local   -17.61628   -19.57717   -20.59924     1.01436     0.01593    -0.04694
  augment    -2.40991    -2.35247    -2.22140    -0.04978     0.00049    -0.00339
  Kinetic   439.91237   457.67239   532.62738   -11.40776     0.12022    -0.36771
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.18177     0.01013    -0.00128     0.14252    -0.00441     0.00130
  -------------------------------------------------------------------------------------
  Total     -25.40934   -13.64105    -0.16098    -1.73772    -0.23048     0.31227
  in kB     -72.65166   -39.00317    -0.46029    -4.96859    -0.65899     0.89286
  external pressure =      -37.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.63 kB
  total pressure  =    -33.74 kB
  Total+kin.   -65.675     -35.464      -0.077      -5.588      -0.385       0.840


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -64.70197914 eV

  energy  without entropy=      -64.70800361  energy(sigma->0) =      -64.70348525
  enthalpy is  TOTEN    =       -64.70194416 eV   P V=        0.00003497

 d Force =-0.5566519E+00[-0.664E+00,-0.449E+00]  d Energy =-0.5530915E+00-0.356E-02
 d Force =-0.7317217E+01[-0.768E+01,-0.695E+01]  d Ewald  =-0.7312138E+01-0.508E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1626: real time    0.1626


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -64.701944  see above
  kinetic energy EKIN   =         1.584665
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1532.43 K)
  nose potential ES     =         0.226252
  nose kinetic   EPS    =         1.106582
  ---------------------------------------------------
  total energy   ETOTAL =       -61.784444 eV

  maximum distance moved by ions :      0.43E-02

    WAVPRE:  cpu time    0.0362: real time    0.0362
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time   11.4025: real time   11.4035


--------------------------------------- Iteration    176(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1667: real time    0.1667
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6195: real time    0.6195
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8527: real time    0.8527

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.4248714E+00  (-0.4884654E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6340638 magnetization 

  free energy =  -0.637541304361E+02  energy without entropy=  -0.637605886942E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7737: real time    0.7737
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0305: real time    0.0305
    --------------------------------------------
      LOOP:  cpu time    1.0230: real time    1.0230

 eigenvalue-minimisations  :   240
 total energy-change (2. order) : 0.1772744E-02  (-0.9690456E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6348413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9157
  5.8118  4.8594  0.5079  0.5079  0.7911  0.7911  0.7830  0.9337  0.9337  0.8745
  1.2903  1.2903  1.4835  1.4835  1.0067  1.1535  1.1535  1.1892  3.0095  1.6361
  1.6361  1.8167  1.8167  1.9705  2.1640  2.1640  2.1024  2.1024  2.6489  2.6489
  2.5467  2.5467  2.5579  2.3926  2.3926  2.5186  2.4102  2.4102  2.3759

  free energy =  -0.637523576925E+02  energy without entropy=  -0.637572179371E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1549: real time    0.1549
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7185: real time    0.7185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9612: real time    0.9612

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.8609457E-03  (-0.7106799E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6346881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9593
  5.6205  4.7629  0.6395  0.6395  0.9623  0.9623  0.6908  0.9225  0.9225  0.9365
  1.2835  1.2835  1.2475  1.2475  1.6603  1.6603  1.6441  1.6441  1.7514  1.7933
  2.1365  2.1365  2.2631  2.2631  2.1480  2.7222  2.7222  2.3732  2.3732  2.5460
  2.5460  2.5824  2.5748  2.4565  2.4565

  free energy =  -0.637532186382E+02  energy without entropy=  -0.637580621692E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1562
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.8801: real time    0.8801
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    1.1226: real time    1.1226

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.3680913E-04  (-0.2020832E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6347119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9638
  5.6206  4.9685  0.6433  0.6433  1.1434  1.1434  0.6722  0.7583  0.9108  0.9108
  1.2636  1.2636  1.2062  1.2556  1.2556  1.6897  1.6897  1.7121  1.7769  1.7769
  2.7360  2.7360  2.1290  2.1290  1.9988  2.2064  2.2064  2.3208  2.3208  2.4933
  2.4933  2.5651  2.5651  2.5149  2.5149  2.4606

  free energy =  -0.637532554474E+02  energy without entropy=  -0.637580317164E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1554: real time    0.1554
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7401: real time    0.7402
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.9827: real time    0.9828

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.6500967E-05  (-0.5946463E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6347124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9598
  5.6200  4.9633  0.6078  0.6832  0.6832  1.1138  1.1138  0.8057  0.9248  0.9248
  1.0378  1.0678  1.2274  1.2274  1.6549  1.6549  1.3104  1.7467  1.7467  1.7732
  1.8023  2.1463  2.1463  2.1809  2.1809  2.7430  2.7430  2.5711  2.5711  2.2530
  2.2530  2.5930  2.5930  2.5449  2.4607  2.4607  2.3825

  free energy =  -0.637532619483E+02  energy without entropy=  -0.637580157364E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1536: real time    0.1536
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5335: real time    0.5335
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0637: real time    0.0637
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.7818: real time    0.7819

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.3198593E-05  (-0.9470168E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6347126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9485
  5.7457  4.9843  0.6463  0.6463  0.6781  1.1601  1.1601  0.7758  0.8939  0.8939
  1.0773  1.0773  0.9627  1.2505  1.2505  1.6255  1.6255  1.3255  1.7482  1.7482
  1.8118  1.8773  2.0983  2.0983  2.1943  2.1943  2.7469  2.7469  2.5891  2.5891
  2.6547  2.3221  2.3221  2.4674  2.4674  2.5206  2.5206  2.5448

  free energy =  -0.637532651469E+02  energy without entropy=  -0.637580277773E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1607
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5384: real time    0.5384
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0295: real time    0.0296
    --------------------------------------------
      LOOP:  cpu time    0.7864: real time    0.7865

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.4999692E-05  (-0.3629730E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6347131 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9397
  5.7407  5.0045  0.8889  0.8889  0.5753  0.7807  0.7807  1.2767  1.2767  0.7984
  0.8660  0.9932  0.9932  0.9895  1.2771  1.2771  1.2791  1.6977  1.6977  1.7151
  1.7151  2.7835  2.7835  1.8774  2.0625  2.0625  2.2010  2.2010  2.5645  2.5645
  2.6409  2.2638  2.2638  2.3375  2.5720  2.5448  2.4711  2.4711  2.4693

  free energy =  -0.637532701466E+02  energy without entropy=  -0.637580368098E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1558: real time    0.1558
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5626: real time    0.5627
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.8035: real time    0.8035

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1423999E-05  (-0.2031609E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6347139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9454
  5.0195  4.0632  0.9515  0.9515  0.6333  0.9221  0.9221  0.8698  0.8698  1.0948
  1.1177  1.1177  1.4135  1.4135  1.4321  1.4321  1.8414  1.8414  2.8390  1.7679
  2.0771  2.0771  2.1016  2.1016  2.5159  2.5159  2.6449  2.5313  2.5313  2.5773
  2.4853  2.4202  2.4202  2.2874  2.2874

  free energy =  -0.637532715706E+02  energy without entropy=  -0.637580410398E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1583
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5530: real time    0.5531
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    0.7945: real time    0.7947

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1927730E-05  (-0.1124243E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6347143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9438
  5.0451  4.1379  0.9946  0.9946  0.6386  0.9074  0.9074  0.7861  0.9287  0.9287
  1.2104  1.2104  1.1634  1.1634  1.5785  1.5785  2.9390  1.4976  1.8151  1.8151
  1.6953  2.7713  2.1657  2.1657  2.1817  2.1817  2.5927  2.5927  2.5106  2.5106
  2.5424  2.2806  2.2806  2.4168  2.4168  2.4310

  free energy =  -0.637532734983E+02  energy without entropy=  -0.637580444019E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5511: real time    0.5512
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7128: real time    0.7128

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.7852359E-06  (-0.4791522E-08)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6347143 magnetization 

  free energy =  -0.637532742836E+02  energy without entropy=  -0.637580444907E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0556: real time    0.0556
    FORLOC:  cpu time    0.0125: real time    0.0125
    FORNL :  cpu time    0.1634: real time    0.1635
    STRESS:  cpu time    0.4373: real time    0.4373
    FORCOR:  cpu time    0.1651: real time    0.1651
    FORHAR:  cpu time    0.0428: real time    0.0428
    MIXING:  cpu time    0.0261: real time    0.0261
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52034

 E6    (eV) :    -0.3586
 E8    (eV) :    -0.1618
 % E8        : 31.09
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4795.97401  4768.78376 -5630.49871   101.20704    -7.08974     7.65837
  Hartree  4736.09192  4737.62040 -4570.15389    51.01433    -3.05750     2.90015
  E(xc)    -114.25017  -114.41004  -118.50951     0.41396    -0.01718     0.01700
  Local   -9870.24969 -9851.23070  9798.86787  -144.48265     9.72618    -9.78044
  n-local   -17.75431   -19.67800   -20.75343     0.96537     0.02836    -0.04590
  augment    -2.45411    -2.37629    -2.23650    -0.05066     0.00078    -0.00388
  Kinetic   441.14019   459.26231   533.74636   -10.34926     0.15064    -0.41745
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.14063     0.05190    -0.00125     0.16560    -0.00522     0.00184
  -------------------------------------------------------------------------------------
  Total     -22.26042   -12.59430    -0.15670    -1.11627    -0.26369     0.32968
  in kB     -63.64812   -36.01027    -0.44804    -3.19171    -0.75395     0.94265
  external pressure =      -33.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.55 kB
  total pressure  =    -30.82 kB
  Total+kin.   -59.050     -33.334      -0.061      -4.077      -0.589       0.747


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -64.27361142 eV

  energy  without entropy=      -64.27838163  energy(sigma->0) =      -64.27480397
  enthalpy is  TOTEN    =       -64.27357644 eV   P V=        0.00003497

 d Force =-0.4295202E+00[-0.491E+00,-0.368E+00]  d Energy =-0.4283677E+00-0.115E-02
 d Force =-0.5743336E+01[-0.589E+01,-0.560E+01]  d Ewald  =-0.5741816E+01-0.152E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1623


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -64.273576  see above
  kinetic energy EKIN   =         1.125226
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1088.14 K)
  nose potential ES     =         0.236151
  nose kinetic   EPS    =         1.139431
  ---------------------------------------------------
  total energy   ETOTAL =       -61.772768 eV

  maximum distance moved by ions :      0.42E-02

    WAVPRE:  cpu time    0.0383: real time    0.0383
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    9.9697: real time    9.9703


--------------------------------------- Iteration    177(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1565: real time    0.1565
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6132: real time    0.6136
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8343: real time    0.8347

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1148621E+00  (-0.3288910E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6356443 magnetization 

  free energy =  -0.636384114356E+02  energy without entropy=  -0.636438674199E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1616
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7862: real time    0.7862
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    1.0331: real time    1.0331

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1130851E-02  (-0.4767019E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6365281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9208
  5.0955  4.3437  0.8657  0.8657  0.9874  0.9874  0.5747  0.6653  1.4820  1.4820
  0.8566  0.9533  0.9533  1.0237  1.0237  1.1970  1.1970  2.9742  1.8295  1.8295
  1.5619  2.8239  1.7561  2.2460  2.2460  2.0949  2.0949  2.6293  2.6293  2.5304
  2.5304  2.5422  2.4588  2.4293  2.4293  2.2881  2.3461  2.1652

  free energy =  -0.636395422865E+02  energy without entropy=  -0.636440095928E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1603
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6469: real time    0.6469
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0536: real time    0.0536
    MIXING:  cpu time    0.0301: real time    0.0301
    --------------------------------------------
      LOOP:  cpu time    0.8929: real time    0.8929

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.4226276E-03  (-0.2507669E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6364562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8919
  5.0955  4.3577  0.8074  0.8074  0.9920  0.9920  0.6263  0.6263  0.8572  0.8572
  1.4976  1.4976  0.8594  1.0199  1.0199  1.0130  1.2020  1.2020  2.9824  1.8111
  1.8111  1.5911  1.7526  2.8033  2.0899  2.0899  2.2560  2.2560  2.6356  2.6356
  2.5356  2.5356  2.5424  2.5106  2.1754  2.4042  2.4042  2.2887  2.3426

  free energy =  -0.636399649141E+02  energy without entropy=  -0.636444309441E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1568: real time    0.1568
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.8735: real time    0.8735
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.1138: real time    1.1139

 eigenvalue-minimisations  :   282
 total energy-change (2. order) :-0.2354457E-04  (-0.1139317E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6364956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9141
  4.4834  4.0144  1.0342  1.0342  1.0152  1.0152  0.8483  0.8483  0.6890  0.7690
  1.1000  1.1000  1.1859  1.4506  1.4506  1.6835  1.6835  1.5876  2.8367  1.8529
  1.9040  2.0902  2.0902  2.2332  2.2332  2.6614  2.4506  2.4506  2.5301  2.5301
  2.5581  2.3432  2.3432  2.4905  2.4014

  free energy =  -0.636399884586E+02  energy without entropy=  -0.636444742761E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1653: real time    0.1653
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6410: real time    0.6410
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    0.8895: real time    0.8895

 eigenvalue-minimisations  :   190
 total energy-change (2. order) :-0.9995790E-05  (-0.1471730E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6365074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9166
  4.5437  4.0212  1.0644  1.0644  0.8465  0.8465  0.7367  0.7741  0.9028  0.9028
  1.0605  1.0605  1.5531  1.5531  1.3092  1.4055  1.4055  1.9767  1.9767  2.8417
  1.8013  1.9226  1.9226  2.1124  2.2473  2.2473  2.6837  2.5845  2.5845  2.5547
  2.4286  2.4286  2.4113  2.4113  2.4517  2.3576

  free energy =  -0.636399984544E+02  energy without entropy=  -0.636445259405E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1615: real time    0.1615
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.6297: real time    0.6297
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.8735: real time    0.8735

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.5639898E-05  (-0.3598386E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6365070 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9015
  4.5892  4.0218  1.0744  1.0744  0.5926  0.8724  0.8724  0.9102  0.9102  0.8221
  1.0292  1.0292  1.1188  1.4862  1.4862  1.3612  1.3612  1.7493  1.7493  1.9666
  1.9666  1.7910  1.8987  2.8505  2.2924  2.2924  2.6800  2.5963  2.5963  2.4261
  2.4261  2.5502  2.5241  2.2108  2.4081  2.4081  2.3593

  free energy =  -0.636399928145E+02  energy without entropy=  -0.636445166311E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1650: real time    0.1650
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5203: real time    0.5203
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.7718: real time    0.7718

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1130010E-04  (-0.4771906E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6365075 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8967
  4.5870  4.0732  1.0453  1.0453  0.8781  0.8781  0.7157  0.7157  0.8653  0.8653
  0.8677  1.0022  1.4884  1.4884  1.2622  1.2622  1.2430  1.8277  1.8277  1.5866
  1.7354  1.8816  1.8816  2.8425  2.2245  2.2245  2.6506  2.6506  2.5937  2.5937
  2.4123  2.4123  2.2448  2.5112  2.3929  2.3929  2.4521  2.4521

  free energy =  -0.636400041146E+02  energy without entropy=  -0.636445279948E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5761: real time    0.5761
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0295: real time    0.0296
    --------------------------------------------
      LOOP:  cpu time    0.8214: real time    0.8215

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1991141E-05  (-0.2070367E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6365070 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9004
  4.6172  4.1285  1.0156  1.0156  0.7905  0.7905  0.7042  0.7461  0.8948  0.8948
  1.0077  1.0077  1.5120  1.5120  1.0764  1.2286  1.2286  1.3509  2.0318  2.0318
  1.6332  2.8450  1.7333  1.8963  2.2865  2.2865  2.0469  2.6633  2.6633  2.5534
  2.5534  2.4587  2.4587  2.2301  2.5418  2.3862  2.3862  2.4532  2.4532

  free energy =  -0.636400061058E+02  energy without entropy=  -0.636445318800E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1622: real time    0.1625
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5244: real time    0.5245
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6887: real time    0.6890

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.5807356E-06  (-0.5796230E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6365070 magnetization 

  free energy =  -0.636400066865E+02  energy without entropy=  -0.636445328020E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1631: real time    0.1631
    STRESS:  cpu time    0.4388: real time    0.4388
    FORCOR:  cpu time    0.1653: real time    0.1653
    FORHAR:  cpu time    0.0438: real time    0.0438
    MIXING:  cpu time    0.0270: real time    0.0270
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.51799

 E6    (eV) :    -0.3570
 E8    (eV) :    -0.1610
 % E8        : 31.08
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4802.44728  4765.39049 -5630.43109    96.38951    -7.96818     8.59900
  Hartree  4738.36142  4737.42446 -4569.30497    50.46526    -3.35921     3.39410
  E(xc)    -114.31757  -114.50472  -118.59173     0.39653    -0.01991     0.01970
  Local   -9877.92149 -9848.05128  9797.64954  -139.78959    10.82134   -11.21515
  n-local   -17.85454   -19.72672   -20.80985     0.91605     0.04126    -0.04334
  augment    -2.47271    -2.38491    -2.24346    -0.04820     0.00125    -0.00381
  Kinetic   441.70706   459.94442   534.19503    -9.32076     0.19192    -0.46582
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.11119     0.08000    -0.00121     0.18433    -0.00587     0.00240
  -------------------------------------------------------------------------------------
  Total     -20.77937   -12.44591    -0.15540    -0.80686    -0.29740     0.28708
  in kB     -59.41343   -35.58596    -0.44433    -2.30701    -0.85035     0.82084
  external pressure =      -31.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =    -29.89 kB
  Total+kin.   -56.145     -33.450      -0.062      -3.523      -0.810       0.451


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -64.15799683 eV

  energy  without entropy=      -64.16252295  energy(sigma->0) =      -64.15912836
  enthalpy is  TOTEN    =       -64.15796186 eV   P V=        0.00003497

 d Force =-0.1156803E+00[-0.139E+00,-0.923E-01]  d Energy =-0.1156146E+00-0.657E-04
 d Force =-0.3147890E+01[-0.315E+01,-0.315E+01]  d Ewald  =-0.3147626E+01-0.264E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -64.157962  see above
  kinetic energy EKIN   =         0.980468
  kin. lattice  EKIN_LAT=         0.000000  (temperature  948.15 K)
  nose potential ES     =         0.246172
  nose kinetic   EPS    =         1.162092
  ---------------------------------------------------
  total energy   ETOTAL =       -61.769229 eV

  maximum distance moved by ions :      0.46E-02

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0371: real time    0.0371
     LOOP+:  cpu time    9.0730: real time    9.0741


--------------------------------------- Iteration    178(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1613: real time    0.1613
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.6253: real time    0.6255
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8516: real time    0.8517

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2649697E+00  (-0.3420421E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6347384 magnetization 

  free energy =  -0.639049757680E+02  energy without entropy=  -0.639100978241E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1613
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8031: real time    0.8032
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0577: real time    0.0577
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.0519: real time    1.0520

 eigenvalue-minimisations  :   250
 total energy-change (2. order) :-0.1708782E-02  (-0.5191423E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6353538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9489
  4.7011  3.9666  0.9689  0.9689  0.6561  0.7331  0.7331  0.7832  1.2783  1.2783
  0.9916  1.0866  1.0866  1.3718  1.4056  1.6666  1.6666  1.8329  1.8329  2.0426
  2.0426  2.5026  2.5026  2.7099  2.7099  2.3071  2.3071  2.2184  2.2184  2.6201
  2.5377  2.5377  2.5624  2.4652  2.4652  2.4032

  free energy =  -0.639066845499E+02  energy without entropy=  -0.639116050947E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7444: real time    0.7444
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0268: real time    0.0268
    --------------------------------------------
      LOOP:  cpu time    0.9877: real time    0.9878

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.2306464E-03  (-0.2434443E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6354985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9213
  4.7017  4.0030  0.8245  0.8245  0.5641  0.7122  0.7122  0.9761  0.9761  1.0277
  1.0277  1.3345  1.3345  1.1587  1.2921  1.4049  1.6830  1.6830  1.8309  1.8309
  2.0304  2.0304  2.5177  2.5177  2.7158  2.7158  2.3362  2.3362  2.2092  2.2092
  2.6237  2.5128  2.5128  2.5563  2.4799  2.4799  2.4031

  free energy =  -0.639069151963E+02  energy without entropy=  -0.639120555763E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1567
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7898: real time    0.7901
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.0354: real time    1.0357

 eigenvalue-minimisations  :   244
 total energy-change (2. order) :-0.1057355E-03  (-0.9622369E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6355336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9075
  4.7257  4.0326  0.5595  0.5595  0.6966  0.9128  0.9128  1.1583  1.1583  0.7811
  0.8735  1.1138  1.1138  1.3714  1.3714  1.2912  1.6997  1.6997  1.5720  1.7504
  1.9843  1.9843  2.7553  2.4405  2.4405  2.6996  2.3125  2.3125  2.1755  2.1755
  2.6182  2.5554  2.5049  2.5049  2.4868  2.4868  2.3461  2.3461

  free energy =  -0.639070209317E+02  energy without entropy=  -0.639121859699E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1622: real time    0.1623
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8147: real time    0.8148
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0290: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    1.0662: real time    1.0665

 eigenvalue-minimisations  :   250
 total energy-change (2. order) :-0.8391541E-05  (-0.8730586E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6355413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9100
  4.7280  4.0302  0.9082  0.9082  0.5372  0.8805  0.8805  0.7259  0.7894  0.7894
  1.1269  1.1269  1.3425  1.3425  1.3457  1.3834  1.3834  1.6582  1.6582  1.7175
  1.7175  2.0013  2.0013  2.4793  2.4793  2.7546  2.6983  2.3054  2.3054  2.6511
  2.2542  2.5993  2.3407  2.3407  2.3709  2.5118  2.4856  2.4856  2.4451

  free energy =  -0.639070293233E+02  energy without entropy=  -0.639121752490E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1569
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7256: real time    0.7257
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.9680: real time    0.9680

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.8303301E-05  (-0.9132557E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6355412 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8757
  4.5593  0.6368  0.6368  0.9731  0.9731  0.7920  0.7920  1.2304  1.2304  1.1574
  1.1574  1.1419  1.5243  1.5243  1.3836  1.4740  1.9107  1.9107  2.8118  1.7860
  2.5587  2.5587  2.6491  2.6491  2.6456  2.5485  2.5485  1.9285  2.4369  2.3545
  2.3545  2.3250  2.0807  2.2419  2.1648

  free energy =  -0.639070376266E+02  energy without entropy=  -0.639121598151E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5601: real time    0.5601
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0645: real time    0.0645
    MIXING:  cpu time    0.0246: real time    0.0246
    --------------------------------------------
      LOOP:  cpu time    0.8092: real time    0.8093

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.2458171E-05  (-0.1623678E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6355424 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8772
  4.7810  0.5920  0.7312  0.7312  0.9972  0.9972  0.8453  0.9724  0.9724  1.1711
  1.4701  1.4701  1.3274  1.3274  1.3252  1.6008  1.6008  1.9799  1.9799  2.8915
  1.7434  1.9398  2.7004  2.4591  2.4591  2.6261  2.6261  2.6092  2.5475  2.5475
  2.0613  2.2852  2.2852  2.3901  2.3046  2.2297

  free energy =  -0.639070400848E+02  energy without entropy=  -0.639121785789E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1605
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5200: real time    0.5200
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0257: real time    0.0257
    --------------------------------------------
      LOOP:  cpu time    0.7639: real time    0.7639

 eigenvalue-minimisations  :   136
 total energy-change (2. order) : 0.4907192E-05  (-0.1152775E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6355460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8842
  5.0164  0.7142  0.7142  1.0590  1.0590  0.7295  0.7295  0.8703  1.0303  1.0998
  1.0998  1.3366  1.3366  1.5229  1.5229  1.3493  1.9267  1.9267  1.5770  1.7455
  2.8900  2.8073  1.9449  2.1066  2.1066  2.4568  2.4568  2.6674  2.6128  2.6128
  2.6212  2.5224  2.3935  2.3935  2.2843  2.2843  2.1869

  free energy =  -0.639070351776E+02  energy without entropy=  -0.639121789274E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1625: real time    0.1625
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5252: real time    0.5252
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0286: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time    0.7743: real time    0.7743

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1704037E-05  (-0.4332130E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6355471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8892
  5.0276  0.6370  0.7271  0.7271  1.0208  1.0208  0.8691  0.8691  0.9988  1.1087
  1.1087  1.2539  1.2539  3.0394  1.5203  1.5203  1.3332  1.9321  1.9321  1.6648
  1.6648  2.8986  1.7683  1.9315  2.6635  2.6635  2.4066  2.4066  2.6113  2.5972
  2.4959  2.4959  2.2940  2.2940  2.0963  2.3459  2.2947  2.2947

  free energy =  -0.639070368816E+02  energy without entropy=  -0.639121844955E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1586
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5359: real time    0.5360
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0317: real time    0.0317
    --------------------------------------------
      LOOP:  cpu time    0.7847: real time    0.7847

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.3099445E-05  (-0.5718110E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6355495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8842
  5.0556  3.1581  0.6973  0.6973  0.6004  2.9376  1.1875  1.1875  0.8996  0.8996
  0.9256  1.0158  1.0158  1.0734  1.2552  1.2552  1.5123  1.5123  1.3784  1.8586
  1.8586  1.6764  1.6764  2.6686  2.6686  2.4089  2.4089  2.6356  2.5754  2.5754
  2.3065  2.3065  2.4267  2.4267  2.3227  2.3227  2.0479  2.0479  2.0005

  free energy =  -0.639070399811E+02  energy without entropy=  -0.639121932788E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1607
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5517: real time    0.5517
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.8003: real time    0.8003

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.3811675E-05  (-0.1922914E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6355495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9443
  4.6450  3.1866  0.5966  0.8249  0.8249  0.8702  0.8702  1.1518  1.1518  1.3341
  1.3341  1.3284  1.3284  1.5527  1.5527  1.5831  1.7374  1.7374  2.8110  2.5669
  2.5669  1.9797  2.1719  2.1719  2.1549  2.1549  2.1624  2.6034  2.6034  2.5183
  2.4674  2.4674  2.4189  2.3106  2.3106

  free energy =  -0.639070437927E+02  energy without entropy=  -0.639121971485E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5820: real time    0.5897
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0745: real time    0.0746
    MIXING:  cpu time    0.0604: real time    0.0609
    --------------------------------------------
      LOOP:  cpu time    0.8782: real time    0.8863

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1510418E-05  (-0.7214387E-08)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6355496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9523
  4.6531  3.7113  0.5606  0.6897  0.7963  0.7963  0.9682  0.9682  1.3758  1.3758
  1.2227  1.2227  1.3076  1.4971  1.4971  1.4493  1.7523  1.7523  1.8465  2.7298
  2.7298  2.2633  2.2633  2.0837  2.0837  2.1580  2.1580  2.5401  2.5401  2.3033
  2.4098  2.4586  2.4586  2.5953  2.5465  2.5185

  free energy =  -0.639070453031E+02  energy without entropy=  -0.639121986227E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(  13)  ---------------------------------------


    POTLOK:  cpu time    0.1928: real time    0.1929
    SETDIJ:  cpu time    0.0039: real time    0.0039
     EDDAV:  cpu time    0.5467: real time    0.5467
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7435: real time    0.7437

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.5523402E-06  (-0.2140077E-08)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6355496 magnetization 

  free energy =  -0.639070458555E+02  energy without entropy=  -0.639121985560E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0542: real time    0.0542
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1656: real time    0.1656
    STRESS:  cpu time    0.4426: real time    0.4426
    FORCOR:  cpu time    0.1644: real time    0.1644
    FORHAR:  cpu time    0.0422: real time    0.0422
    MIXING:  cpu time    0.0263: real time    0.0263
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.51619

 E6    (eV) :    -0.3558
 E8    (eV) :    -0.1604
 % E8        : 31.08
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4805.61803  4762.25608 -5630.28571    91.57899    -8.77019     9.40707
  Hartree  4739.33167  4736.47955 -4568.88393    50.25094    -3.63108     3.87737
  E(xc)    -114.28143  -114.49421  -118.56815     0.38036    -0.02247     0.02231
  Local   -9882.36058 -9844.54698  9797.31791  -135.74503    11.81988   -12.55921
  n-local   -17.91123   -19.72112   -20.75681     0.87458     0.05286    -0.03982
  augment    -2.45964    -2.37565    -2.24137    -0.04181     0.00157    -0.00317
  Kinetic   441.43730   459.65192   533.87904    -8.36830     0.24523    -0.51224
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.09490     0.09289    -0.00118     0.19721    -0.00635     0.00300
  -------------------------------------------------------------------------------------
  Total     -21.33842   -13.27516    -0.15785    -0.87305    -0.31054     0.19530
  in kB     -61.01189   -37.95700    -0.45135    -2.49626    -0.88791     0.55840
  external pressure =      -33.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =    -31.13 kB
  Total+kin.   -57.481     -35.813      -0.081      -3.956      -0.969       0.010


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -64.42323525 eV

  energy  without entropy=      -64.42838795  energy(sigma->0) =      -64.42452342
  enthalpy is  TOTEN    =       -64.42320027 eV   P V=        0.00003497

 d Force = 0.2651691E+00[ 0.237E+00, 0.293E+00]  d Energy = 0.2652384E+00-0.693E-04
 d Force =-0.1822418E+00[-0.190E+00,-0.174E+00]  d Ewald  =-0.1817342E+00-0.508E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -64.423200  see above
  kinetic energy EKIN   =         1.202783
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1163.14 K)
  nose potential ES     =         0.256295
  nose kinetic   EPS    =         1.186459
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777663 eV

  maximum distance moved by ions :      0.52E-02

    WAVPRE:  cpu time    0.0375: real time    0.0375
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time   12.6646: real time   12.6740


--------------------------------------- Iteration    179(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1605
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6303: real time    0.6304
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8545: real time    0.8545

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.5325192E+00  (-0.5136559E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6314937 magnetization 

  free energy =  -0.644395645076E+02  energy without entropy=  -0.644448525119E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1556: real time    0.1556
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7803: real time    0.7803
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0270: real time    0.0270
    --------------------------------------------
      LOOP:  cpu time    1.0189: real time    1.0190

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.9172260E-03  (-0.1049235E-01)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6323202 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9504
  4.6326  4.6326  0.5833  0.7847  0.7847  0.7499  0.8359  0.8771  1.1340  1.1340
  1.0128  1.3913  1.3913  1.2225  1.2823  1.5558  1.5558  2.8971  1.7662  1.7662
  1.7524  2.6135  2.6135  2.1044  2.1044  2.6880  2.1248  2.1248  2.5740  2.5740
  2.4739  2.4739  2.4910  2.2200  2.2200  2.4011  2.3156  2.2554

  free energy =  -0.644404817336E+02  energy without entropy=  -0.644464947193E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1502: real time    0.1502
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7080: real time    0.7080
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.9444: real time    0.9444

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.7657975E-03  (-0.6604869E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6324518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9174
  4.6829  4.6829  0.5327  0.7512  0.7512  0.6950  0.8396  0.8396  1.1094  1.1094
  0.8715  1.0746  1.0746  1.3936  1.3936  1.2937  1.5674  1.5674  2.8906  1.8051
  1.8051  1.7251  2.6036  2.6036  2.0967  2.0967  2.6827  2.0531  2.5836  2.5836
  2.4844  2.4844  2.2390  2.2390  2.4171  2.3981  2.1731  2.2926  2.2926

  free energy =  -0.644412475310E+02  energy without entropy=  -0.644474290242E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1536: real time    0.1536
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8293: real time    0.8293
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    1.0677: real time    1.0678

 eigenvalue-minimisations  :   266
 total energy-change (2. order) :-0.6783468E-05  (-0.1952780E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6324493 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8959
  4.2587  3.2780  1.1694  1.1694  0.6326  0.7756  0.7756  1.1483  1.1483  0.9214
  0.9784  0.9784  1.2036  1.6353  1.6353  1.4440  1.4440  1.7271  1.7271  2.8525
  1.8785  2.1139  2.1139  2.7210  2.6001  2.6001  2.3773  2.3773  2.1478  2.4965
  2.4009  2.4009  2.3461  2.4399  2.4399

  free energy =  -0.644412543145E+02  energy without entropy=  -0.644473871928E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1649: real time    0.1649
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6826: real time    0.6829
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    0.9299: real time    0.9303

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.1116728E-04  (-0.2153920E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6324233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8999
  4.2543  3.2754  0.6509  0.7867  0.7867  1.3615  1.3615  0.7783  0.8617  1.0801
  1.0801  1.1385  1.1385  1.3250  1.3250  1.4797  1.7603  1.7603  1.7558  1.7558
  2.8803  2.7128  2.7128  2.5747  2.5747  1.9751  1.9751  2.0365  2.3595  2.3595
  2.2241  2.4212  2.4212  2.5091  2.4708  2.4708

  free energy =  -0.644412431472E+02  energy without entropy=  -0.644473447369E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1555: real time    0.1555
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6574: real time    0.6574
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.9013: real time    0.9013

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.1286309E-04  (-0.7371688E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6324067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8933
  4.2777  3.2863  1.3787  1.3787  0.6104  0.7591  0.7591  0.7799  0.9859  0.9859
  0.8938  1.0570  1.0570  1.5389  1.5389  1.3834  1.4373  1.6611  1.6611  2.7958
  2.7958  1.8278  1.8278  2.0957  2.0957  2.6550  2.5818  2.5818  2.5023  2.5023
  2.4553  2.4553  2.3419  2.3419  2.2120  2.2120  2.3434

  free energy =  -0.644412302841E+02  energy without entropy=  -0.644473300870E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5893: real time    0.5894
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.8311: real time    0.8312

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4092323E-05  (-0.7840278E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6324032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9026
  4.5595  3.4226  1.3672  1.3672  0.7687  0.7687  0.6860  0.7193  1.0293  1.0293
  0.8788  0.8788  1.1536  1.1536  1.7174  1.7174  1.4315  1.4315  1.7262  1.7262
  1.6666  1.8055  2.7977  2.7977  2.0898  2.0898  2.4397  2.4397  2.5793  2.5793
  2.6494  2.2650  2.2650  2.4132  2.4132  2.4838  2.4838  2.5096

  free energy =  -0.644412343765E+02  energy without entropy=  -0.644473413461E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1538: real time    0.1538
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5434: real time    0.5434
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0576: real time    0.0576
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    0.7860: real time    0.7860

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1378867E-04  (-0.8499058E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6324004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8998
  4.5586  3.4306  0.6291  0.7636  0.7636  1.3420  1.3420  0.7688  0.9179  0.9179
  1.0764  1.0764  0.9431  1.0887  1.2936  1.7253  1.7253  1.4824  1.4824  1.7738
  1.7738  1.7609  2.8157  2.8157  2.4083  2.4083  2.0392  2.0918  2.0918  2.6720
  2.5967  2.5967  2.2742  2.2742  2.4297  2.4297  2.5105  2.5105  2.4911

  free energy =  -0.644412481651E+02  energy without entropy=  -0.644473550904E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1565: real time    0.1565
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.5609: real time    0.5609
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0299: real time    0.0301
    --------------------------------------------
      LOOP:  cpu time    0.8063: real time    0.8066

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.2205726E-05  (-0.3047279E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6324005 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9035
  4.1938  0.6280  1.0941  1.0941  0.7311  0.8148  0.8148  0.9058  1.0878  1.4198
  1.4198  1.2454  1.6969  1.6969  1.4483  2.8737  1.6451  1.6451  1.9651  1.9651
  2.5533  2.5533  2.0584  2.0584  2.6414  2.6044  2.6044  2.5228  2.5228  2.5258
  2.4876  2.3427  2.3427  2.2093  2.2093

  free energy =  -0.644412503709E+02  energy without entropy=  -0.644473588472E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1626: real time    0.1627
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5412: real time    0.5414
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.7858: real time    0.7862

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1446201E-05  (-0.1089830E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6324004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9359
  4.2392  3.5642  0.6166  1.1510  1.1510  0.7646  0.7963  0.7963  0.9547  0.9547
  1.0899  1.4193  1.4193  1.4679  1.6329  1.6329  1.6731  1.6731  1.9497  1.9497
  2.8347  2.5698  2.5698  2.0666  2.0666  2.0712  2.6890  2.2675  2.2675  2.5694
  2.5694  2.3315  2.4881  2.4881  2.5001  2.4464

  free energy =  -0.644412518171E+02  energy without entropy=  -0.644473600112E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1679: real time    0.1680
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5200: real time    0.5200
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    0.7714: real time    0.7715

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1187325E-05  (-0.1367575E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6323998 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9217
  4.4681  3.5868  0.6589  0.6589  0.8541  0.8541  0.8424  0.9552  0.9552  1.1719
  1.1719  1.3725  1.3725  1.1078  1.6575  1.6575  1.5062  1.5761  1.8846  1.8846
  2.8236  2.5567  2.5567  2.7174  1.9233  2.0472  2.0472  2.5834  2.5834  2.2433
  2.2433  2.4937  2.4937  2.4902  2.4405  2.3320  2.3320

  free energy =  -0.644412530044E+02  energy without entropy=  -0.644473606034E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1556: real time    0.1556
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5883: real time    0.5885
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7459: real time    0.7462

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2559318E-07  (-0.2723274E-08)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6323998 magnetization 

  free energy =  -0.644412530300E+02  energy without entropy=  -0.644473604453E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0553: real time    0.0554
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1631: real time    0.1631
    STRESS:  cpu time    0.4426: real time    0.4426
    FORCOR:  cpu time    0.1660: real time    0.1660
    FORHAR:  cpu time    0.0443: real time    0.0443
    MIXING:  cpu time    0.0271: real time    0.0271
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.51517

 E6    (eV) :    -0.3551
 E8    (eV) :    -0.1601
 % E8        : 31.08
    FORVDW:  cpu time    0.0051: real time    0.0051

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4805.78419  4759.56147 -5630.07139    87.17408    -9.45800    10.14207
  Hartree  4739.10345  4734.98955 -4568.84707    50.36441    -3.87896     4.34619
  E(xc)    -114.16186  -114.39773  -118.45848     0.36598    -0.02482     0.02481
  Local   -9883.63784 -9841.03683  9797.72711  -132.57400    12.71001   -13.83578
  n-local   -17.93122   -19.66322   -20.61535     0.84918     0.06177    -0.03643
  augment    -2.42297    -2.35285    -2.23198    -0.03346     0.00166    -0.00241
  Kinetic   440.54053   458.55621   532.95249    -7.53927     0.31060    -0.55494
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.08980     0.09107    -0.00116     0.20357    -0.00663     0.00365
  -------------------------------------------------------------------------------------
  Total     -23.43317   -14.86998    -0.16348    -1.18950    -0.28437     0.08715
  in kB     -67.00131   -42.51698    -0.46743    -3.40107    -0.81309     0.24917
  external pressure =      -36.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.74 kB
  total pressure  =    -33.92 kB
  Total+kin.   -61.833     -39.806      -0.116      -4.972      -0.990      -0.456


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -64.95641997 eV

  energy  without entropy=      -64.96252738  energy(sigma->0) =      -64.95794682
  enthalpy is  TOTEN    =       -64.95638499 eV   P V=        0.00003497

 d Force = 0.5339309E+00[ 0.462E+00, 0.606E+00]  d Energy = 0.5331847E+00 0.746E-03
 d Force = 0.2314616E+01[ 0.215E+01, 0.247E+01]  d Ewald  = 0.2314126E+01 0.490E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1586


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -64.956385  see above
  kinetic energy EKIN   =         1.674506
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1619.31 K)
  nose potential ES     =         0.266549
  nose kinetic   EPS    =         1.223778
  ---------------------------------------------------
  total energy   ETOTAL =       -61.791552 eV

  maximum distance moved by ions :      0.69E-02

    WAVPRE:  cpu time    0.0353: real time    0.0353
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0367: real time    0.0367
     LOOP+:  cpu time   11.5920: real time   11.5937


--------------------------------------- Iteration    180(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1604
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6151: real time    0.6152
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8391: real time    0.8391

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.5870002E+00  (-0.7489418E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6270812 magnetization 

  free energy =  -0.650282532339E+02  energy without entropy=  -0.650338580315E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1563
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7434: real time    0.7434
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    0.9857: real time    0.9858

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.9922277E-03  (-0.1666143E-01)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6279810 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8963
  4.5819  3.8321  0.6271  0.6408  0.7659  0.7659  1.0426  1.0426  0.8412  0.9654
  0.9654  1.4056  1.4056  1.1345  1.2435  1.2435  1.4672  1.6949  1.6949  1.6831
  1.8637  1.8637  2.8740  2.5493  2.5493  2.7491  1.9590  2.5723  2.5723  2.5054
  2.5054  2.4830  2.4830  2.3510  2.3510  2.0518  2.0910  2.1992  2.3394

  free energy =  -0.650292454616E+02  energy without entropy=  -0.650359393618E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1562
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7344: real time    0.7347
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.9755: real time    0.9758

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1024844E-02  (-0.1130061E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6281512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8829
  4.2330  3.5773  0.5779  0.6835  0.6835  0.9562  0.9562  0.9094  0.9094  1.1551
  1.1551  1.0554  1.2316  1.6816  1.6816  1.4538  1.5901  1.7691  1.7691  2.8151
  2.5858  2.5858  1.8593  1.8593  2.6836  2.5717  2.5717  2.4406  2.4406  2.4526
  2.3055  2.3055  2.2457  2.1552  1.9963

  free energy =  -0.650302703061E+02  energy without entropy=  -0.650371227235E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7568: real time    0.7568
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.9979: real time    0.9979

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.7487406E-04  (-0.2818925E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6281852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8620
  4.2418  3.6153  0.5032  1.0995  1.0995  0.6484  0.6484  0.8865  0.8865  0.9201
  1.1234  1.1234  1.1278  1.1959  2.8199  1.6939  1.6939  1.4825  1.7910  1.7910
  1.6067  2.6182  2.6182  2.5903  2.5903  2.4700  2.4700  2.5231  2.4558  2.3754
  2.2170  2.2068  2.2068  1.8840  1.8840  1.9231

  free energy =  -0.650303451801E+02  energy without entropy=  -0.650371689278E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1633: real time    0.1633
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7779: real time    0.7780
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    1.0241: real time    1.0241

 eigenvalue-minimisations  :   244
 total energy-change (2. order) :-0.2369660E-04  (-0.1058370E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6281773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8719
  4.3024  3.6217  0.5761  0.6392  1.1637  1.1637  0.8254  0.8254  0.8465  0.8465
  1.0218  1.0218  1.1027  1.1531  1.6934  1.6934  2.7559  2.6913  2.6913  1.4258
  1.9186  1.9186  1.5364  2.5085  2.5085  2.5659  2.5659  2.5303  1.7103  2.4439
  2.3588  2.2598  2.2598  2.1209  2.1209  1.9354  1.9354

  free energy =  -0.650303688767E+02  energy without entropy=  -0.650371763045E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1583
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6805: real time    0.6805
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9237: real time    0.9237

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.9374767E-05  (-0.4292878E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6281737 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8686
  4.2962  3.6247  0.5463  0.6997  0.6997  1.1688  1.1688  0.9145  0.9145  0.9253
  0.9253  1.0425  1.0425  1.1566  1.2235  1.6798  1.6798  1.4300  1.8656  1.8656
  1.5967  2.7692  2.7062  2.7062  1.7942  2.5181  2.5181  2.5670  2.5670  2.5166
  2.5166  2.1706  2.1706  2.1372  2.2082  2.3820  2.3820  1.9119

  free energy =  -0.650303595020E+02  energy without entropy=  -0.650371453662E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1551: real time    0.1551
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5019: real time    0.5019
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.7430: real time    0.7430

 eigenvalue-minimisations  :   132
 total energy-change (2. order) :-0.1538321E-04  (-0.1267888E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6281762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8714
  4.3046  3.6109  0.5394  0.7181  0.7181  1.1139  1.1139  0.9663  0.9663  0.9323
  0.9323  0.9264  1.1575  1.1575  1.2059  1.2059  1.6875  1.6875  1.4033  1.5564
  2.8549  1.9699  1.9699  2.7200  2.7200  1.8342  2.5218  2.5218  2.5377  2.5377
  2.5535  2.5535  2.1424  2.1424  2.1585  2.1585  2.4437  2.3707  2.3707

  free energy =  -0.650303748852E+02  energy without entropy=  -0.650371680499E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1606
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5520: real time    0.5520
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.7975: real time    0.7976

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1402649E-04  (-0.6818223E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6281794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9199
  4.2583  0.6240  0.6240  1.1469  1.1469  1.0338  1.0338  0.9379  0.9379  0.9655
  1.2651  1.4811  1.4811  1.5499  1.7169  1.7169  1.6960  2.9261  2.9261  2.0107
  2.0107  2.1865  2.1865  2.0837  2.2195  2.4913  2.4913  2.6205  2.6205  2.3506
  2.5254  2.5254  2.4629  2.4629  2.4809

  free energy =  -0.650303889116E+02  energy without entropy=  -0.650371861306E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1606
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5442: real time    0.5442
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    0.7883: real time    0.7883

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.4091014E-05  (-0.1866927E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6281797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9085
  4.3280  0.5421  0.7144  0.8257  1.1506  1.1506  0.9995  0.9995  0.9507  1.0577
  1.3264  1.3264  1.3067  1.3385  1.7645  1.7645  1.5940  1.6741  2.9172  2.8323
  2.0218  2.0218  2.2446  2.2446  2.1376  2.6981  2.4942  2.4942  2.3130  2.3501
  2.5744  2.5390  2.5390  2.4957  2.4957  2.4806

  free energy =  -0.650303930027E+02  energy without entropy=  -0.650371889361E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5855: real time    0.5855
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7452: real time    0.7452

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5572110E-06  (-0.4797059E-08)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6281797 magnetization 

  free energy =  -0.650303935599E+02  energy without entropy=  -0.650371882136E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0553: real time    0.0553
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1626: real time    0.1626
    STRESS:  cpu time    0.4435: real time    0.4435
    FORCOR:  cpu time    0.1657: real time    0.1657
    FORHAR:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0256: real time    0.0256
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.51503

 E6    (eV) :    -0.3550
 E8    (eV) :    -0.1601
 % E8        : 31.08
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4803.68821  4757.60381 -5629.80240    83.70417   -10.02437    10.87379
  Hartree  4737.95522  4733.34599 -4569.07570    50.77534    -4.10867     4.79794
  E(xc)    -114.00122  -114.25561  -118.30429     0.35399    -0.02697     0.02722
  Local   -9882.13555 -9838.09146  9798.54322  -130.54148    13.49549   -15.07892
  n-local   -17.92481   -19.55717   -20.42793     0.84613     0.06746    -0.03462
  augment    -2.37711    -2.32377    -2.21854    -0.02642     0.00150    -0.00177
  Kinetic   439.46740   456.97694   531.73256    -6.88076     0.38596    -0.59086
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.09206     0.07614    -0.00113     0.20352    -0.00671     0.00436
  -------------------------------------------------------------------------------------
  Total     -26.03757   -16.84277    -0.17186    -1.56552    -0.21632    -0.00286
  in kB     -74.44792   -48.15769    -0.49139    -4.47622    -0.61851    -0.00819
  external pressure =      -41.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.76 kB
  total pressure  =    -37.28 kB
  Total+kin.   -67.132     -44.534      -0.166      -6.064      -0.850      -0.828


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.54541892 eV

  energy  without entropy=      -65.55221358  energy(sigma->0) =      -65.54711759
  enthalpy is  TOTEN    =       -65.54538395 eV   P V=        0.00003497

 d Force = 0.5914958E+00[ 0.472E+00, 0.711E+00]  d Energy = 0.5889990E+00 0.250E-02
 d Force = 0.3788052E+01[ 0.343E+01, 0.414E+01]  d Ewald  = 0.3784652E+01 0.340E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -65.545384  see above
  kinetic energy EKIN   =         2.186799
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2114.72 K)
  nose potential ES     =         0.277000
  nose kinetic   EPS    =         1.279689
  ---------------------------------------------------
  total energy   ETOTAL =       -61.801896 eV

  maximum distance moved by ions :      0.81E-02


 mean value of Nose-termostat <S>:     0.390 mean value of <T> :  1966.960
 mean temperature <T/S>/<1/S>  :  2039.972

    WAVPRE:  cpu time    0.0346: real time    0.0346
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    9.9660: real time    9.9666


--------------------------------------- Iteration    181(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1579
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6259: real time    0.6260
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0528: real time    0.0528
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8450: real time    0.8450

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.4571069E+00  (-0.9439816E+00)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6227924 magnetization 

  free energy =  -0.654874999314E+02  energy without entropy=  -0.654931153903E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1567
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.7471: real time    0.7471
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0526: real time    0.0526
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9859: real time    0.9859

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.3386945E-02  (-0.2101998E-01)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6237996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8997
  4.7853  0.5712  0.5712  1.0244  1.0244  0.7458  1.1496  1.1496  0.8752  0.9226
  1.0170  1.0819  1.2834  1.3894  1.3894  1.7483  1.7483  2.9499  2.9499  1.7484
  1.7484  1.8138  2.3017  2.3017  2.1917  2.1917  2.2122  2.2122  2.6296  2.4511
  2.4511  2.4653  2.4653  2.5647  2.5304  2.5304  2.5008  2.5008

  free energy =  -0.654908868768E+02  energy without entropy=  -0.654976015497E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1574
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7674: real time    0.7674
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0316: real time    0.0316
    --------------------------------------------
      LOOP:  cpu time    1.0127: real time    1.0127

 eigenvalue-minimisations  :   242
 total energy-change (2. order) :-0.1339408E-02  (-0.1331358E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6239542 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8782
  4.7889  0.5469  0.5469  1.0339  1.0339  0.8620  0.8620  1.1533  1.1533  0.8779
  0.9217  1.0147  1.0925  1.2769  1.4214  1.4214  2.9541  2.9541  1.7355  1.7355
  1.6465  1.8962  1.8962  2.3167  2.3167  2.1602  2.1602  2.2226  2.2226  2.4428
  2.4428  2.6254  2.5935  2.4688  2.4688  2.5049  2.5049  2.4870  2.4870

  free energy =  -0.654922262850E+02  energy without entropy=  -0.654990341358E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8020: real time    0.8020
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.0434: real time    1.0434

 eigenvalue-minimisations  :   252
 total energy-change (2. order) :-0.6134582E-04  (-0.3671325E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6239924 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9192
  4.3786  0.5579  0.5579  1.0863  1.0863  1.0202  1.0202  0.9256  1.0389  1.3033
  1.3033  1.1618  1.2784  1.5478  1.5478  1.8768  1.8768  2.9782  1.8748  2.0847
  2.0847  2.0737  2.6863  2.6863  2.4642  2.4642  2.6661  2.6038  2.6038  2.2496
  2.2496  2.3502  2.4216  2.5316  2.5316

  free energy =  -0.654922876308E+02  energy without entropy=  -0.654990858783E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1570
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7452: real time    0.7452
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    0.9852: real time    0.9852

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.4762481E-05  (-0.7863893E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6239957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9155
  4.3840  0.5819  0.5819  1.0664  1.0664  0.8417  0.8417  1.1139  1.1139  1.0381
  1.2321  1.2321  1.5338  1.5338  1.5073  1.5073  3.0067  1.9362  1.9362  2.0562
  2.0562  1.9976  2.5619  2.5619  2.7440  2.7440  2.2202  2.2202  2.2074  2.6297
  2.6297  2.4477  2.4477  2.5262  2.4256  2.4256

  free energy =  -0.654922923933E+02  energy without entropy=  -0.654990689265E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1601
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5601: real time    0.5601
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0534: real time    0.0534
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.8018: real time    0.8018

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.6258182E-05  (-0.1230844E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6239968 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9107
  4.3883  0.5614  0.5614  1.0734  1.0734  0.8529  0.8529  1.1537  1.1537  0.9754
  1.0680  1.1954  1.1954  3.0327  1.4447  1.5958  1.5958  1.7601  1.9241  1.9241
  2.6594  2.6594  2.7417  2.7417  2.0924  2.0924  2.0217  2.2049  2.2049  2.6448
  2.6221  2.4128  2.4128  2.5278  2.4231  2.4231  2.4285

  free energy =  -0.654922986515E+02  energy without entropy=  -0.654990655714E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1645: real time    0.1645
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5108: real time    0.5185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0531: real time    0.0531
    MIXING:  cpu time    0.0340: real time    0.0340
    --------------------------------------------
      LOOP:  cpu time    0.7645: real time    0.7721

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.5014895E-05  (-0.5795096E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6239966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9052
  4.5265  1.0162  1.0162  0.6180  0.6180  0.8540  0.8540  0.8618  0.9789  1.1892
  1.1892  1.1290  1.2288  1.2288  1.5783  1.5783  3.0346  1.8200  1.8200  1.7791
  1.7791  2.6772  2.6772  2.7539  2.7539  2.0558  2.0558  2.2612  2.2612  2.2109
  2.6358  2.6358  2.4565  2.4565  2.5283  2.4230  2.4230  2.4334

  free energy =  -0.654923036664E+02  energy without entropy=  -0.654990699077E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1700: real time    0.1700
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.5789: real time    0.5789
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.8354: real time    0.8354

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1485996E-05  (-0.2426515E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6239964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9155
  4.5530  1.0721  1.0721  0.6037  0.6037  0.8451  0.8451  0.9468  0.9880  0.9880
  1.1894  1.1894  1.1213  1.3096  1.4058  1.5897  1.5897  3.1206  1.7428  1.9119
  1.9119  2.0127  2.0127  2.0305  2.8096  2.8096  2.6902  2.6902  2.2163  2.2163
  2.7126  2.4258  2.4258  2.6286  2.5976  2.5234  2.4334  2.4334  2.4354

  free energy =  -0.654923051524E+02  energy without entropy=  -0.654990698692E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1641: real time    0.1641
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5660: real time    0.5660
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0394: real time    0.0394
    --------------------------------------------
      LOOP:  cpu time    0.8273: real time    0.8273

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1396640E-05  (-0.1395533E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6239958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9956
  4.5064  1.1265  1.1265  0.8315  0.8315  0.7396  0.8303  0.8303  1.2465  1.2465
  1.4473  1.4473  1.5344  1.5344  3.0640  2.9749  1.9070  1.9070  1.9724  2.1794
  2.1794  2.0942  2.5004  2.5004  2.6778  2.6435  2.6435  2.5647  2.5647  2.5207
  2.2795  2.2795  2.3820  2.3820  2.3491

  free energy =  -0.654923065490E+02  energy without entropy=  -0.654990711104E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1618
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5725: real time    0.5725
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7364: real time    0.7364

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.4475414E-06  (-0.6460569E-08)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6239958 magnetization 

  free energy =  -0.654923069965E+02  energy without entropy=  -0.654990708688E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0524: real time    0.0524
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1714: real time    0.1714
    STRESS:  cpu time    0.4439: real time    0.4439
    FORCOR:  cpu time    0.1704: real time    0.1704
    FORHAR:  cpu time    0.0439: real time    0.0439
    MIXING:  cpu time    0.0244: real time    0.0244
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.51568

 E6    (eV) :    -0.3554
 E8    (eV) :    -0.1603
 % E8        : 31.08
    FORVDW:  cpu time    0.0051: real time    0.0051

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4800.13560  4756.67498 -5629.49630    81.60347   -10.49158    11.65385
  Hartree  4736.21214  4731.95172 -4569.44167    51.45460    -4.32310     5.23132
  E(xc)    -113.84307  -114.10923  -118.14862     0.34494    -0.02895     0.02957
  Local   -9878.41711 -9836.29260  9799.41784  -129.89703    14.19108   -16.31884
  n-local   -17.89951   -19.40805   -20.23849     0.86770     0.07031    -0.03570
  augment    -2.33586    -2.29655    -2.20457    -0.02252     0.00117    -0.00129
  Kinetic   438.65905   455.23775   530.54679    -6.44488     0.46688    -0.61717
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.09765     0.05042    -0.00111     0.19771    -0.00657     0.00515
  -------------------------------------------------------------------------------------
  Total     -28.20407   -18.80920    -0.18377    -1.89603    -0.12076    -0.05311
  in kB     -80.64251   -53.78022    -0.52546    -5.42122    -0.34527    -0.15185
  external pressure =      -44.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      4.64 kB
  total pressure  =    -40.34 kB
  Total+kin.   -71.580     -49.205      -0.232      -6.949      -0.585      -1.028


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.00798912 eV

  energy  without entropy=      -66.01475300  energy(sigma->0) =      -66.00968009
  enthalpy is  TOTEN    =       -66.00795415 eV   P V=        0.00003497

 d Force = 0.4663110E+00[ 0.323E+00, 0.610E+00]  d Energy = 0.4625702E+00 0.374E-02
 d Force = 0.4181846E+01[ 0.368E+01, 0.468E+01]  d Ewald  = 0.4175342E+01 0.650E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1617: real time    0.1617


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.007954  see above
  kinetic energy EKIN   =         2.561857
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2477.41 K)
  nose potential ES     =         0.287717
  nose kinetic   EPS    =         1.353129
  ---------------------------------------------------
  total energy   ETOTAL =       -61.805251 eV

  maximum distance moved by ions :      0.88E-02

    WAVPRE:  cpu time    0.0351: real time    0.0351
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0364: real time    0.0364
     LOOP+:  cpu time    9.9965: real time   10.0044


--------------------------------------- Iteration    182(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1603
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6133: real time    0.6133
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8358: real time    0.8358

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2371280E+00  (-0.1043275E+01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6193969 magnetization 

  free energy =  -0.657294345084E+02  energy without entropy=  -0.657347698618E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7626: real time    0.7626
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0268: real time    0.0268
    --------------------------------------------
      LOOP:  cpu time    1.0037: real time    1.0037

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.6828379E-02  (-0.2249931E-01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6204105 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9503
  4.5169  0.8275  0.8275  1.1833  1.1833  0.7135  0.7135  3.1578  0.8377  0.9345
  1.0589  1.1807  1.1807  1.4953  1.4953  1.4392  2.9589  1.7231  1.9831  1.9831
  2.1582  2.1582  2.0579  2.7139  2.6331  2.6331  2.5220  2.5220  2.5379  2.4930
  2.4930  2.3606  2.3606  2.2445  2.2445  2.3879  2.2458

  free energy =  -0.657362628876E+02  energy without entropy=  -0.657422615253E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.8145: real time    0.8153
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.0630: real time    1.0639

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.1322888E-02  (-0.1341960E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6205379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9254
  4.5109  3.1909  0.7350  0.7350  0.7112  0.7112  1.2251  1.2251  0.9407  0.9407
  0.9390  1.1904  1.1904  1.4918  1.4918  1.3453  1.3453  1.7268  2.9131  1.9910
  1.9910  2.1464  2.1464  2.0316  2.1080  2.5333  2.5333  2.6958  2.6404  2.6404
  2.3460  2.3460  2.5376  2.4898  2.4898  2.2438  2.3870  2.3079

  free energy =  -0.657375857760E+02  energy without entropy=  -0.657436556720E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1706: real time    0.1709
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8131: real time    0.8137
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    1.0688: real time    1.0698

 eigenvalue-minimisations  :   258
 total energy-change (2. order) :-0.7806472E-04  (-0.4074012E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6205763 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9203
  4.5126  3.4681  0.7930  0.7930  0.6815  0.6815  0.8352  0.8352  0.9442  1.0793
  1.0793  1.2107  1.2107  1.3177  1.3177  3.0511  1.3204  1.6600  1.6600  1.8008
  2.0555  2.0555  2.1522  2.1522  2.0814  2.0814  2.6839  2.3885  2.3885  2.6293
  2.5321  2.5321  2.2562  2.5246  2.4966  2.4966  2.3744  2.3744  2.3859

  free energy =  -0.657376638408E+02  energy without entropy=  -0.657437357812E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1574
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8208: real time    0.8209
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    1.0623: real time    1.0624

 eigenvalue-minimisations  :   258
 total energy-change (2. order) :-0.2327964E-04  (-0.8204994E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6205750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9350
  3.5180  3.3506  0.8650  0.8650  0.6385  1.1090  1.1090  0.8127  1.0455  1.0455
  1.0168  1.3202  1.4172  1.4172  1.8052  1.8052  2.8516  1.9270  1.9270  1.9522
  1.9522  2.1130  2.1130  2.4382  2.4382  2.3515  2.3515  2.6218  2.6218  2.5869
  2.5869  2.3607  2.4816  2.4816  2.4278

  free energy =  -0.657376871204E+02  energy without entropy=  -0.657437483011E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1563: real time    0.1563
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5812: real time    0.5812
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.8189: real time    0.8189

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3307292E-05  (-0.5280224E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6205756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9355
  3.5880  3.3616  0.9086  0.9086  0.6950  0.6950  1.0957  1.0957  0.8923  1.0385
  1.1433  1.2547  1.3951  1.3951  1.6902  1.6902  2.8529  1.7724  1.9509  1.9509
  2.0176  2.0176  2.2370  2.2370  2.3392  2.3392  2.4835  2.4835  2.6148  2.6148
  2.5991  2.5991  2.3597  2.4235  2.4693  2.4693

  free energy =  -0.657376904277E+02  energy without entropy=  -0.657437488171E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5306: real time    0.5306
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0344: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time    0.7813: real time    0.7813

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.8310441E-05  (-0.4088219E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6205748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9306
  3.5938  3.3581  0.8639  0.8639  0.5942  1.1209  1.1209  0.8290  0.8894  1.0686
  1.0686  1.0619  1.3841  1.3841  1.4364  1.8341  1.8341  1.7860  1.9994  1.9994
  2.8466  1.9344  2.1341  2.1341  2.7226  2.3434  2.3434  2.4776  2.4776  2.6036
  2.6036  2.5530  2.5530  2.3197  2.3593  2.4209  2.5146

  free energy =  -0.657376987381E+02  energy without entropy=  -0.657437574535E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5572: real time    0.5573
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0333: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time    0.8134: real time    0.8135

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.4293341E-05  (-0.2738155E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6205748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9171
  3.5904  3.3493  0.8678  0.8678  0.5836  1.0861  1.0861  0.7937  0.9055  0.9055
  1.0773  1.1641  1.1641  1.3508  1.4384  1.4384  2.8637  2.8637  1.7787  1.7787
  1.9004  1.9004  2.0081  2.0081  2.2316  2.2316  2.3394  2.3394  2.4784  2.4784
  2.5985  2.5985  2.5497  2.5497  2.5218  2.4303  2.3655  2.3655

  free energy =  -0.657377030315E+02  energy without entropy=  -0.657437643266E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1608
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5560: real time    0.5561
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0545: real time    0.0546
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.8022: real time    0.8024

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1113984E-05  (-0.8695486E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6205745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9346
  3.5481  3.5258  0.8755  0.8755  0.6056  1.1145  1.1145  0.8322  0.8877  0.8877
  1.0443  1.1099  1.1099  1.3151  1.3151  1.6086  1.6086  2.9562  2.9562  1.7732
  1.9253  1.9253  2.0457  2.0457  2.2111  2.2111  2.5561  2.5561  2.3471  2.3471
  2.6135  2.6135  2.5460  2.5460  2.5025  2.2738  2.3753  2.3753  2.3694

  free energy =  -0.657377041455E+02  energy without entropy=  -0.657437671913E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5597: real time    0.5597
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    0.8018: real time    0.8019

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1086425E-05  (-0.5726468E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6205743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9866
  3.9203  0.8641  0.8641  3.3626  1.0896  1.0896  0.8767  0.8767  0.9119  1.1320
  1.1320  3.0712  1.3907  1.6052  1.6052  1.6907  1.6907  2.0116  2.0116  2.1300
  2.1300  2.2503  2.2503  2.3460  2.3460  2.6858  2.5728  2.5728  2.5762  2.5433
  2.4589  2.4589  2.3549  2.3549  2.3028

  free energy =  -0.657377052319E+02  energy without entropy=  -0.657437686979E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5941: real time    0.5942
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7551: real time    0.7553

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1872609E-06  (-0.1969497E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6205743 magnetization 

  free energy =  -0.657377054191E+02  energy without entropy=  -0.657437685646E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1621: real time    0.1621
    STRESS:  cpu time    0.4463: real time    0.4463
    FORCOR:  cpu time    0.1659: real time    0.1659
    FORHAR:  cpu time    0.0432: real time    0.0432
    MIXING:  cpu time    0.0251: real time    0.0251
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.51691

 E6    (eV) :    -0.3562
 E8    (eV) :    -0.1607
 % E8        : 31.09
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4795.74242  4756.95921 -5629.17208    81.09360   -10.89419    12.50200
  Hartree  4734.15490  4731.08333 -4569.85424    52.37841    -4.52167     5.64489
  E(xc)    -113.71701  -113.98686  -118.02115     0.33938    -0.03077     0.03185
  Local   -9873.08260 -9836.01840  9800.11800  -130.79768    14.81355   -17.56772
  n-local   -17.86481   -19.22407   -20.07861     0.91068     0.07117    -0.04014
  augment    -2.30492    -2.27658    -2.19244    -0.02044     0.00090    -0.00113
  Kinetic   438.37816   453.57366   529.62299    -6.28764     0.54765    -0.63238
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.10314     0.01715    -0.00109     0.18711    -0.00622     0.00602
  -------------------------------------------------------------------------------------
  Total     -29.41466   -20.49021    -0.19626    -2.19658    -0.01959    -0.05661
  in kB     -84.10387   -58.58664    -0.56116    -6.28057    -0.05600    -0.16186
  external pressure =      -47.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      5.15 kB
  total pressure  =    -42.60 kB
  Total+kin.   -74.204     -53.283      -0.305      -7.630      -0.263      -1.031


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.25461602 eV

  energy  without entropy=      -66.26067916  energy(sigma->0) =      -66.25613180
  enthalpy is  TOTEN    =       -66.25458104 eV   P V=        0.00003497

 d Force = 0.2505089E+00[ 0.110E+00, 0.391E+00]  d Energy = 0.2466269E+00 0.388E-02
 d Force = 0.3793001E+01[ 0.323E+01, 0.435E+01]  d Ewald  = 0.3784719E+01 0.828E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.254581  see above
  kinetic energy EKIN   =         2.714554
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2625.07 K)
  nose potential ES     =         0.298751
  nose kinetic   EPS    =         1.438254
  ---------------------------------------------------
  total energy   ETOTAL =       -61.803022 eV

  maximum distance moved by ions :      0.91E-02

    WAVPRE:  cpu time    0.0357: real time    0.0357
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time   10.9586: real time   10.9610


--------------------------------------- Iteration    183(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1634: real time    0.1634
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6262: real time    0.6262
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8552: real time    0.8552

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1404753E-01  (-0.1042031E+01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6171312 magnetization 

  free energy =  -0.657517527665E+02  energy without entropy=  -0.657569836101E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1551: real time    0.1551
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7595: real time    0.7595
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    1.0002: real time    1.0002

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.9010007E-02  (-0.2127157E-01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6180425 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9508
  4.2860  0.8419  0.8419  3.3529  1.0662  1.0662  0.8210  0.8210  0.8624  0.8624
  0.9961  1.3029  1.3029  1.4650  1.4650  3.0049  1.7197  1.7767  1.7767  1.9491
  1.9491  2.2109  2.2109  2.2089  2.2089  2.3608  2.3608  2.6918  2.3072  2.3072
  2.6189  2.6189  2.4599  2.4599  2.5403  2.5403  2.5446

  free energy =  -0.657607627730E+02  energy without entropy=  -0.657661718190E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1523: real time    0.1523
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7882: real time    0.7883
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    1.0279: real time    1.0280

 eigenvalue-minimisations  :   242
 total energy-change (2. order) :-0.1265845E-02  (-0.1228598E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6181493 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9244
  4.2703  3.3249  0.9559  0.9559  0.7725  0.7725  1.1187  1.1187  0.8380  0.8380
  0.9977  1.0846  1.2728  1.2728  1.3886  1.3886  3.0437  1.6977  1.6977  1.7502
  1.9474  1.9474  2.2173  2.2173  2.7109  2.2263  2.2263  2.3764  2.3764  2.2894
  2.2894  2.6169  2.6169  2.4571  2.4571  2.5412  2.5412  2.5116

  free energy =  -0.657620286182E+02  energy without entropy=  -0.657673685922E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1542: real time    0.1542
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8610: real time    0.8611
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0578: real time    0.0578
    MIXING:  cpu time    0.0341: real time    0.0341
    --------------------------------------------
      LOOP:  cpu time    1.1091: real time    1.1092

 eigenvalue-minimisations  :   258
 total energy-change (2. order) :-0.3826234E-04  (-0.4031077E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6181923 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9195
  4.2683  3.3672  0.8523  0.8523  1.0852  1.0852  0.8028  0.8028  0.8720  0.9918
  0.9918  0.9972  1.4758  1.4758  1.2343  1.4194  1.4194  3.0472  1.6854  1.6854
  1.6844  2.2229  2.2229  1.9058  2.6911  2.3947  2.3947  2.1322  2.2397  2.2397
  2.2733  2.2733  2.6211  2.6211  2.4598  2.4598  2.5434  2.5434  2.5243

  free energy =  -0.657620668805E+02  energy without entropy=  -0.657674462330E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1565: real time    0.1565
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8387: real time    0.8387
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    1.0808: real time    1.0808

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.3496190E-05  (-0.1011939E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6181893 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9266
  3.9893  3.2633  0.6420  1.1119  1.1119  0.9209  0.9209  0.8392  1.1757  1.1757
  1.1082  1.1082  1.1293  1.4544  1.5207  1.8314  1.8314  2.0078  2.0078  1.9190
  2.7314  2.7027  2.6374  2.6374  2.3588  2.3588  2.5403  2.5403  2.5147  2.4033
  2.4033  2.1603  2.1603  2.0483  2.1632

  free energy =  -0.657620703767E+02  energy without entropy=  -0.657674370237E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1680: real time    0.1680
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.5797: real time    0.5797
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7501: real time    0.7501

 eigenvalue-minimisations  :   154
 total energy-change (2. order) : 0.4673384E-06  (-0.9598015E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6181893 magnetization 

  free energy =  -0.657620699094E+02  energy without entropy=  -0.657674361158E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1617: real time    0.1617
    STRESS:  cpu time    0.4379: real time    0.4379
    FORCOR:  cpu time    0.1672: real time    0.1673
    FORHAR:  cpu time    0.0435: real time    0.0435
    MIXING:  cpu time    0.0244: real time    0.0244
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.51844

 E6    (eV) :    -0.3572
 E8    (eV) :    -0.1612
 % E8        : 31.09
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4790.89203  4758.47432 -5628.84872    82.20274   -11.26076    13.40481
  Hartree  4731.97798  4730.83725 -4570.26721    53.51980    -4.70106     6.03494
  E(xc)    -113.63506  -113.90048  -117.93431     0.33773    -0.03241     0.03405
  Local   -9866.66526 -9837.33981  9800.55474  -133.27119    15.37286   -18.81214
  n-local   -17.83323   -19.01570   -19.96147     0.96799     0.07090    -0.04735
  augment    -2.28674    -2.26465    -2.18341    -0.02010     0.00074    -0.00117
  Kinetic   438.68091   452.10488   529.05108    -6.45890     0.62241    -0.63643
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.10552    -0.01981    -0.00106     0.17269    -0.00574     0.00697
  -------------------------------------------------------------------------------------
  Total     -29.59252   -21.74165    -0.20801    -2.54923     0.06694    -0.01633
  in kB     -84.61243   -62.16483    -0.59475    -7.28888     0.19141    -0.04670
  external pressure =      -49.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      5.21 kB
  total pressure  =    -43.91 kB
  Total+kin.   -74.846     -56.503      -0.378      -8.298       0.043      -0.849


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.28051413 eV

  energy  without entropy=      -66.28588034  energy(sigma->0) =      -66.28185569
  enthalpy is  TOTEN    =       -66.28047916 eV   P V=        0.00003497

 d Force = 0.2920186E-01[-0.922E-01, 0.151E+00]  d Energy = 0.2589812E-01 0.330E-02
 d Force = 0.3020339E+01[ 0.248E+01, 0.356E+01]  d Ewald  = 0.3011913E+01 0.843E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1564: real time    0.1564


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.280479  see above
  kinetic energy EKIN   =         2.645311
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2558.11 K)
  nose potential ES     =         0.310125
  nose kinetic   EPS    =         1.527177
  ---------------------------------------------------
  total energy   ETOTAL =       -61.797867 eV

  maximum distance moved by ions :      0.90E-02

    WAVPRE:  cpu time    0.0363: real time    0.0363
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time    6.9646: real time    6.9649


--------------------------------------- Iteration    184(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1608
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.6346: real time    0.6346
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8602: real time    0.8602

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1598340E+00  (-0.9619431E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6159477 magnetization 

  free energy =  -0.656022363602E+02  energy without entropy=  -0.656072098218E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1598
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.7934: real time    0.7934
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0533: real time    0.0533
    MIXING:  cpu time    0.0260: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    1.0349: real time    1.0350

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.9443393E-02  (-0.1849693E-01)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6165831 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8908
  4.0286  3.2604  0.8891  0.8891  1.0368  1.0368  0.7189  0.7189  1.1738  1.1738
  0.9349  0.9349  1.0075  1.2506  1.2630  1.4303  1.9353  1.9353  1.8125  1.8125
  1.9392  2.7344  2.7344  2.7390  2.0305  2.1800  2.1800  2.2807  2.2807  2.5657
  2.5657  2.5037  2.5037  2.4188  2.4188  2.3773  2.2646

  free energy =  -0.656116797532E+02  energy without entropy=  -0.656167641319E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1543: real time    0.1543
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7938: real time    0.7946
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0302: real time    0.0303
    --------------------------------------------
      LOOP:  cpu time    1.0344: real time    1.0353

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.8749378E-03  (-0.9403035E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6167197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8631
  4.0556  3.2765  0.6212  0.6212  0.8985  0.8985  1.0394  1.0394  0.7738  0.9380
  0.9380  1.0094  1.2470  1.2470  1.2506  1.2506  1.4396  1.9427  1.9427  1.8195
  1.8195  2.7376  2.7376  2.7576  1.9135  2.0264  2.1769  2.1769  2.5641  2.5641
  2.3144  2.3144  2.2240  2.5031  2.5031  2.4180  2.4180  2.3798

  free energy =  -0.656125546910E+02  energy without entropy=  -0.656175826521E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1550: real time    0.1550
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8502: real time    0.8504
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0294: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time    1.0903: real time    1.0905

 eigenvalue-minimisations  :   266
 total energy-change (2. order) :-0.4332423E-04  (-0.3586302E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6167858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8510
  4.0686  3.3436  0.7593  0.7593  1.0823  1.0823  0.8546  0.8546  0.7118  0.7118
  0.9459  0.9459  1.2798  1.2798  1.0681  1.2711  1.2711  1.8558  1.8558  1.7655
  1.7655  1.9597  1.9597  1.9408  2.7121  2.7121  2.7185  2.1578  2.1578  2.5884
  2.5884  2.4707  2.4707  2.3296  2.3296  2.2245  2.4784  2.4784  2.3794

  free energy =  -0.656125980153E+02  energy without entropy=  -0.656176089513E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1577: real time    0.1577
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7711: real time    0.7712
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0551
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.0133: real time    1.0134

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.2089220E-04  (-0.7643410E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6167893 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8695
  3.6963  3.2607  0.9528  0.9528  0.7626  0.7626  0.8870  0.8870  0.8740  0.9815
  0.9815  1.1332  1.4041  1.4041  1.8712  1.8712  1.4476  2.8158  1.8001  1.8001
  1.9160  1.9160  2.1932  2.1932  2.5995  2.5995  2.5181  2.5181  2.5147  2.5147
  2.4554  2.2989  2.2989  2.1521  2.1986

  free energy =  -0.656126189075E+02  energy without entropy=  -0.656176396218E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1580
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5873: real time    0.5873
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    0.8280: real time    0.8281

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2346995E-05  (-0.9394346E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6167923 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8717
  3.7000  0.9158  0.9158  3.2808  0.8041  0.8041  0.9619  0.9619  0.8803  0.8803
  0.9854  1.1476  1.1476  1.4351  1.4351  1.8752  1.8752  1.5061  1.8795  1.8795
  1.7264  2.7629  2.2461  2.2461  2.4733  2.4733  2.6136  2.6136  2.4648  2.4648
  2.5125  2.5125  2.4511  2.1193  2.2328  2.1957

  free energy =  -0.656126212545E+02  energy without entropy=  -0.656176339119E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1572
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5646: real time    0.5646
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0269: real time    0.0269
    --------------------------------------------
      LOOP:  cpu time    0.8070: real time    0.8071

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.3005219E-05  (-0.2929817E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6167935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8632
  3.7261  3.2691  0.9210  0.9210  0.8142  0.8142  0.9528  0.9528  0.8705  0.8832
  0.8832  0.9946  1.2706  1.2706  1.4229  1.4229  1.8601  1.8601  1.8683  1.8683
  1.7273  2.7818  1.9598  2.6046  2.6046  2.5317  2.5317  2.4599  2.4599  2.2975
  2.2975  2.4981  2.1750  2.1750  2.3987  2.2934  2.2934

  free energy =  -0.656126242597E+02  energy without entropy=  -0.656176410691E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1752: real time    0.1752
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5828: real time    0.5828
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7600: real time    0.7600

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.8220154E-06  (-0.1504649E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6167935 magnetization 

  free energy =  -0.656126250817E+02  energy without entropy=  -0.656176415407E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0558: real time    0.0558
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1647: real time    0.1647
    STRESS:  cpu time    0.4412: real time    0.4412
    FORCOR:  cpu time    0.1640: real time    0.1640
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0270: real time    0.0270
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52006

 E6    (eV) :    -0.3583
 E8    (eV) :    -0.1617
 % E8        : 31.10
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4785.80931  4761.05741 -5628.54424    84.85150   -11.60351    14.32074
  Hartree  4729.79559  4731.15849 -4570.67067    54.84848    -4.85700     6.39524
  E(xc)    -113.59516  -113.84913  -117.88639     0.34022    -0.03382     0.03608
  Local   -9859.61087 -9840.04143  9800.75625  -137.24417    15.86838   -20.01472
  n-local   -17.81549   -18.79482   -19.88651     1.03135     0.07001    -0.05596
  augment    -2.27923    -2.26134    -2.17742    -0.02036     0.00074    -0.00137
  Kinetic   439.47344   450.85868   528.81049    -6.97135     0.68651    -0.63078
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.10202    -0.05734    -0.00103     0.15509    -0.00527     0.00802
  -------------------------------------------------------------------------------------
  Total     -28.94207   -22.54713    -0.21717    -3.00924     0.12605     0.05725
  in kB     -82.75262   -64.46789    -0.62095    -8.60417     0.36041     0.16368
  external pressure =      -49.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      4.89 kB
  total pressure  =    -44.39 kB
  Total+kin.   -73.874     -58.849      -0.443      -9.115       0.278      -0.524


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.13268819 eV

  energy  without entropy=      -66.13770465  energy(sigma->0) =      -66.13394231
  enthalpy is  TOTEN    =       -66.13265322 eV   P V=        0.00003497

 d Force =-0.1452837E+00[-0.241E+00,-0.495E-01]  d Energy =-0.1478259E+00 0.254E-02
 d Force = 0.2202488E+01[ 0.173E+01, 0.268E+01]  d Ewald  = 0.2195149E+01 0.734E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.132653  see above
  kinetic energy EKIN   =         2.406672
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2327.34 K)
  nose potential ES     =         0.321827
  nose kinetic   EPS    =         1.612286
  ---------------------------------------------------
  total energy   ETOTAL =       -61.791868 eV

  maximum distance moved by ions :      0.85E-02

    WAVPRE:  cpu time    0.0363: real time    0.0363
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0381: real time    0.0381
     LOOP+:  cpu time    8.5753: real time    8.5769


--------------------------------------- Iteration    185(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1613: real time    0.1613
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6214: real time    0.6215
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8498: real time    0.8499

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2630721E+00  (-0.8343649E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6155329 magnetization 

  free energy =  -0.653495521992E+02  energy without entropy=  -0.653527497899E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1563: real time    0.1563
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7812: real time    0.7812
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    1.0230: real time    1.0231

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.8304992E-02  (-0.1527186E-01)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6159706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8273
  3.7355  3.4383  0.7919  0.7919  0.6877  0.6877  0.9298  0.9298  0.8203  0.9683
  0.9683  0.8957  0.9898  1.3849  1.3849  1.2349  1.2349  1.7945  1.7945  1.6079
  1.6079  1.8984  1.8984  2.3010  2.3010  2.1125  2.6693  2.5397  2.5397  2.5833
  2.5833  2.4650  2.4650  2.3038  2.3038  2.4004  2.5296  2.5445  2.1462

  free energy =  -0.653578571913E+02  energy without entropy=  -0.653616653913E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1561: real time    0.1561
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7602: real time    0.7602
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    1.0017: real time    1.0017

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.7886634E-03  (-0.7387742E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6161207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8247
  3.6129  0.8488  0.8488  3.0588  0.7660  0.7660  0.8517  0.8517  0.8118  0.9661
  0.9661  1.2647  1.2647  1.3399  1.3399  1.8862  1.8862  1.6580  1.7951  1.7951
  1.8942  2.2746  2.2746  2.0851  2.0851  2.6143  2.5394  2.5394  2.5458  2.4684
  2.4684  2.4831  2.3114  2.3114  2.3910

  free energy =  -0.653586458547E+02  energy without entropy=  -0.653624573376E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1574
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8836: real time    0.8836
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    1.1236: real time    1.1238

 eigenvalue-minimisations  :   282
 total energy-change (2. order) :-0.2020094E-04  (-0.3502321E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6161610 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8156
  3.6917  0.8628  0.8628  3.0927  0.6264  0.6264  1.0759  1.0759  0.8241  0.9108
  0.9652  0.9652  1.2254  1.2254  1.4172  1.4172  1.8951  1.8951  1.6973  1.7902
  1.7902  2.2519  2.2519  2.0733  2.0733  2.5523  2.5523  2.6194  2.2398  2.2398
  2.5590  2.4166  2.4166  2.2870  2.4891  2.4079

  free energy =  -0.653586660556E+02  energy without entropy=  -0.653624523759E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1565: real time    0.1565
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7606: real time    0.7606
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    1.0020: real time    1.0020

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1299665E-04  (-0.7703733E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6161586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8216
  3.6835  0.8542  0.8542  3.0965  0.6397  0.6397  1.4738  1.4738  0.9225  0.9225
  0.8541  0.8541  1.0343  1.0343  1.7909  1.7909  1.3865  1.3865  1.4697  1.6022
  2.1622  2.1622  2.3006  2.3006  1.9107  2.0715  2.0715  2.1907  2.4763  2.4763
  2.6191  2.5935  2.5243  2.5243  2.4555  2.3871  2.4101

  free energy =  -0.653586790523E+02  energy without entropy=  -0.653624687536E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1605
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5832: real time    0.5832
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0308: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time    0.8317: real time    0.8317

 eigenvalue-minimisations  :   162
 total energy-change (2. order) :-0.2341340E-04  (-0.1302344E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6161586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8240
  3.6780  0.8545  0.8545  3.1095  0.6494  0.6494  1.0671  1.0671  0.8503  0.8503
  0.9040  0.9618  0.9618  1.5065  1.5065  1.2927  1.2927  1.9482  1.9482  1.5973
  1.5973  2.2999  2.2999  2.3128  2.3128  2.0780  2.0780  2.0996  2.3730  2.3730
  2.5904  2.5904  2.3394  2.4634  2.4634  2.5199  2.5199  2.4509

  free energy =  -0.653587024657E+02  energy without entropy=  -0.653624930556E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6388: real time    0.6392
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0297: real time    0.0297
    --------------------------------------------
      LOOP:  cpu time    0.8837: real time    0.8841

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1142390E-04  (-0.7781492E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6161575 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8216
  3.6699  0.8563  0.8563  3.1086  0.6229  0.6229  0.7919  0.7919  1.0251  1.0251
  0.9596  0.9596  0.9448  1.5207  1.5207  1.1837  1.3196  1.3196  1.9366  1.9366
  1.6865  2.3780  2.3780  1.9720  1.9720  2.2859  2.2859  2.0450  2.4451  2.4451
  2.2829  2.2829  2.5746  2.5746  2.5370  2.5370  2.5576  2.3685  2.4633

  free energy =  -0.653587138896E+02  energy without entropy=  -0.653625038709E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1549: real time    0.1549
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5663: real time    0.5664
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0534: real time    0.0534
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.8041: real time    0.8042

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.9231447E-05  (-0.3455763E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6161570 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8766
  3.7872  0.8930  0.8930  0.6841  0.6841  0.7203  1.0223  1.0223  0.9486  1.2174
  1.2174  1.3351  1.6549  1.6549  1.4398  1.6349  1.8791  1.8791  2.8443  1.9988
  1.9988  2.3417  2.3417  2.1972  2.1972  2.5870  2.5870  2.5506  2.5506  2.4421
  2.4421  2.5958  2.5795  2.4616  2.3965

  free energy =  -0.653587231210E+02  energy without entropy=  -0.653625117318E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5027: real time    0.5027
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    0.7422: real time    0.7422

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.9543584E-05  (-0.3706732E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6161575 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8921
  4.1025  0.9031  0.9031  0.6770  0.6770  0.7288  1.1803  1.1803  0.9317  0.9317
  1.0675  1.2931  1.2931  1.7754  1.7754  1.6556  1.6556  1.7878  1.7878  2.9320
  2.3025  2.3025  2.8194  2.2053  2.2053  2.6744  2.5146  2.5146  2.5730  2.5730
  2.5872  2.1535  2.4668  2.3002  2.3002  2.3837

  free energy =  -0.653587326646E+02  energy without entropy=  -0.653625239871E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5580: real time    0.5580
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0269: real time    0.0269
    --------------------------------------------
      LOOP:  cpu time    0.7994: real time    0.7994

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.4375303E-05  (-0.1895851E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6161578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9061
  4.5386  0.9113  0.9113  0.6779  0.6779  0.7160  3.2322  0.9173  0.9173  0.9240
  1.0393  1.2777  1.2777  1.4996  1.4996  1.4130  1.4291  1.6321  1.9378  1.9378
  2.8490  2.3625  2.3625  2.0531  2.0531  2.1959  2.1959  2.5182  2.5182  2.5969
  2.5969  2.5182  2.5182  2.5746  2.4739  2.3856  2.3856

  free energy =  -0.653587370399E+02  energy without entropy=  -0.653625280332E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5670: real time    0.5671
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.8132: real time    0.8133

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1283258E-05  (-0.5499186E-08)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6161580 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9344
  5.0946  3.5748  0.8773  0.8773  0.6789  0.6789  0.7337  0.9603  0.9603  0.9501
  1.0294  1.2685  1.2685  1.2880  1.3917  1.3917  1.4966  1.5937  1.8042  1.9418
  1.9418  2.8401  2.3725  2.3725  2.0943  2.2316  2.2316  2.5167  2.5167  2.6535
  2.6535  2.5248  2.5248  2.5987  2.4737  2.4022  2.4022  2.2962

  free energy =  -0.653587383232E+02  energy without entropy=  -0.653625291221E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5817: real time    0.5817
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7431: real time    0.7431

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3655396E-06  (-0.2317830E-08)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6161580 magnetization 

  free energy =  -0.653587386887E+02  energy without entropy=  -0.653625293642E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0558: real time    0.0558
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1636: real time    0.1636
    STRESS:  cpu time    0.4418: real time    0.4418
    FORCOR:  cpu time    0.1620: real time    0.1620
    FORHAR:  cpu time    0.0458: real time    0.0458
    MIXING:  cpu time    0.0282: real time    0.0282
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52162

 E6    (eV) :    -0.3593
 E8    (eV) :    -0.1623
 % E8        : 31.11
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4780.64675  4764.39583 -5628.27471    88.93125   -11.91733    15.18963
  Hartree  4727.65937  4731.89982 -4571.07582    56.33274    -4.98531     6.71665
  E(xc)    -113.58688  -113.82400  -117.86789     0.34681    -0.03496     0.03788
  Local   -9852.27798 -9843.71905  9800.81506  -142.58589    16.28936   -21.11924
  n-local   -17.81471   -18.57390   -19.84686     1.09329     0.06854    -0.06430
  augment    -2.27981    -2.26426    -2.17394    -0.02176     0.00091    -0.00166
  Kinetic   440.58577   449.80118   528.81835    -7.76060     0.73822    -0.61918
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.09073    -0.09410    -0.00099     0.13445    -0.00494     0.00917
  -------------------------------------------------------------------------------------
  Total     -27.77586   -22.99613    -0.22444    -3.52972     0.15449     0.14895
  in kB     -79.41814   -65.75168    -0.64172   -10.09234     0.44172     0.42588
  external pressure =      -48.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      4.31 kB
  total pressure  =    -44.29 kB
  Total+kin.   -71.851     -60.518      -0.498     -10.013       0.416      -0.116


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.88035669 eV

  energy  without entropy=      -65.88414736  energy(sigma->0) =      -65.88130436
  enthalpy is  TOTEN    =       -65.88032171 eV   P V=        0.00003497

 d Force =-0.2504640E+00[-0.320E+00,-0.181E+00]  d Energy =-0.2523315E+00 0.187E-02
 d Force = 0.1560193E+01[ 0.117E+01, 0.195E+01]  d Ewald  = 0.1554612E+01 0.558E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1567


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -65.880322  see above
  kinetic energy EKIN   =         2.072337
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2004.03 K)
  nose potential ES     =         0.333826
  nose kinetic   EPS    =         1.687833
  ---------------------------------------------------
  total energy   ETOTAL =       -61.786326 eV

  maximum distance moved by ions :      0.78E-02

    WAVPRE:  cpu time    0.0352: real time    0.0352
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0379: real time    0.0380
     LOOP+:  cpu time   11.7646: real time   11.7658


--------------------------------------- Iteration    186(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6237: real time    0.6237
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.8487: real time    0.8487

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2948704E+00  (-0.6909490E+00)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6156214 magnetization 

  free energy =  -0.650638679606E+02  energy without entropy=  -0.650633953229E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1556: real time    0.1556
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7733: real time    0.7733
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0160: real time    1.0160

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.6771387E-02  (-0.1232306E-01)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6158166 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9534
  5.9377  0.9337  0.9337  0.7697  0.7697  0.7226  0.7800  3.1698  1.0371  1.0371
  1.0858  1.6713  1.6713  1.3246  1.3246  1.6299  1.6685  1.6685  1.8612  1.9474
  1.9474  2.4531  2.4531  2.7271  2.7271  2.0846  2.2609  2.2609  2.6360  2.6360
  2.5036  2.5036  2.3720  2.3720  2.4875

  free energy =  -0.650706393481E+02  energy without entropy=  -0.650712886950E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1558: real time    0.1558
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6910: real time    0.6911
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0598: real time    0.0598
    MIXING:  cpu time    0.0326: real time    0.0326
    --------------------------------------------
      LOOP:  cpu time    0.9413: real time    0.9413

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.7580750E-03  (-0.6150141E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6159677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9306
  5.9475  0.8939  0.8939  0.7730  0.7730  0.7835  0.8573  0.8573  1.6950  1.6950
  3.1662  1.0203  1.0203  1.1031  1.3455  1.3455  1.5887  1.5887  1.7863  1.7863
  1.9200  2.7421  2.7421  2.4572  2.4572  2.0396  2.2692  2.2692  2.6527  2.6033
  2.5080  2.5080  2.2912  2.2912  2.3609  2.4698

  free energy =  -0.650713974231E+02  energy without entropy=  -0.650720376021E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8585: real time    0.8585
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    1.1032: real time    1.1032

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.2985510E-04  (-0.2062360E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6159901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9188
  6.0622  0.9615  0.9615  0.7033  0.7516  0.7516  1.0489  1.0489  0.8557  0.8557
  1.6768  1.6768  1.0657  1.0657  3.1583  1.3265  1.4611  1.6543  1.6543  1.9013
  1.9013  1.9192  2.7141  2.7141  2.0442  2.4657  2.4657  2.6531  2.2441  2.2441
  2.3029  2.3029  2.4911  2.4911  2.5446  2.4281  2.4281

  free energy =  -0.650714272782E+02  energy without entropy=  -0.650720700954E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1534: real time    0.1534
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7400: real time    0.7400
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.9818: real time    0.9818

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.6998197E-05  (-0.3589057E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6159864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9249
  6.1028  0.9198  0.9198  3.1618  0.7315  0.7315  1.6707  1.6707  0.7695  0.8687
  0.8687  1.0730  1.0730  1.0609  1.0609  1.3427  1.3427  1.4346  1.8224  1.8224
  1.7320  1.9064  2.7537  2.7537  2.5212  2.5212  2.0530  2.2357  2.2357  2.5415
  2.5415  2.5926  2.5926  2.2446  2.3144  2.3144  2.4211  2.4211

  free energy =  -0.650714342764E+02  energy without entropy=  -0.650720662994E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1554: real time    0.1554
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5861: real time    0.5861
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.8313: real time    0.8313

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.6059016E-05  (-0.7640196E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6159877 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9157
  6.2175  0.9260  0.9260  3.1336  1.6901  1.6901  0.7357  0.7357  0.7892  0.7892
  0.8989  0.8989  0.9913  0.9913  1.0742  1.0742  1.4165  1.4877  1.4877  2.8957
  1.7386  1.9799  1.9799  1.9796  1.9796  2.3719  2.3719  2.6626  2.6626  2.5277
  2.5277  2.1899  2.2798  2.2798  2.5638  2.4783  2.4783  2.3895  2.4208

  free energy =  -0.650714403354E+02  energy without entropy=  -0.650720794330E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5886: real time    0.5886
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0299: real time    0.0299
    --------------------------------------------
      LOOP:  cpu time    0.8367: real time    0.8367

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1833219E-05  (-0.1546197E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6159889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9615
  5.9588  3.2359  0.9266  0.9266  0.8578  0.8578  0.8771  0.8771  1.2862  1.2862
  1.0638  1.0638  1.1525  1.8590  1.8590  1.5934  1.5934  1.7072  1.8543  1.8543
  1.8612  2.7312  2.0571  2.4892  2.4892  2.3672  2.3672  2.6546  2.2253  2.5758
  2.3294  2.4086  2.4524  2.4524  2.4998

  free energy =  -0.650714421686E+02  energy without entropy=  -0.650720807888E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1555: real time    0.1555
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5515: real time    0.5515
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0320: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time    0.8000: real time    0.8000

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1916498E-05  (-0.7977740E-08)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6159894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9577
  5.9653  3.3694  0.8189  0.8189  1.0757  1.0757  0.7883  0.9416  0.9416  0.8926
  1.8109  1.8109  1.1962  1.1962  1.2043  2.8271  1.5600  1.7730  1.7730  1.6113
  1.7016  1.8595  2.0327  2.0327  2.4920  2.4920  2.3712  2.3712  2.1958  2.5966
  2.5417  2.5417  2.3926  2.4340  2.4683  2.5044

  free energy =  -0.650714440851E+02  energy without entropy=  -0.650720829294E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1608
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5735: real time    0.5735
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0266: real time    0.0266
    --------------------------------------------
      LOOP:  cpu time    0.8216: real time    0.8216

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1127002E-05  (-0.3946867E-08)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6159892 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9602
  5.9615  3.5241  0.8676  0.8676  0.8472  0.8472  1.2466  1.2466  0.8208  0.8865
  0.9145  1.1803  1.1803  1.3449  1.9593  1.9593  1.6020  1.6114  1.7093  1.7750
  1.7750  1.9166  2.0703  2.0703  2.1862  2.3245  2.3245  2.5001  2.5001  2.6849
  2.6849  2.5706  2.5706  2.3963  2.5444  2.5444  2.5100

  free energy =  -0.650714452121E+02  energy without entropy=  -0.650720826043E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1618
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5458: real time    0.5458
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7096: real time    0.7096

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.8085863E-06  (-0.3054725E-08)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6159892 magnetization 

  free energy =  -0.650714460207E+02  energy without entropy=  -0.650720842656E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1637: real time    0.1637
    STRESS:  cpu time    0.4449: real time    0.4449
    FORCOR:  cpu time    0.1615: real time    0.1615
    FORHAR:  cpu time    0.0421: real time    0.0421
    MIXING:  cpu time    0.0274: real time    0.0274
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52302

 E6    (eV) :    -0.3603
 E8    (eV) :    -0.1628
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4775.53069  4768.10058 -5628.05350    94.33650   -12.18449    15.94471
  Hartree  4725.58227  4732.88341 -4571.50288    57.94090    -5.08301     6.98924
  E(xc)    -113.59681  -113.81347  -117.86595     0.35741    -0.03578     0.03934
  Local   -9844.94845 -9847.89728  9800.84731  -149.14535    16.62013   -22.06383
  n-local   -17.82829   -18.36328   -19.83199     1.14675     0.06633    -0.07104
  augment    -2.28381    -2.27126    -2.17209    -0.02414     0.00115    -0.00191
  Kinetic   441.83288   448.86728   528.96877    -8.73497     0.77687    -0.60487
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.07226    -0.13017    -0.00093     0.11083    -0.00489     0.01032
  -------------------------------------------------------------------------------------
  Total     -26.40143   -23.24183    -0.22892    -4.01208     0.15630     0.24196
  in kB     -75.48829   -66.45422    -0.65453   -11.47153     0.44691     0.69183
  external pressure =      -47.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.63 kB
  total pressure  =    -43.90 kB
  Total+kin.   -69.330     -61.841      -0.540     -10.819       0.457       0.308


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.59446526 eV

  energy  without entropy=      -65.59510351  energy(sigma->0) =      -65.59462482
  enthalpy is  TOTEN    =       -65.59443029 eV   P V=        0.00003497

 d Force =-0.2846390E+00[-0.332E+00,-0.237E+00]  d Energy =-0.2858914E+00 0.125E-02
 d Force = 0.1193748E+01[ 0.878E+00, 0.151E+01]  d Ewald  = 0.1190100E+01 0.365E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1604


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -65.594430  see above
  kinetic energy EKIN   =         1.715543
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1658.99 K)
  nose potential ES     =         0.346074
  nose kinetic   EPS    =         1.750744
  ---------------------------------------------------
  total energy   ETOTAL =       -61.782069 eV

  maximum distance moved by ions :      0.69E-02

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0366: real time    0.0366
     LOOP+:  cpu time   10.0410: real time   10.0412


--------------------------------------- Iteration    187(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6169: real time    0.6170
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0576: real time    0.0576
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8440: real time    0.8440

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2677586E+00  (-0.5586462E+00)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6158060 magnetization 

  free energy =  -0.648036865761E+02  energy without entropy=  -0.648013373392E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1567
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.7825: real time    0.7825
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0571: real time    0.0571
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    1.0271: real time    1.0271

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.5559756E-02  (-0.1004528E-01)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6158841 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9445
  5.9618  3.9017  0.8744  0.8744  0.6450  0.7141  1.1346  1.1346  0.9069  0.9069
  0.9172  1.0471  1.2133  1.2133  1.1515  1.5164  1.5164  2.0711  2.0711  1.6468
  1.6468  2.8238  2.8238  1.8507  1.8507  2.0567  2.0567  2.1586  2.3528  2.3528
  2.4597  2.4597  2.5792  2.5479  2.5479  2.3907  2.4787  2.4787  2.5014

  free energy =  -0.648092463325E+02  energy without entropy=  -0.648069502160E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1607
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7004: real time    0.7005
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.9481: real time    0.9481

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.5073926E-03  (-0.4133738E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6159844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9171
  4.9853  3.6735  0.9011  0.9011  0.7047  0.7047  0.8042  1.1519  1.1519  0.9021
  0.9021  1.4382  1.4382  1.2883  1.3084  1.5726  1.5726  2.1719  2.1719  1.8049
  1.8049  2.2571  2.2571  2.7349  2.5567  2.5567  2.3476  2.3476  2.5796  2.5074
  2.5074  2.5156  2.3478  2.1444  2.0845

  free energy =  -0.648097537251E+02  energy without entropy=  -0.648073488475E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1629: real time    0.1629
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8689: real time    0.8689
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0571: real time    0.0571
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    1.1158: real time    1.1158

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.2695131E-04  (-0.1386331E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6159995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9047
  5.0510  3.6720  0.9171  0.9171  0.6171  0.8258  0.8258  0.8764  0.8764  1.2170
  1.2170  0.9926  1.5166  1.5166  1.3079  1.4505  1.4505  1.6817  2.1352  2.1352
  1.8134  1.8134  2.7262  2.2843  2.2843  2.5313  2.5313  2.2945  2.2945  2.0852
  2.1997  2.5117  2.5117  2.5599  2.5426  2.3850

  free energy =  -0.648097806764E+02  energy without entropy=  -0.648073831387E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1582: real time    0.1582
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6779: real time    0.6779
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0569: real time    0.0569
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.9212: real time    0.9212

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.7668785E-05  (-0.4030908E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6159891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9142
  5.0870  3.6964  0.8146  0.8146  0.6868  0.8728  0.8728  0.8849  0.9329  1.0492
  1.0492  1.2629  1.2629  1.4117  1.4117  1.4463  1.4463  1.8863  1.8863  1.7589
  1.8211  2.1950  2.1950  2.3541  2.3541  2.0864  2.0864  2.5133  2.5133  2.7106
  2.6191  2.6191  2.4146  2.4146  2.5151  2.4398  2.4398

  free energy =  -0.648097883452E+02  energy without entropy=  -0.648073905570E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1569
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5206: real time    0.5206
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0282: real time    0.0282
    --------------------------------------------
      LOOP:  cpu time    0.7650: real time    0.7651

 eigenvalue-minimisations  :   138
 total energy-change (2. order) :-0.8074474E-05  (-0.8909205E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6159903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8984
  5.0663  3.7363  0.8047  0.8047  0.6525  0.9066  0.9066  0.8232  1.0673  1.0673
  0.8629  0.9575  1.2540  1.2540  1.5844  1.5844  1.4489  1.4489  1.7015  1.7570
  2.1883  2.1883  2.7572  2.3466  2.3466  2.5161  2.5161  1.9779  1.9779  2.1282
  2.1282  2.3698  2.3698  2.5645  2.5645  2.4323  2.5575  2.5218

  free energy =  -0.648097964196E+02  energy without entropy=  -0.648073971591E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5845: real time    0.5847
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    0.8302: real time    0.8303

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2881673E-05  (-0.3467583E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6159916 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9054
  5.3666  3.7665  0.9001  0.9001  0.8645  0.8645  0.7308  0.7787  0.7787  0.9615
  0.9615  1.1293  1.1293  1.2071  1.2882  1.2882  1.6219  1.6219  1.7156  1.7156
  1.9011  1.9011  2.3630  2.3630  2.2469  2.2469  2.7067  2.7067  2.5281  2.5281
  2.5647  2.5647  2.5171  2.3559  2.3559  2.3946  2.1959  2.1255  2.1527

  free energy =  -0.648097993013E+02  energy without entropy=  -0.648073972846E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5634: real time    0.5635
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7234: real time    0.7235

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1418998E-06  (-0.1449446E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6159916 magnetization 

  free energy =  -0.648097994432E+02  energy without entropy=  -0.648073975987E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1672: real time    0.1672
    STRESS:  cpu time    0.4402: real time    0.4402
    FORCOR:  cpu time    0.1623: real time    0.1623
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0277: real time    0.0277
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52424

 E6    (eV) :    -0.3611
 E8    (eV) :    -0.1632
 % E8        : 31.13
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4770.56799  4771.79599 -5627.89065   100.95355   -12.38158    16.52511
  Hartree  4723.56833  4733.90790 -4571.97054    59.62187    -5.14874     7.20356
  E(xc)    -113.61202  -113.80641  -117.86826     0.37208    -0.03623     0.04036
  Local   -9837.84782 -9852.08950  9800.96017  -156.73718    16.84487   -22.79334
  n-local   -17.85193   -18.16853   -19.82779     1.18574     0.06308    -0.07573
  augment    -2.28901    -2.27887    -2.17091    -0.02815     0.00150    -0.00215
  Kinetic   443.05942   447.97170   529.15490    -9.85392     0.80187    -0.58629
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.05105    -0.16589    -0.00087     0.08486    -0.00512     0.01133
  -------------------------------------------------------------------------------------
  Total     -25.07374   -23.45125    -0.23160    -4.40114     0.13964     0.32285
  in kB     -71.69210   -67.05299    -0.66220   -12.58397     0.39927     0.92311
  external pressure =      -46.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.96 kB
  total pressure  =    -43.51 kB
  Total+kin.   -66.777     -63.168      -0.570     -11.501       0.421       0.693


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.33403507 eV

  energy  without entropy=      -65.33163322  energy(sigma->0) =      -65.33343461
  enthalpy is  TOTEN    =       -65.33400009 eV   P V=        0.00003497

 d Force =-0.2597589E+00[-0.291E+00,-0.229E+00]  d Energy =-0.2604302E+00 0.671E-03
 d Force = 0.1106358E+01[ 0.851E+00, 0.136E+01]  d Ewald  = 0.1104438E+01 0.192E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1617: real time    0.1617


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -65.334000  see above
  kinetic energy EKIN   =         1.395280
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1349.29 K)
  nose potential ES     =         0.358522
  nose kinetic   EPS    =         1.800689
  ---------------------------------------------------
  total energy   ETOTAL =       -61.779509 eV

  maximum distance moved by ions :      0.58E-02

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0417: real time    0.0417
     LOOP+:  cpu time    8.3313: real time    8.3317


--------------------------------------- Iteration    188(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1609: real time    0.1609
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6284: real time    0.6284
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0596: real time    0.0596
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8574: real time    0.8574

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2022957E+00  (-0.4545969E+00)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6157336 magnetization 

  free energy =  -0.646075036332E+02  energy without entropy=  -0.646083956267E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1641: real time    0.1641
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7546: real time    0.7550
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0258: real time    0.0258
    --------------------------------------------
      LOOP:  cpu time    1.0023: real time    1.0028

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.4769411E-02  (-0.8357347E-02)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6158510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9365
  5.1870  3.7245  0.5915  0.5915  0.7778  0.7778  1.1552  1.1552  0.8596  1.0258
  1.1548  1.1548  1.6535  1.6535  1.3871  1.3871  1.4752  1.7736  1.7736  2.2063
  2.2063  1.9241  2.6877  2.6877  2.0977  2.4315  2.4315  2.4618  2.4618  2.2338
  2.3419  2.3419  2.5865  2.4873  2.4873  2.3788

  free energy =  -0.646122730441E+02  energy without entropy=  -0.646126756868E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1668: real time    0.1668
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.8528: real time    0.8528
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0266: real time    0.0266
    --------------------------------------------
      LOOP:  cpu time    1.1044: real time    1.1044

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.5248954E-03  (-0.4846684E-03)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6159601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9123
  5.2463  3.7292  0.5345  0.6785  0.6785  0.8005  0.8005  1.0922  1.0922  0.8619
  1.0161  1.1635  1.1635  1.6600  1.6600  1.4779  1.4779  1.4750  1.7479  1.7479
  2.2640  2.2640  1.9215  2.1384  2.6718  2.6718  2.4380  2.4380  2.2316  2.3549
  2.3549  2.4466  2.4466  2.5858  2.5350  2.5350  2.3526

  free energy =  -0.646127979395E+02  energy without entropy=  -0.646131598625E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7777: real time    0.7777
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0322: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time    1.0313: real time    1.0313

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.4608440E-04  (-0.1222659E-04)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6159585 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9086
  5.2812  3.7662  0.8970  0.8970  0.6371  0.6371  0.8078  0.8078  1.0680  1.0680
  0.9539  1.0107  1.1794  1.1794  1.6644  1.6644  1.5280  1.5280  1.7429  1.7429
  1.7229  2.2474  2.2474  1.9146  2.6555  2.6555  2.4660  2.4660  2.3774  2.3774
  2.4695  2.4695  2.5851  2.5111  2.5111  2.3767  2.2059  2.2059

  free energy =  -0.646128440239E+02  energy without entropy=  -0.646130933332E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1588: real time    0.1589
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7172: real time    0.7172
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.9656: real time    0.9657

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.1795105E-05  (-0.8040365E-06)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6159514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9057
  5.3152  3.7658  0.8366  0.8366  0.6803  0.6803  0.7335  0.7335  0.9811  0.9811
  1.0743  1.0743  1.0159  1.1295  1.5702  1.5702  2.2095  2.2095  1.5536  1.5536
  1.7923  1.7923  1.7871  1.9579  1.9579  2.6606  2.6606  2.4893  2.4893  2.3822
  2.3822  2.4742  2.4742  2.5969  2.5242  2.5242  2.2523  2.2523  2.3693

  free energy =  -0.646128458190E+02  energy without entropy=  -0.646131690068E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1609: real time    0.1610
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5769: real time    0.5770
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0574: real time    0.0574
    MIXING:  cpu time    0.0302: real time    0.0302
    --------------------------------------------
      LOOP:  cpu time    0.8275: real time    0.8276

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5482610E-05  (-0.1216296E-06)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6159511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9668
  5.1940  3.5774  0.6341  0.6341  0.9021  0.9021  0.8214  0.9446  0.9446  1.1704
  1.1704  1.1320  1.4121  2.3534  2.3534  1.6954  1.6954  1.9780  1.9780  1.8042
  1.9106  1.9106  2.0881  2.7056  2.3995  2.3995  2.5009  2.5009  2.3600  2.3600
  2.5620  2.5620  2.5583  2.4222  2.3004

  free energy =  -0.646128513016E+02  energy without entropy=  -0.646131801846E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1631: real time    0.1632
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6154: real time    0.6169
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7807: real time    0.7822

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.3815517E-06  (-0.9292169E-07)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6159511 magnetization 

  free energy =  -0.646128516832E+02  energy without entropy=  -0.646131992675E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0559: real time    0.0559
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1629: real time    0.1629
    STRESS:  cpu time    0.4639: real time    0.4639
    FORCOR:  cpu time    0.1699: real time    0.1699
    FORHAR:  cpu time    0.0519: real time    0.0519
    MIXING:  cpu time    0.0261: real time    0.0261
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52530

 E6    (eV) :    -0.3617
 E8    (eV) :    -0.1636
 % E8        : 31.14
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4765.83654  4775.18917 -5627.79240   108.62665   -12.48576    16.88576
  Hartree  4721.63636  4734.75959 -4572.49406    61.30071    -5.18336     7.35231
  E(xc)    -113.62193  -113.79398  -117.86479     0.39089    -0.03631     0.04089
  Local   -9831.16013 -9855.84786  9801.24039  -165.12084    16.95147   -23.27065
  n-local   -17.88607   -17.99212   -19.82133     1.20660     0.05833    -0.07943
  augment    -2.29259    -2.28518    -2.16979    -0.03378     0.00182    -0.00220
  Kinetic   444.19652   446.99640   529.28669   -11.14488     0.81259    -0.55327
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.03396    -0.20086    -0.00082     0.05836    -0.00557     0.01197
  -------------------------------------------------------------------------------------
  Total     -23.94288   -23.79248    -0.23377    -4.71630     0.11321     0.38539
  in kB     -68.45870   -68.02865    -0.66840   -13.48509     0.32370     1.10192
  external pressure =      -45.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.41 kB
  total pressure  =    -43.30 kB
  Total+kin.   -64.465     -64.858      -0.592     -12.216       0.333       1.008


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.13815499 eV

  energy  without entropy=      -65.13850258  energy(sigma->0) =      -65.13824189
  enthalpy is  TOTEN    =       -65.13812002 eV   P V=        0.00003497

 d Force =-0.1956916E+00[-0.218E+00,-0.174E+00]  d Energy =-0.1958801E+00 0.188E-03
 d Force = 0.1240661E+01[ 0.102E+01, 0.146E+01]  d Ewald  = 0.1240013E+01 0.648E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1571


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -65.138120  see above
  kinetic energy EKIN   =         1.148915
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1111.04 K)
  nose potential ES     =         0.371124
  nose kinetic   EPS    =         1.839529
  ---------------------------------------------------
  total energy   ETOTAL =       -61.778552 eV

  maximum distance moved by ions :      0.46E-02

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0369: real time    0.0369
     LOOP+:  cpu time    7.7490: real time    7.7514


--------------------------------------- Iteration    189(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1586
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6125: real time    0.6125
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0560
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.8357: real time    0.8357

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1162999E+00  (-0.3866692E+00)
 number of electron      32.0000005 magnetization 
 augmentation part        0.6154202 magnetization 

  free energy =  -0.644965514283E+02  energy without entropy=  -0.644978035700E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1614
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7598: real time    0.7598
       DOS:  cpu time    0.0002: real time    0.0069
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0258: real time    0.0258
    --------------------------------------------
      LOOP:  cpu time    1.0040: real time    1.0107

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.2483254E-02  (-0.7619873E-02)
 number of electron      32.0000005 magnetization 
 augmentation part        0.6155795 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9380
  5.2464  3.5808  0.6465  0.6465  0.9779  0.9779  0.8716  0.8716  0.8916  0.9876
  0.9876  1.1675  1.1675  1.2928  1.5320  1.5320  2.3894  2.3894  1.9693  1.9693
  1.7577  1.8421  1.8421  2.8245  2.7354  2.1688  2.1688  2.1724  2.3982  2.3982
  2.4912  2.4912  2.5477  2.5477  2.3980  2.3980  2.4285

  free energy =  -0.644990346826E+02  energy without entropy=  -0.645015654836E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1574
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7414: real time    0.7416
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0283: real time    0.0283
    --------------------------------------------
      LOOP:  cpu time    0.9851: real time    0.9852

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.8643114E-03  (-0.4655499E-03)
 number of electron      32.0000005 magnetization 
 augmentation part        0.6157175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9183
  5.2485  3.6630  0.6149  0.6149  1.0134  1.0134  0.8822  0.8822  0.8426  0.8426
  0.9725  0.9725  1.1570  1.1570  1.2965  2.8834  1.4954  2.3508  2.3508  2.0438
  2.0438  1.6441  1.7739  1.9432  1.9432  1.9576  2.7432  2.1402  2.3947  2.3947
  2.4823  2.4823  2.5357  2.5357  2.4858  2.2996  2.3998  2.3998

  free energy =  -0.644998989940E+02  energy without entropy=  -0.645023152926E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1606
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8348: real time    0.8348
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    1.0821: real time    1.0821

 eigenvalue-minimisations  :   268
 total energy-change (2. order) :-0.9549850E-04  (-0.2358275E-04)
 number of electron      32.0000005 magnetization 
 augmentation part        0.6157251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9118
  5.2479  3.6477  0.7448  0.7448  0.6142  1.0132  1.0132  0.7187  0.7368  0.9450
  0.9450  0.9002  1.1838  1.1838  1.1429  1.4663  1.4663  2.8725  2.3411  2.3411
  2.1911  2.1911  1.7460  1.8703  1.8703  2.6936  2.0226  2.1074  2.1074  2.4727
  2.4727  2.5655  2.5655  2.3427  2.3427  2.4798  2.4798  2.3854  2.3854

  free energy =  -0.644999944925E+02  energy without entropy=  -0.645024668873E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1605
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7682: real time    0.7683
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    1.0135: real time    1.0135

 eigenvalue-minimisations  :   240
 total energy-change (2. order) : 0.9350288E-06  (-0.1198263E-05)
 number of electron      32.0000005 magnetization 
 augmentation part        0.6157248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9416
  5.0266  3.2917  0.6216  0.7723  0.7723  0.7752  0.7752  0.9735  0.9735  1.2043
  1.2043  1.2295  1.2295  1.6117  1.6117  2.9141  1.7727  1.7727  2.2689  2.2689
  1.8886  1.9782  1.9782  2.1731  2.1731  2.2470  2.3524  2.5418  2.5418  2.4709
  2.4709  2.4171  2.5668  2.5668  2.5210

  free energy =  -0.644999935574E+02  energy without entropy=  -0.645024678779E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1629: real time    0.1629
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6427: real time    0.6427
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.8908: real time    0.8908

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.1488162E-05  (-0.2229842E-06)
 number of electron      32.0000005 magnetization 
 augmentation part        0.6157201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9418
  5.0228  3.2768  0.5060  0.8015  0.8015  0.6881  0.7654  1.0561  1.0561  1.1947
  1.1947  1.1393  1.1964  1.6138  1.6138  2.9501  1.5712  2.3544  2.3544  1.8673
  1.8673  1.8622  2.1707  2.1707  2.0591  2.0591  2.2545  2.5820  2.5820  2.3401
  2.4800  2.4800  2.5146  2.5146  2.5274  2.4164

  free energy =  -0.644999920693E+02  energy without entropy=  -0.645024586156E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5544: real time    0.5544
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.8013: real time    0.8013

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.7842119E-05  (-0.1141343E-06)
 number of electron      32.0000005 magnetization 
 augmentation part        0.6157179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9344
  5.0236  0.6034  0.6034  0.7467  0.7467  3.2759  0.7970  0.9814  0.9814  0.9381
  1.1901  1.2135  1.3568  1.3568  2.9537  1.6234  1.6234  2.2464  2.2464  1.7916
  1.7916  2.8030  1.9109  1.9650  1.9650  2.2077  2.2077  2.5911  2.4331  2.4331
  2.5279  2.5279  2.2716  2.5047  2.3583  2.3583  2.4176

  free energy =  -0.644999999114E+02  energy without entropy=  -0.645024616419E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1571
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5544: real time    0.5544
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.7994: real time    0.7994

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.8696922E-05  (-0.5091811E-07)
 number of electron      32.0000005 magnetization 
 augmentation part        0.6157175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9234
  5.0210  3.2838  0.6214  0.7121  0.7121  0.7817  0.7817  0.9800  0.9800  0.8524
  0.9767  1.2103  1.2103  1.3281  1.3281  1.6433  1.6433  2.9541  1.7142  2.8341
  1.8644  2.2401  2.2401  1.9943  1.9943  2.2374  2.2374  2.1756  2.1756  2.6406
  2.5900  2.5266  2.5266  2.4605  2.4605  2.3584  2.3584  2.4413

  free energy =  -0.645000086083E+02  energy without entropy=  -0.645024680365E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1567
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5663: real time    0.5663
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0333: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time    0.8174: real time    0.8174

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.4584195E-05  (-0.2527904E-07)
 number of electron      32.0000005 magnetization 
 augmentation part        0.6157175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9332
  5.0356  3.4906  0.6368  0.6738  0.6738  0.8112  0.8112  0.8378  0.9521  0.9521
  1.1330  1.1330  1.2859  1.2859  1.2146  3.0147  1.6672  1.6672  2.8689  1.7085
  1.8413  1.8413  2.2214  2.2214  2.0257  2.0257  2.1596  2.1596  2.6390  2.5647
  2.5647  2.5621  2.4607  2.4607  2.4576  2.3713  2.3713  2.2603  2.3334

  free energy =  -0.645000131925E+02  energy without entropy=  -0.645024749224E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1570
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5492: real time    0.5492
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.7920: real time    0.7920

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.3275114E-05  (-0.1735817E-07)
 number of electron      32.0000005 magnetization 
 augmentation part        0.6157173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9544
  4.6263  0.6555  0.6555  0.7359  0.7359  0.7833  3.2592  1.0544  1.0544  1.2453
  1.2453  1.2437  1.2437  1.5462  1.8205  1.8205  1.7629  1.7629  2.8446  1.9867
  1.9867  2.1747  2.1747  2.4179  2.4179  2.6535  2.6535  2.6176  2.6176  2.5187
  2.5187  2.4866  2.4866  2.3277  2.2678

  free energy =  -0.645000164676E+02  energy without entropy=  -0.645024783065E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1586
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5724: real time    0.5724
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7330: real time    0.7330

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.6819087E-06  (-0.5319416E-08)
 number of electron      32.0000005 magnetization 
 augmentation part        0.6157173 magnetization 

  free energy =  -0.645000171495E+02  energy without entropy=  -0.645024790699E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0561: real time    0.0561
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1631: real time    0.1631
    STRESS:  cpu time    0.4434: real time    0.4434
    FORCOR:  cpu time    0.1641: real time    0.1641
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0249: real time    0.0249
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52631

 E6    (eV) :    -0.3624
 E8    (eV) :    -0.1639
 % E8        : 31.14
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.38061  4778.09581 -5627.76112   117.12546   -12.47903    17.00285
  Hartree  4719.73812  4735.38770 -4573.08334    62.95409    -5.18602     7.42766
  E(xc)    -113.62068  -113.77029  -117.84972     0.41367    -0.03602     0.04083
  Local   -9824.86899 -9859.02311  9801.73226  -174.07982    16.93334   -23.46122
  n-local   -17.91589   -17.84039   -19.80600     1.20468     0.05266    -0.08047
  augment    -2.29382    -2.28922    -2.16822    -0.04076     0.00201    -0.00212
  Kinetic   445.12804   445.96593   529.32140   -12.55754     0.79855    -0.51702
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.02616    -0.23382    -0.00079     0.03382    -0.00609     0.01214
  -------------------------------------------------------------------------------------
  Total     -23.09641   -24.32503    -0.23318    -4.94640     0.07940     0.42266
  in kB     -66.03841   -69.55136    -0.66671   -14.14300     0.22703     1.20849
  external pressure =      -45.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =    -43.39 kB
  Total+kin.   -62.597     -66.980      -0.598     -12.989       0.204       1.224


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.02632752 eV

  energy  without entropy=      -65.02878944  energy(sigma->0) =      -65.02694300
  enthalpy is  TOTEN    =       -65.02629255 eV   P V=        0.00003497

 d Force =-0.1113249E+00[-0.128E+00,-0.944E-01]  d Energy =-0.1118275E+00 0.503E-03
 d Force = 0.1517980E+01[ 0.133E+01, 0.171E+01]  d Ewald  = 0.1518026E+01-0.465E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1582: real time    0.1582


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -65.026293  see above
  kinetic energy EKIN   =         0.993793
  kin. lattice  EKIN_LAT=         0.000000  (temperature  961.04 K)
  nose potential ES     =         0.383847
  nose kinetic   EPS    =         1.870415
  ---------------------------------------------------
  total energy   ETOTAL =       -61.778238 eV

  maximum distance moved by ions :      0.37E-02

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0370: real time    0.0370
     LOOP+:  cpu time   10.8995: real time   10.9066


--------------------------------------- Iteration    190(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6137: real time    0.6137
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8355: real time    0.8355

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2356332E-01  (-0.3557539E+00)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6149319 magnetization 

  free energy =  -0.644764531477E+02  energy without entropy=  -0.644798843754E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1551: real time    0.1551
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7866: real time    0.7878
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    1.0250: real time    1.0262

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.3203098E-03  (-0.7408691E-02)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6150552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9204
  4.7141  0.6782  0.6782  0.6185  0.6185  0.8767  0.8767  0.9597  0.9597  3.1722
  1.1624  1.1624  1.6628  1.6628  1.3490  1.4245  2.8437  1.7786  1.7786  1.8420
  1.8420  2.0472  2.0472  2.4421  2.4421  2.2150  2.2150  2.6457  2.6457  2.5890
  2.5890  2.2782  2.3530  2.3530  2.4977  2.4977  2.5351

  free energy =  -0.644767734575E+02  energy without entropy=  -0.644805253062E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1552: real time    0.1552
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8247: real time    0.8248
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0285: real time    0.0285
    --------------------------------------------
      LOOP:  cpu time    1.0662: real time    1.0664

 eigenvalue-minimisations  :   250
 total energy-change (2. order) :-0.5241998E-03  (-0.5124814E-03)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6152289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9061
  4.7631  3.2410  0.4404  0.6561  0.6561  0.7070  0.8835  0.8835  0.9274  0.9274
  1.1225  1.1225  1.2326  1.4402  1.4402  1.7132  1.7132  1.6869  1.8451  1.8905
  1.8905  2.0257  2.0257  2.8241  2.4615  2.4615  2.2095  2.2095  2.6399  2.6399
  2.3152  2.5186  2.5186  2.5548  2.5220  2.4537  2.4537  2.4141

  free energy =  -0.644772976573E+02  energy without entropy=  -0.644811095896E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1550: real time    0.1550
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7270: real time    0.7270
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0301: real time    0.0301
    --------------------------------------------
      LOOP:  cpu time    0.9702: real time    0.9702

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.7914841E-04  (-0.1616524E-04)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6152021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9032
  4.7652  3.2277  0.6646  0.6646  0.6637  0.6637  0.6198  0.9429  0.9429  0.8997
  0.8997  1.6663  1.6663  1.2678  1.2678  1.2904  1.3574  1.6718  1.8719  1.8719
  1.8923  2.0439  2.0439  2.8284  2.3404  2.3404  2.4863  2.4863  2.1352  2.2314
  2.2314  2.6643  2.6643  2.4007  2.4805  2.4805  2.5406  2.5406  2.5068

  free energy =  -0.644773768057E+02  energy without entropy=  -0.644811757299E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1554: real time    0.1554
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7362: real time    0.7362
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9767: real time    0.9767

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.4414477E-04  (-0.1306648E-05)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6151877 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8388
  0.5904  0.5904  0.7775  0.7775  0.8593  0.8593  0.9518  1.0754  1.2857  1.2857
  1.3350  1.3350  3.0399  1.5169  1.7237  1.7237  2.1806  2.1806  1.8501  2.0507
  2.0507  2.7559  2.7559  2.3208  2.3208  2.5715  2.5715  2.6322  2.5150  2.4866
  2.4866  2.1030  2.2190  2.2190  2.3592

  free energy =  -0.644774209505E+02  energy without entropy=  -0.644812377068E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1554: real time    0.1554
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5869: real time    0.5869
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0567: real time    0.0567
    MIXING:  cpu time    0.0252: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    0.8262: real time    0.8263

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2082174E-04  (-0.1360757E-06)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6151869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8501
  0.5917  0.5917  0.7996  0.7996  0.8462  0.8462  3.0837  0.9708  1.1288  1.1288
  1.1724  1.4045  1.4045  1.3323  1.4799  2.8270  2.8270  2.1812  2.1812  1.8456
  1.8456  2.0292  2.0292  2.6065  2.6065  2.6189  2.3176  2.3176  2.5514  2.4548
  2.4548  2.4950  2.1043  2.1043  2.3118  2.3118

  free energy =  -0.644774417723E+02  energy without entropy=  -0.644812523092E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1570
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5946: real time    0.5947
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0580: real time    0.0580
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    0.8381: real time    0.8382

 eigenvalue-minimisations  :   162
 total energy-change (2. order) :-0.1539287E-04  (-0.2137666E-06)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6151824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8463
  0.4719  0.6467  0.6467  0.7821  0.7821  0.8921  0.8921  1.0281  1.1454  1.2811
  1.2811  1.4083  1.4083  3.0817  1.4739  2.1239  2.1239  2.8706  2.7564  2.7564
  1.8101  1.8101  1.9223  1.9922  1.9922  2.3193  2.3193  2.4946  2.4946  2.6198
  2.5399  2.5399  2.4662  2.4662  2.3097  2.1818  2.1818

  free energy =  -0.644774571651E+02  energy without entropy=  -0.644812618865E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1577: real time    0.1577
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5106: real time    0.5106
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0300: real time    0.0300
    --------------------------------------------
      LOOP:  cpu time    0.7595: real time    0.7595

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.8673193E-05  (-0.3866112E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6151819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8460
  0.5157  0.6345  0.6345  0.7953  0.7953  0.8655  0.8655  3.1134  0.9848  1.1407
  1.2006  1.2006  1.4365  1.4365  1.6374  1.6374  2.9097  2.0575  2.0575  1.7531
  1.8176  1.9452  1.9452  2.6619  2.6619  2.6952  2.6952  2.1040  2.1040  2.3207
  2.3207  2.5985  2.5563  2.4542  2.4542  2.4594  2.3405  2.3405

  free energy =  -0.644774658383E+02  energy without entropy=  -0.644812735267E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1635: real time    0.1635
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5860: real time    0.5860
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0300: real time    0.0300
    --------------------------------------------
      LOOP:  cpu time    0.8398: real time    0.8398

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.8392190E-05  (-0.2546119E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6151821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8689
  3.7960  0.5858  0.6236  0.6236  0.7892  0.7892  0.9060  0.9542  0.9542  1.0764
  1.1616  1.2536  1.4645  1.4645  1.3753  1.3753  2.9087  2.9087  1.5965  2.0549
  2.0549  1.8379  1.9237  1.9237  2.8077  2.1231  2.1231  2.5893  2.5893  2.3413
  2.3413  2.2729  2.2729  2.6134  2.4659  2.4659  2.5439  2.4874  2.4478

  free energy =  -0.644774742305E+02  energy without entropy=  -0.644812828693E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5273: real time    0.5273
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.7751: real time    0.7751

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.7667174E-05  (-0.2881119E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6151809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9290
  4.1973  0.6622  0.6622  0.6098  0.8549  0.8549  0.9274  1.1373  1.4250  1.4250
  1.1923  1.2363  1.4969  1.8270  1.8270  1.7353  1.9136  1.9136  2.8467  2.8467
  2.8650  2.0798  2.0798  1.9669  2.2929  2.2929  2.2160  2.6133  2.6133  2.5965
  2.5004  2.5004  2.3489  2.4865  2.4701

  free energy =  -0.644774818977E+02  energy without entropy=  -0.644812897148E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1627: real time    0.1627
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5624: real time    0.5626
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.8105: real time    0.8107

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2041440E-05  (-0.8653502E-08)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6151807 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9193
  4.2319  0.6519  0.6519  0.7114  0.7114  0.8471  0.8471  1.0407  1.0407  1.3727
  1.3727  1.4217  1.4217  1.7203  1.7203  2.8888  2.8888  2.8632  1.6388  1.9246
  1.9246  1.9472  1.9472  2.1383  2.1383  2.2610  2.2610  2.6266  2.6266  2.5014
  2.5014  2.3455  2.4187  2.4187  2.5353  2.5353

  free energy =  -0.644774839391E+02  energy without entropy=  -0.644812915051E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1637: real time    0.1637
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5989: real time    0.5990
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7649: real time    0.7649

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2503102E-06  (-0.2153356E-08)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6151807 magnetization 

  free energy =  -0.644774841894E+02  energy without entropy=  -0.644812917196E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0125: real time    0.0125
    FORNL :  cpu time    0.1630: real time    0.1630
    STRESS:  cpu time    0.4388: real time    0.4388
    FORCOR:  cpu time    0.1724: real time    0.1724
    FORHAR:  cpu time    0.0626: real time    0.0626
    MIXING:  cpu time    0.0393: real time    0.0393
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52735

 E6    (eV) :    -0.3631
 E8    (eV) :    -0.1643
 % E8        : 31.15
    FORVDW:  cpu time    0.0059: real time    0.0059

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4757.20597  4780.43919 -5627.79524   126.12524   -12.34976    16.87625
  Hartree  4717.85271  4735.88012 -4573.73964    64.56382    -5.15520     7.42666
  E(xc)    -113.60942  -113.73609  -117.82391     0.43930    -0.03533     0.04013
  Local   -9818.89835 -9861.68672  9802.42189  -183.32397    16.78230   -23.34817
  n-local   -17.91695   -17.71513   -19.78010     1.18120     0.04680    -0.07562
  augment    -2.29353    -2.28981    -2.16564    -0.04883     0.00203    -0.00207
  Kinetic   445.68085   445.02317   529.26878   -13.90295     0.76092    -0.50399
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.02821    -0.26329    -0.00079     0.01309    -0.00657     0.01188
  -------------------------------------------------------------------------------------
  Total     -22.62457   -24.96619    -0.23230    -4.95310     0.04518     0.42506
  in kB     -64.68932   -71.38460    -0.66419   -14.16214     0.12919     1.21535
  external pressure =      -45.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =    -43.76 kB
  Total+kin.   -61.454     -69.223      -0.598     -13.412       0.063       1.309


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.00483008 eV

  energy  without entropy=      -65.00863761  energy(sigma->0) =      -65.00578196
  enthalpy is  TOTEN    =       -65.00479510 eV   P V=        0.00003497

 d Force =-0.2146170E-01[-0.370E-01,-0.590E-02]  d Energy =-0.2149745E-01 0.357E-04
 d Force = 0.1865167E+01[ 0.168E+01, 0.205E+01]  d Ewald  = 0.1865365E+01-0.198E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1702: real time    0.1702


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -65.004795  see above
  kinetic energy EKIN   =         0.931940
  kin. lattice  EKIN_LAT=         0.000000  (temperature  901.22 K)
  nose potential ES     =         0.396668
  nose kinetic   EPS    =         1.897077
  ---------------------------------------------------
  total energy   ETOTAL =       -61.779110 eV

  maximum distance moved by ions :      0.42E-02


 mean value of Nose-termostat <S>:     0.569 mean value of <T> :  1797.355
 mean temperature <T/S>/<1/S>  :  1860.833

    WAVPRE:  cpu time    0.0356: real time    0.0356
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0389: real time    0.0389
     LOOP+:  cpu time   11.6872: real time   11.6891


--------------------------------------- Iteration    191(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1729: real time    0.1729
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6530: real time    0.6532
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8925: real time    0.8927

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.5731348E-01  (-0.3575544E+00)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6141889 magnetization 

  free energy =  -0.645347974176E+02  energy without entropy=  -0.645472370309E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1493: real time    0.1493
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7605: real time    0.7605
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0272: real time    0.0272
    --------------------------------------------
      LOOP:  cpu time    0.9976: real time    0.9976

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.3817623E-03  (-0.7307837E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6141717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9038
  4.4655  0.5643  0.7034  0.7034  0.7127  0.9129  0.9129  0.9372  0.9372  0.9358
  1.0856  1.4145  1.4145  1.5247  1.5247  2.8311  2.8311  2.7413  2.7413  1.7313
  1.7313  2.0097  2.0097  1.9151  1.9151  2.6120  2.6120  2.3388  2.3388  2.5073
  2.5073  2.5014  2.4730  2.4730  2.3405  2.2873  2.1280  2.0184

  free energy =  -0.645351791799E+02  energy without entropy=  -0.645463967604E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7494: real time    0.7494
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0600: real time    0.0600
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    0.9990: real time    0.9990

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.6495150E-03  (-0.5243796E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6143348 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8996
  4.5739  0.6214  0.6214  0.5475  0.6726  0.9698  0.9698  0.9067  0.9067  1.0252
  1.0987  1.0987  1.5302  1.5302  1.5078  1.5078  1.7609  1.7609  2.0336  2.0336
  2.8405  2.8405  2.7414  2.7414  1.9623  1.9623  2.6376  2.6376  2.3171  2.3171
  2.5119  2.5119  2.4817  2.4817  2.4987  2.4267  2.2743  2.0562  2.1672

  free energy =  -0.645358286949E+02  energy without entropy=  -0.645469089233E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1484: real time    0.1484
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8479: real time    0.8481
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.0841: real time    1.0842

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.3411580E-04  (-0.1585238E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6143354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9252
  4.2339  0.6159  0.7296  0.7296  0.9806  0.9806  0.7770  1.0442  1.0442  0.9678
  2.9187  1.6078  1.6078  1.7129  1.7129  1.7954  1.7954  1.7208  2.7005  2.7005
  2.7229  1.9763  1.9763  2.5711  2.5711  2.0303  2.3327  2.3327  2.1419  2.2067
  2.5427  2.4033  2.4033  2.3451  2.4496

  free energy =  -0.645358628107E+02  energy without entropy=  -0.645469616658E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1492: real time    0.1492
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7696: real time    0.7696
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0580: real time    0.0580
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    1.0036: real time    1.0037

 eigenvalue-minimisations  :   234
 total energy-change (2. order) :-0.8188454E-06  (-0.1553558E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6143447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9150
  4.2487  0.6724  0.6724  0.8373  0.8373  0.7871  0.9162  0.9162  0.9878  1.2052
  1.2052  2.9424  1.8133  1.8133  1.5466  1.8333  1.8333  1.7086  1.7086  1.9166
  1.9166  2.6621  2.6621  2.0327  2.7163  2.3677  2.3677  2.5564  2.5564  2.1570
  2.2253  2.4536  2.4536  2.5303  2.3965  2.4821

  free energy =  -0.645358636295E+02  energy without entropy=  -0.645470003968E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1538: real time    0.1538
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5907: real time    0.5907
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.8314: real time    0.8314

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.1534782E-05  (-0.1567173E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6143494 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9123
  4.2507  0.6524  0.6524  0.8578  0.8578  0.7436  0.8058  0.8058  1.1442  1.1442
  1.1351  1.5141  1.5141  2.9530  1.8010  1.8010  1.7150  1.7150  1.9225  1.9225
  1.9539  2.0366  2.2292  2.2292  2.7313  2.5923  2.5923  2.6657  2.6657  2.1556
  2.3375  2.3375  2.4297  2.4297  2.5513  2.5098  2.3981

  free energy =  -0.645358620947E+02  energy without entropy=  -0.645469991490E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1534: real time    0.1534
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6091: real time    0.6093
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7645: real time    0.7647

 eigenvalue-minimisations  :   148
 total energy-change (2. order) : 0.1971307E-06  (-0.7290141E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6143494 magnetization 

  free energy =  -0.645358618976E+02  energy without entropy=  -0.645469999657E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0147: real time    0.0147
    FORNL :  cpu time    0.1642: real time    0.1642
    STRESS:  cpu time    0.4410: real time    0.4410
    FORCOR:  cpu time    0.1633: real time    0.1633
    FORHAR:  cpu time    0.0504: real time    0.0505
    MIXING:  cpu time    0.0267: real time    0.0267
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52845

 E6    (eV) :    -0.3638
 E8    (eV) :    -0.1647
 % E8        : 31.16
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4753.29794  4782.23497 -5627.88946   135.20241   -12.09364    16.52867
  Hartree  4716.06652  4736.20828 -4574.45175    66.05416    -5.09446     7.35612
  E(xc)    -113.59039  -113.69447  -117.79010     0.46609    -0.03428     0.03890
  Local   -9813.33296 -9863.78265  9803.27924  -192.41931    16.49258   -22.96221
  n-local   -17.88861   -17.61071   -19.74484     1.14382     0.03959    -0.06610
  augment    -2.29143    -2.28702    -2.16192    -0.05744     0.00192    -0.00198
  Kinetic   445.87009   444.16788   529.14413   -15.07092     0.72055    -0.50944
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.03729    -0.28831    -0.00081    -0.00333    -0.00695     0.01137
  -------------------------------------------------------------------------------------
  Total     -22.52379   -25.66968    -0.23315    -4.68452     0.02531     0.39532
  in kB     -64.40115   -73.39605    -0.66663   -13.39420     0.07237     1.13032
  external pressure =      -46.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.79 kB
  total pressure  =    -44.37 kB
  Total+kin.   -61.102     -71.404      -0.596     -13.258      -0.038       1.271


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.06431512 eV

  energy  without entropy=      -65.07545319  energy(sigma->0) =      -65.06709964
  enthalpy is  TOTEN    =       -65.06428014 eV   P V=        0.00003497

 d Force = 0.5904325E-01[ 0.395E-01, 0.786E-01]  d Energy = 0.5948504E-01-0.442E-03
 d Force = 0.2206455E+01[ 0.203E+01, 0.238E+01]  d Ewald  = 0.2206468E+01-0.121E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1574


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -65.064280  see above
  kinetic energy EKIN   =         0.950697
  kin. lattice  EKIN_LAT=         0.000000  (temperature  919.36 K)
  nose potential ES     =         0.409578
  nose kinetic   EPS    =         1.923183
  ---------------------------------------------------
  total energy   ETOTAL =       -61.780822 eV

  maximum distance moved by ions :      0.48E-02

    WAVPRE:  cpu time    0.0363: real time    0.0363
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0382: real time    0.0382
     LOOP+:  cpu time    7.7301: real time    7.7308


--------------------------------------- Iteration    192(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1527: real time    0.1527
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6217: real time    0.6217
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8416: real time    0.8416

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1141651E+00  (-0.3830928E+00)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6132531 magnetization 

  free energy =  -0.646500272166E+02  energy without entropy=  -0.646627679452E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7314: real time    0.7314
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0286: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time    0.9797: real time    0.9798

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.2317053E-02  (-0.7371736E-02)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6132384 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8923
  4.3090  0.5979  0.5979  0.6346  0.7924  0.7924  0.7850  1.1777  1.1777  0.9502
  0.9502  1.0314  3.0422  1.3806  1.7244  1.7244  1.5238  1.8562  1.8562  1.7384
  1.7384  2.7237  2.6572  2.6572  2.6366  2.6366  2.5697  2.5096  2.5096  2.2864
  2.2864  2.0523  2.0523  2.4661  2.2910  2.2910  2.3320  2.3320  2.1270

  free energy =  -0.646523442692E+02  energy without entropy=  -0.646660519317E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1578
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7227: real time    0.7228
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.9701: real time    0.9701

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.4464946E-03  (-0.5163113E-03)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6133502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8900
  3.9563  0.5753  0.5753  1.0462  1.0462  0.8700  0.8700  0.8289  0.8773  1.0909
  1.0909  1.4828  1.7389  1.7389  2.1333  2.1333  2.9112  1.6892  1.8892  1.8892
  1.8340  2.0706  2.2402  2.2402  2.6983  2.6983  2.2249  2.2249  2.5801  2.5801
  2.5126  2.5126  2.4396  2.4396  2.4218

  free energy =  -0.646527907638E+02  energy without entropy=  -0.646663849644E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.8167: real time    0.8168
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.0649: real time    1.0651

 eigenvalue-minimisations  :   246
 total energy-change (2. order) :-0.2452626E-04  (-0.1537462E-04)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6133387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8854
  3.9534  0.5837  0.5837  0.8362  0.8362  0.7973  0.8860  0.8860  1.3032  1.3032
  1.1455  1.1455  1.7979  1.7979  1.5547  1.7360  1.7360  2.1536  2.1536  2.9248
  1.8283  2.0417  2.0417  2.7015  2.7015  2.2581  2.2581  2.1889  2.1889  2.5847
  2.5847  2.5374  2.5374  2.4370  2.4370  2.4322

  free energy =  -0.646528152900E+02  energy without entropy=  -0.646663967465E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7696: real time    0.7699
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0353: real time    0.0356
    --------------------------------------------
      LOOP:  cpu time    1.0246: real time    1.0252

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1284167E-04  (-0.1222550E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6133288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8809
  3.9547  0.6039  0.6039  0.8040  0.8040  0.7711  0.8726  0.8726  1.0180  1.0180
  1.3055  1.3055  1.5995  1.5995  2.0954  2.0954  2.9370  1.6404  1.6404  1.7967
  1.9563  1.9563  1.9986  2.7565  2.2387  2.2387  2.1622  2.5620  2.5620  2.6085
  2.6085  2.2891  2.4292  2.4292  2.5143  2.5143  2.4321

  free energy =  -0.646528281317E+02  energy without entropy=  -0.646664031655E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1684: real time    0.1692
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5768: real time    0.5768
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0282: real time    0.0282
    --------------------------------------------
      LOOP:  cpu time    0.8346: real time    0.8355

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.9742495E-05  (-0.1996019E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6133282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8735
  3.9598  0.5783  0.5783  0.7684  0.7684  0.8311  0.8311  0.8905  0.8905  1.1223
  1.1223  1.3128  1.3128  2.9850  1.7182  1.7182  1.6117  1.6117  2.2789  2.2789
  1.7927  1.7927  2.0611  2.0611  2.6897  2.6897  2.6037  2.6037  2.5455  2.5455
  2.2820  2.2820  2.1481  2.2318  2.3956  2.3956  2.4363  2.4685

  free energy =  -0.646528378742E+02  energy without entropy=  -0.646664047808E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5397: real time    0.5398
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0599: real time    0.0599
    MIXING:  cpu time    0.0295: real time    0.0295
    --------------------------------------------
      LOOP:  cpu time    0.7902: real time    0.7904

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2487739E-05  (-0.4104670E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6133274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8642
  3.9691  0.6057  0.6057  0.8657  0.8657  0.8672  0.8672  0.7744  0.8394  0.9262
  1.1873  1.1873  1.3510  1.3510  1.3846  2.8968  1.6452  1.8858  1.8858  1.7911
  1.7911  2.1729  2.1729  1.9380  1.9621  2.6606  2.6606  2.7136  2.7136  2.5723
  2.5723  2.2210  2.3600  2.3600  2.3112  2.4145  2.4145  2.5024  2.4370

  free energy =  -0.646528403619E+02  energy without entropy=  -0.646664057346E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1562
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5242: real time    0.5242
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0602: real time    0.0602
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.7700: real time    0.7701

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2184681E-05  (-0.1636145E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6133273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9273
  3.7041  0.6419  0.6419  0.7809  0.7809  0.9282  0.9282  0.9478  1.1875  1.1875
  1.1623  1.3465  1.7234  1.7234  1.6446  2.4136  2.4136  2.0288  2.0288  2.7609
  2.7609  2.7555  2.7555  1.9978  2.1422  2.1422  2.2112  2.3102  2.3102  2.5130
  2.5130  2.5758  2.5295  2.5295  2.4332

  free energy =  -0.646528425466E+02  energy without entropy=  -0.646664066365E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5269: real time    0.5269
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0600: real time    0.0600
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.7723: real time    0.7723

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2334285E-05  (-0.7826429E-08)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6133268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9264
  3.7378  0.6305  0.6305  0.7805  0.7805  0.9465  0.9465  0.9667  0.9667  1.1972
  1.1972  1.2838  1.7343  1.7343  1.6574  1.7486  2.2633  2.2633  2.9719  2.8289
  2.8289  1.9620  1.9620  1.9528  2.1508  2.1508  2.7355  2.3549  2.3549  2.3581
  2.5099  2.5099  2.5312  2.5312  2.6217  2.5689

  free energy =  -0.646528448809E+02  energy without entropy=  -0.646664092110E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1574
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5794: real time    0.5794
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0599: real time    0.0599
    MIXING:  cpu time    0.0315: real time    0.0315
    --------------------------------------------
      LOOP:  cpu time    0.8303: real time    0.8303

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1403053E-05  (-0.3268277E-08)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6133269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9317
  3.8153  0.6107  0.6107  0.7998  0.7998  0.8986  0.8986  0.8974  0.9996  1.2354
  1.2354  3.1285  1.3216  1.4303  1.6768  1.6768  1.6071  2.8068  2.8068  2.7729
  1.9615  2.0245  2.0245  2.1476  2.1476  2.5978  2.5978  2.2772  2.2772  2.5688
  2.5149  2.5149  2.3815  2.3815  2.4263  2.4263  2.1741

  free energy =  -0.646528462840E+02  energy without entropy=  -0.646664109528E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1629: real time    0.1629
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5785: real time    0.5785
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7434: real time    0.7434

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5802885E-06  (-0.1744110E-08)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6133269 magnetization 

  free energy =  -0.646528468643E+02  energy without entropy=  -0.646664119579E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1626: real time    0.1626
    STRESS:  cpu time    0.4437: real time    0.4437
    FORCOR:  cpu time    0.1628: real time    0.1628
    FORHAR:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0270: real time    0.0270
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52964

 E6    (eV) :    -0.3646
 E8    (eV) :    -0.1651
 % E8        : 31.17
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4749.66240  4783.54856 -5628.03549   143.87219   -11.71464    15.99846
  Hartree  4714.46909  4736.37379 -4575.21243    67.37571    -5.00850     7.22537
  E(xc)    -113.56586  -113.64793  -117.75101     0.49217    -0.03296     0.03732
  Local   -9808.26260 -9865.33013  9804.27141  -200.93289    16.06867   -22.34879
  n-local   -17.83277   -17.52570   -19.70897     1.09800     0.03030    -0.05328
  augment    -2.28767    -2.28192    -2.15735    -0.06559     0.00180    -0.00190
  Kinetic   445.77863   443.41452   528.98393   -15.92270     0.69133    -0.52819
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.05035    -0.30879    -0.00084    -0.01592    -0.00722     0.01076
  -------------------------------------------------------------------------------------
  Total     -22.70677   -26.37526    -0.22840    -4.09902     0.02879     0.33975
  in kB     -64.92433   -75.41346    -0.65305   -11.72012     0.08231     0.97143
  external pressure =      -47.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =    -45.11 kB
  Total+kin.   -61.416     -73.341      -0.573     -12.294      -0.061       1.131


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.18248320 eV

  energy  without entropy=      -65.19604829  energy(sigma->0) =      -65.18587447
  enthalpy is  TOTEN    =       -65.18244822 eV   P V=        0.00003497

 d Force = 0.1176259E+00[ 0.905E-01, 0.145E+00]  d Energy = 0.1181681E+00-0.542E-03
 d Force = 0.2468190E+01[ 0.229E+01, 0.264E+01]  d Ewald  = 0.2467984E+01 0.206E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -65.182448  see above
  kinetic energy EKIN   =         1.025356
  kin. lattice  EKIN_LAT=         0.000000  (temperature  991.56 K)
  nose potential ES     =         0.422581
  nose kinetic   EPS    =         1.951671
  ---------------------------------------------------
  total energy   ETOTAL =       -61.782841 eV

  maximum distance moved by ions :      0.53E-02

    WAVPRE:  cpu time    0.0360: real time    0.0361
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time   10.7735: real time   10.7754


--------------------------------------- Iteration    193(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1644: real time    0.1645
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6232: real time    0.6233
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8549: real time    0.8551

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1414179E+00  (-0.4209022E+00)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6121612 magnetization 

  free energy =  -0.647942641793E+02  energy without entropy=  -0.647958376626E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1648: real time    0.1648
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7373: real time    0.7377
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0294: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time    0.9888: real time    0.9892

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.4068464E-02  (-0.7912999E-02)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6121614 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8909
  0.0786  3.8973  0.6194  0.6194  0.7598  0.7598  0.8122  1.0331  1.0331  1.0651
  1.3207  1.3207  1.2190  1.2190  1.5056  1.5056  3.1241  1.6698  2.8624  2.8624
  1.9286  1.9286  2.2342  2.2342  2.1639  2.1639  2.1281  2.1281  2.6949  2.6949
  2.3405  2.3405  2.4403  2.4403  2.5753  2.5354  2.5354  2.4807  2.4698

  free energy =  -0.647983326437E+02  energy without entropy=  -0.648006218025E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7648: real time    0.7648
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.0090: real time    1.0090

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.4406669E-03  (-0.4622375E-03)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6122572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9579
  3.7794  0.5482  1.2750  1.2750  0.8270  0.8270  0.8234  0.8513  1.1730  1.2986
  1.2986  1.3755  1.6568  1.6568  3.1634  1.8807  1.8807  1.8210  1.8210  2.7648
  2.7648  2.6924  2.6924  2.6070  2.4374  2.4374  2.5293  2.5293  2.5103  2.2802
  2.2802  2.3795  2.2604  2.0453  2.0842

  free energy =  -0.647987733107E+02  energy without entropy=  -0.648009570419E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8325: real time    0.8329
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0253: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    1.0735: real time    1.0739

 eigenvalue-minimisations  :   258
 total energy-change (2. order) : 0.9056197E-04  (-0.2612412E-04)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6122888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9485
  3.9176  0.5359  1.2583  1.2583  0.7677  0.7677  0.8106  0.8106  1.2762  1.2762
  1.1711  1.3228  1.6753  1.6753  3.1022  1.6091  1.9712  1.9712  1.8147  1.8147
  2.9033  2.0296  2.6521  2.6521  2.6677  2.6106  2.5402  2.5073  2.5073  2.4329
  2.4329  2.3137  2.3137  2.1539  2.2479  2.3738

  free energy =  -0.647986827487E+02  energy without entropy=  -0.648008080377E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1580
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7122: real time    0.7124
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    0.9550: real time    0.9552

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.2585824E-04  (-0.2800577E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6122947 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9436
  3.9282  1.2794  1.2794  0.5712  0.5992  0.7848  0.7848  0.8360  1.3221  1.3221
  1.2320  1.2320  1.2476  1.7225  1.7225  3.0915  1.7763  1.7763  1.8019  2.8939
  2.0155  2.0155  2.4938  2.4938  2.0933  2.3038  2.3038  2.6347  2.6347  2.4980
  2.4980  2.6227  2.5791  2.4971  2.4971  2.1805  2.3465

  free energy =  -0.647987086069E+02  energy without entropy=  -0.648008157243E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6750: real time    0.6751
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9187: real time    0.9188

 eigenvalue-minimisations  :   196
 total energy-change (2. order) :-0.1847617E-04  (-0.8919893E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6122971 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9331
  3.9212  0.5363  1.3443  1.3443  0.7105  0.7105  0.7966  0.7966  1.2666  1.2666
  1.1367  1.1749  1.1749  1.6617  1.6617  1.4129  3.0843  2.8808  1.8051  2.0526
  2.0526  1.9747  1.9747  2.0019  2.4910  2.4910  2.2997  2.2997  2.6250  2.6250
  2.6233  2.5919  2.4947  2.4947  2.4983  2.4983  2.3415  2.3415

  free energy =  -0.647987270831E+02  energy without entropy=  -0.648008240369E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6577: real time    0.6579
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0302: real time    0.0302
    --------------------------------------------
      LOOP:  cpu time    0.9057: real time    0.9059

 eigenvalue-minimisations  :   186
 total energy-change (2. order) :-0.4480553E-04  (-0.2729330E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6122908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9316
  3.9687  3.3399  1.2353  1.2353  0.5436  0.6843  0.6843  0.7892  0.7892  0.9640
  1.2840  1.2840  1.1843  1.1843  1.6664  1.6664  1.3741  1.8626  1.8626  1.7915
  2.1106  2.1106  2.8584  1.9850  2.0146  2.4537  2.4537  2.2921  2.2921  2.6173
  2.6173  2.5326  2.5326  2.6232  2.5933  2.5933  2.4597  2.4597  2.3367

  free energy =  -0.647987718886E+02  energy without entropy=  -0.648008730181E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.5829: real time    0.5829
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.8298: real time    0.8298

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.2887940E-04  (-0.1320797E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6122910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9424
  3.4846  3.2898  1.2604  1.2604  0.6819  0.7552  0.7552  0.7870  0.9418  1.1251
  1.1251  1.3416  1.3416  2.3066  2.3066  1.7257  1.7257  1.7771  2.0004  2.0004
  2.1453  2.1453  2.7147  2.1351  2.1351  2.4605  2.4605  2.6382  2.5711  2.5557
  2.5557  2.3193  2.3193  2.4185  2.4185

  free energy =  -0.647988007680E+02  energy without entropy=  -0.648008948688E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5135: real time    0.5136
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.7585: real time    0.7585

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.6873230E-05  (-0.5571240E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6122929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9652
  3.7907  3.4623  1.3222  1.3222  0.7737  0.7737  0.6951  0.7811  0.7811  1.3175
  1.3175  1.1423  1.1423  3.0553  2.3090  2.3090  1.5430  1.7325  1.7325  1.9180
  1.9180  1.9632  2.6808  2.5794  2.5794  2.1129  2.1129  2.3300  2.3300  2.2830
  2.2830  2.5752  2.5372  2.4491  2.3963  2.3963

  free energy =  -0.647988076413E+02  energy without entropy=  -0.648009003457E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5692: real time    0.5693
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0293: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    0.8179: real time    0.8180

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.5416956E-05  (-0.3584505E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6122934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9666
  4.3915  3.4803  1.2902  1.2902  0.6781  0.6781  0.7923  0.7923  0.8014  0.9740
  1.1375  1.1375  1.3321  1.3321  3.0658  2.3056  2.3056  1.7302  1.7302  1.8911
  1.9171  1.9967  1.9967  2.1293  2.1293  2.6613  2.3815  2.3815  2.5523  2.5523
  2.5587  2.5028  2.3061  2.3813  2.3813  2.4007  2.4007

  free energy =  -0.647988130582E+02  energy without entropy=  -0.648009066125E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5765: real time    0.5765
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7375: real time    0.7375

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.9724067E-06  (-0.7285503E-08)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6122934 magnetization 

  free energy =  -0.647988140306E+02  energy without entropy=  -0.648009083258E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1617: real time    0.1617
    STRESS:  cpu time    0.4427: real time    0.4427
    FORCOR:  cpu time    0.1663: real time    0.1663
    FORHAR:  cpu time    0.0505: real time    0.0505
    MIXING:  cpu time    0.0271: real time    0.0271
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53088

 E6    (eV) :    -0.3654
 E8    (eV) :    -0.1655
 % E8        : 31.18
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4746.34794  4784.46478 -5628.22301   151.65110   -11.22522    15.33118
  Hartree  4713.17626  4736.23258 -4575.99988    68.39495    -4.90193     7.04356
  E(xc)    -113.53759  -113.59948  -117.70930     0.51658    -0.03145     0.03556
  Local   -9803.89733 -9866.16380  9805.36037  -208.34096    15.52861   -21.56718
  n-local   -17.77193   -17.45948   -19.68129     1.05200     0.01860    -0.04171
  augment    -2.28296    -2.27622    -2.15266    -0.07264     0.00169    -0.00169
  Kinetic   445.64100   442.65729   528.79975   -16.59346     0.66919    -0.53792
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.06562    -0.32524    -0.00088    -0.02540    -0.00735     0.01013
  -------------------------------------------------------------------------------------
  Total     -23.00787   -27.08722    -0.22456    -3.41783     0.05214     0.27191
  in kB     -65.78527   -77.44915    -0.64206    -9.77242     0.14910     0.77747
  external pressure =      -47.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =    -45.89 kB
  Total+kin.   -62.056     -75.078      -0.548     -11.036      -0.010       0.931


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.32969110 eV

  energy  without entropy=      -65.33178540  energy(sigma->0) =      -65.33021468
  enthalpy is  TOTEN    =       -65.32965613 eV   P V=        0.00003497

 d Force = 0.1471762E+00[ 0.112E+00, 0.182E+00]  d Energy = 0.1472079E+00-0.318E-04
 d Force = 0.2585985E+01[ 0.241E+01, 0.276E+01]  d Ewald  = 0.2585767E+01 0.218E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1605


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -65.329656  see above
  kinetic energy EKIN   =         1.125414
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1088.32 K)
  nose potential ES     =         0.435685
  nose kinetic   EPS    =         1.984326
  ---------------------------------------------------
  total energy   ETOTAL =       -61.784231 eV

  maximum distance moved by ions :      0.59E-02

    WAVPRE:  cpu time    0.0359: real time    0.0359
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time   11.0119: real time   11.0136


--------------------------------------- Iteration    194(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1594
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6247: real time    0.6247
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8478: real time    0.8478

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1450452E+00  (-0.4596553E+00)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6110709 magnetization 

  free energy =  -0.649438582695E+02  energy without entropy=  -0.649451429139E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.9830: real time    0.9832
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0318: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time    1.2334: real time    1.2336

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.4205528E-02  (-0.8589428E-02)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6112383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9576
  5.5841  0.3364  3.5097  0.6810  0.6810  0.7312  0.7312  0.9087  0.9087  1.3973
  1.3973  1.0567  1.3343  1.3343  1.2066  1.2066  3.0804  2.3309  2.3309  1.6103
  1.8803  1.8803  1.8912  2.0286  2.0286  2.6186  2.6186  2.6458  2.3148  2.3148
  2.5195  2.5195  2.5474  2.5251  2.4452  2.2502  2.3033  2.3033  2.3538

  free energy =  -0.649480637977E+02  energy without entropy=  -0.649493357221E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1633: real time    0.1633
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7904: real time    0.7909
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0408: real time    0.0408
    --------------------------------------------
      LOOP:  cpu time    1.0530: real time    1.0536

 eigenvalue-minimisations  :   244
 total energy-change (2. order) :-0.3722329E-03  (-0.5055949E-03)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6113370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9869
  5.0430  0.6880  0.6880  0.7408  0.7408  0.8066  0.9996  0.9996  1.7197  1.7197
  1.1555  1.1555  1.1877  3.2188  3.1017  1.4810  1.7060  1.8241  2.1632  2.1632
  2.0778  2.0778  2.7340  2.7340  2.0697  2.5934  2.5934  2.2570  2.5635  2.3668
  2.3668  2.4366  2.4366  2.4203  2.5094

  free energy =  -0.649484360306E+02  energy without entropy=  -0.649496927509E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1569
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8165: real time    0.8187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0253: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    1.0569: real time    1.0590

 eigenvalue-minimisations  :   252
 total energy-change (2. order) :-0.2292210E-04  (-0.2971398E-04)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6112982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9769
  5.0838  3.2179  0.6874  0.6874  0.7357  0.7357  0.7947  1.0147  1.0147  1.0312
  1.0312  1.6427  1.6427  1.2141  3.0892  1.5364  2.5356  2.5356  1.7384  1.8498
  1.8498  1.8185  2.1574  2.1574  2.0916  2.6141  2.6141  2.2671  2.4013  2.4013
  2.6283  2.5465  2.5465  2.4179  2.4179  2.4209

  free energy =  -0.649484589527E+02  energy without entropy=  -0.649496997228E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1576
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7203: real time    0.7215
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0580: real time    0.0580
    MIXING:  cpu time    0.0270: real time    0.0270
    --------------------------------------------
      LOOP:  cpu time    0.9650: real time    0.9663

 eigenvalue-minimisations  :   218
 total energy-change (2. order) : 0.8182169E-05  (-0.2101606E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6112910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9718
  5.0844  0.7956  0.7956  0.6254  0.7124  0.7124  0.7791  1.6844  1.6844  1.0503
  1.0503  1.1384  1.1384  3.2012  3.1134  1.4830  1.4830  1.6763  1.8186  2.1462
  2.1462  1.9801  1.9801  2.5771  2.5771  2.7224  2.1280  2.6154  2.6154  2.2728
  2.3851  2.3851  2.5522  2.5522  2.4147  2.4147  2.4663

  free energy =  -0.649484507705E+02  energy without entropy=  -0.649496906803E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1571
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6505: real time    0.6508
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0303: real time    0.0303
    --------------------------------------------
      LOOP:  cpu time    0.8957: real time    0.8961

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.1466402E-04  (-0.5243987E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6112934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9616
  5.0857  3.5336  0.7942  0.7942  0.6691  0.7171  0.7171  0.7816  1.5898  1.5898
  1.0292  1.0292  1.1022  1.1022  1.1025  3.0969  1.5300  1.6124  1.7377  2.1458
  2.1458  1.9932  1.9932  2.5586  2.5586  2.1169  2.6077  2.6077  2.6376  2.2941
  2.2941  2.5511  2.5511  2.4512  2.3840  2.3840  2.3813  2.2715

  free energy =  -0.649484654345E+02  energy without entropy=  -0.649497062894E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1665: real time    0.1666
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5285: real time    0.5288
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0978: real time    0.0980
    MIXING:  cpu time    0.0499: real time    0.0504
    --------------------------------------------
      LOOP:  cpu time    0.8449: real time    0.8458

 eigenvalue-minimisations  :   138
 total energy-change (2. order) :-0.1799024E-04  (-0.1236381E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6112956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9567
  5.1127  3.5457  0.7827  0.7827  0.6492  0.7055  0.7055  1.5591  1.5591  0.8500
  0.8500  1.0544  1.0544  1.1620  1.1620  3.0974  1.3656  1.5894  1.7569  1.8711
  1.8711  2.1367  2.1367  1.9775  2.5151  2.5151  2.1388  2.6169  2.6169  2.6602
  2.2593  2.3634  2.3634  2.4307  2.4307  2.4291  2.5575  2.5389  2.5389

  free energy =  -0.649484834248E+02  energy without entropy=  -0.649497235417E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1604
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5551: real time    0.5552
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0578: real time    0.0578
    MIXING:  cpu time    0.0273: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.8026: real time    0.8030

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.2581531E-05  (-0.4091691E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6112962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9812
  4.7925  0.5689  0.7559  0.7559  0.8381  0.8381  1.1687  1.1687  1.1715  1.3827
  1.3827  1.7626  1.7626  3.0905  1.3886  1.8051  1.8051  1.7127  2.7279  2.7279
  1.9134  2.1509  2.1509  2.1083  2.4701  2.4701  2.6498  2.6280  2.6280  2.4182
  2.4182  2.5131  2.5131  2.3897  2.3117

  free energy =  -0.649484860063E+02  energy without entropy=  -0.649497260834E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.4793: real time    0.4794
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0258: real time    0.0258
    --------------------------------------------
      LOOP:  cpu time    0.7229: real time    0.7230

 eigenvalue-minimisations  :   118
 total energy-change (2. order) :-0.1523181E-05  (-0.1718084E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6112969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9821
  4.8270  0.5606  0.7367  0.7367  0.8388  0.8388  1.1667  1.1667  1.1038  1.3057
  1.3057  3.1414  1.7722  1.7722  1.4025  1.7823  1.7823  1.6896  1.8186  2.7746
  2.7746  2.0711  2.0711  2.4446  2.4446  2.7256  2.1792  2.2876  2.2876  2.6493
  2.4737  2.4737  2.5510  2.5510  2.4570  2.3893

  free energy =  -0.649484875295E+02  energy without entropy=  -0.649497276330E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1635: real time    0.1635
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5363: real time    0.5365
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0266: real time    0.0266
    --------------------------------------------
      LOOP:  cpu time    0.7850: real time    0.7852

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1882855E-05  (-0.9322544E-08)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6112974 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9724
  4.8388  0.5600  0.7511  0.7511  0.8511  0.8511  3.2252  0.9133  1.1941  1.1941
  1.3025  1.3025  1.2362  1.3898  1.8329  1.8329  1.5763  1.7927  1.7927  1.8409
  2.7527  2.7527  2.7157  2.7157  2.4074  2.4074  2.1777  2.1777  2.1818  2.5188
  2.5188  2.5751  2.4486  2.4486  2.2795  2.4360  2.4360

  free energy =  -0.649484894124E+02  energy without entropy=  -0.649497295704E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1628: real time    0.1628
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5054: real time    0.5055
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6701: real time    0.6702

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.7555309E-06  (-0.5692280E-08)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6112974 magnetization 

  free energy =  -0.649484901679E+02  energy without entropy=  -0.649497303355E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0561: real time    0.0563
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1649: real time    0.1649
    STRESS:  cpu time    0.4398: real time    0.4399
    FORCOR:  cpu time    0.1633: real time    0.1633
    FORHAR:  cpu time    0.0439: real time    0.0439
    MIXING:  cpu time    0.0269: real time    0.0269
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53216

 E6    (eV) :    -0.3662
 E8    (eV) :    -0.1659
 % E8        : 31.18
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4743.45759  4785.03712 -5628.44071   158.11912   -10.64469    14.57189
  Hartree  4712.19749  4735.80960 -4576.78351    69.08761    -4.77546     6.81637
  E(xc)    -113.50916  -113.55250  -117.66845     0.53888    -0.02982     0.03367
  Local   -9800.30761 -9866.34458  9806.48346  -214.33738    14.89169   -20.65382
  n-local   -17.70241   -17.41246   -19.65365     1.00025     0.00470    -0.03019
  augment    -2.27800    -2.27062    -2.14805    -0.07791     0.00150    -0.00149
  Kinetic   445.45676   441.93910   528.60928   -17.17438     0.64053    -0.54293
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.08277    -0.33843    -0.00093    -0.03238    -0.00735     0.00952
  -------------------------------------------------------------------------------------
  Total     -23.38574   -27.75043    -0.22022    -2.87619     0.08112     0.20303
  in kB     -66.86570   -79.34542    -0.62965    -8.22373     0.23193     0.58052
  external pressure =      -48.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =    -46.69 kB
  Total+kin.   -63.008     -76.528      -0.519     -10.065       0.077       0.705


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.48064954 eV

  energy  without entropy=      -65.48188970  energy(sigma->0) =      -65.48095958
  enthalpy is  TOTEN    =       -65.48061456 eV   P V=        0.00003497

 d Force = 0.1510196E+00[ 0.112E+00, 0.190E+00]  d Energy = 0.1509584E+00 0.612E-04
 d Force = 0.2535662E+01[ 0.236E+01, 0.271E+01]  d Ewald  = 0.2535694E+01-0.324E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1646: real time    0.1647


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -65.480615  see above
  kinetic energy EKIN   =         1.224818
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1184.44 K)
  nose potential ES     =         0.448906
  nose kinetic   EPS    =         2.021672
  ---------------------------------------------------
  total energy   ETOTAL =       -61.785218 eV

  maximum distance moved by ions :      0.67E-02

    WAVPRE:  cpu time    0.0359: real time    0.0360
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0376: real time    0.0377
     LOOP+:  cpu time   11.0301: real time   11.0371


--------------------------------------- Iteration    195(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1645: real time    0.1645
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6138: real time    0.6141
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8462: real time    0.8465

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1294280E+00  (-0.4921699E+00)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6101866 magnetization 

  free energy =  -0.650779174620E+02  energy without entropy=  -0.650797193644E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1598
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7305: real time    0.7322
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    0.9774: real time    0.9791

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.3700408E-02  (-0.9304577E-02)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6104174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9631
  5.0170  3.3774  0.5549  0.7310  0.7310  0.7418  0.7418  0.9666  1.0971  1.0971
  1.0839  1.5133  1.5133  1.2761  1.2761  1.7899  1.7899  1.5543  2.9794  1.7588
  1.7588  1.8823  2.7390  2.7390  2.1125  2.1125  2.7270  2.3285  2.3285  2.3365
  2.3365  2.2708  2.5627  2.5054  2.5054  2.3787  2.4357  2.4357  2.4757

  free energy =  -0.650816178697E+02  energy without entropy=  -0.650835535456E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1577: real time    0.1578
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7379: real time    0.7379
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.9846: real time    0.9848

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.6112287E-03  (-0.5600561E-03)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6104823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0074
  4.8089  0.6360  0.6360  0.6417  0.7112  3.2604  1.0681  1.0681  1.2397  1.2397
  1.4363  1.4363  1.4578  1.7058  1.7058  2.9591  1.7463  1.8345  2.2634  2.2634
  1.9929  2.2590  2.2590  2.2316  2.2316  2.3370  2.6481  2.4976  2.4976  2.5741
  2.5741  2.5446  2.5446  2.4633  2.4856

  free energy =  -0.650822290984E+02  energy without entropy=  -0.650841665854E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7495: real time    0.7508
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0578: real time    0.0578
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.9942: real time    0.9955

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.3018681E-04  (-0.1621319E-04)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6104779 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9954
  4.8104  0.5757  0.6375  0.6375  3.2524  0.9409  0.9409  0.9997  1.5411  1.5411
  1.2172  1.2172  1.2913  1.2913  1.7990  1.7990  2.9758  1.7384  1.9195  1.9195
  2.7123  2.6480  2.6480  2.3075  2.3075  2.2337  2.2337  2.2331  2.2331  2.5732
  2.4757  2.4757  2.3289  2.4751  2.4518  2.4518

  free energy =  -0.650822592852E+02  energy without entropy=  -0.650841937206E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1557: real time    0.1557
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6851: real time    0.6853
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0580: real time    0.0580
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    0.9268: real time    0.9270

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.2373691E-04  (-0.1015701E-05)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6104614 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9916
  4.8118  0.6156  0.6156  0.6832  0.6832  0.8357  3.2496  1.1136  1.1136  1.2054
  1.2054  1.3617  1.3617  2.9998  1.4908  1.8655  1.8655  2.1696  2.1696  1.7952
  1.7952  2.0518  2.7259  2.2701  2.2701  2.6354  2.6354  2.2530  2.2530  2.5783
  2.4701  2.4701  2.3073  2.3924  2.3924  2.5064  2.4699

  free energy =  -0.650822830221E+02  energy without entropy=  -0.650842147360E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1620: real time    0.1621
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6228: real time    0.6233
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.8724: real time    0.8731

 eigenvalue-minimisations  :   174
 total energy-change (2. order) :-0.1843912E-04  (-0.2448517E-06)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6104644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9838
  4.8297  0.5770  0.6612  0.6612  0.7586  0.7586  3.3316  1.0634  1.0634  1.1631
  1.1631  1.3175  1.3175  2.9999  1.6435  1.6435  1.6325  1.8863  1.8863  2.8415
  1.8604  2.0878  2.0878  2.1059  2.5961  2.5961  2.4299  2.4299  2.2456  2.2456
  2.3044  2.3470  2.3470  2.5793  2.5624  2.4430  2.4430  2.4743

  free energy =  -0.650823014613E+02  energy without entropy=  -0.650842332978E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5539: real time    0.5542
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.8031: real time    0.8034

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.6081262E-05  (-0.5575951E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6104642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9763
  4.9109  3.3354  0.6552  0.6552  0.6286  0.6979  0.8538  0.8538  1.0871  1.0871
  1.1408  1.1408  1.3655  1.3655  3.0109  1.6294  1.6294  1.8971  1.8971  1.7282
  2.8452  2.1429  2.1429  1.9533  2.1607  2.4184  2.4184  2.5909  2.5909  2.5541
  2.5541  2.5625  2.2793  2.2793  2.3729  2.3729  2.4152  2.4152  2.4384

  free energy =  -0.650823075425E+02  energy without entropy=  -0.650842398683E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5903: real time    0.5905
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0309: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time    0.8412: real time    0.8414

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.2068380E-05  (-0.3731667E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6104640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0053
  4.4975  0.5757  0.7356  0.7356  3.2058  3.2058  0.8336  1.0804  1.1364  1.1364
  1.4445  1.4445  1.3331  1.6238  1.6238  1.5930  1.5930  1.9210  1.9210  2.1339
  2.1339  2.7639  2.7397  2.4442  2.4442  2.3544  2.3544  2.2215  2.2215  2.5613
  2.5073  2.5073  2.4829  2.3372  2.3372

  free energy =  -0.650823096109E+02  energy without entropy=  -0.650842421625E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.4976: real time    0.4976
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6585: real time    0.6585

 eigenvalue-minimisations  :   124
 total energy-change (2. order) :-0.5036109E-06  (-0.1112001E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6104640 magnetization 

  free energy =  -0.650823101145E+02  energy without entropy=  -0.650842425957E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0127: real time    0.0127
    FORNL :  cpu time    0.1647: real time    0.1648
    STRESS:  cpu time    0.4401: real time    0.4403
    FORCOR:  cpu time    0.1627: real time    0.1630
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0243: real time    0.0243
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53348

 E6    (eV) :    -0.3671
 E8    (eV) :    -0.1664
 % E8        : 31.19
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4741.11841  4785.27658 -5628.67727   162.98329    -9.99582    13.76053
  Hartree  4711.59663  4735.18218 -4577.53489    69.41780    -4.63039     6.55401
  E(xc)    -113.48547  -113.51228  -117.63387     0.55773    -0.02811     0.03177
  Local   -9797.64228 -9865.93121  9807.56978  -218.62675    14.17843   -19.65186
  n-local   -17.62459   -17.38645   -19.63572     0.95057    -0.01002    -0.01852
  augment    -2.27341    -2.26549    -2.14401    -0.08110     0.00130    -0.00140
  Kinetic   445.24682   441.35170   528.46074   -17.59236     0.60838    -0.54985
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.10234    -0.34916    -0.00099    -0.03726    -0.00721     0.00891
  -------------------------------------------------------------------------------------
  Total     -23.78388   -28.25178    -0.21388    -2.42808     0.11656     0.13358
  in kB     -68.00406   -80.77891    -0.61153    -6.94250     0.33328     0.38193
  external pressure =      -49.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.44 kB
  total pressure  =    -47.36 kB
  Total+kin.   -64.148     -77.450      -0.482      -9.200       0.199       0.462


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.61578675 eV

  energy  without entropy=      -65.61771924  energy(sigma->0) =      -65.61626988
  enthalpy is  TOTEN    =       -65.61575178 eV   P V=        0.00003497

 d Force = 0.1350594E+00[ 0.919E-01, 0.178E+00]  d Energy = 0.1351372E+00-0.778E-04
 d Force = 0.2335821E+01[ 0.215E+01, 0.252E+01]  d Ewald  = 0.2336274E+01-0.453E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -65.615752  see above
  kinetic energy EKIN   =         1.304228
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1261.24 K)
  nose potential ES     =         0.462256
  nose kinetic   EPS    =         2.063369
  ---------------------------------------------------
  total energy   ETOTAL =       -61.785898 eV

  maximum distance moved by ions :      0.72E-02

    WAVPRE:  cpu time    0.0363: real time    0.0363
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0382: real time    0.0382
     LOOP+:  cpu time    9.0505: real time    9.0559


--------------------------------------- Iteration    196(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1639: real time    0.1640
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6202: real time    0.6203
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0668: real time    0.0669
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8593: real time    0.8595

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.9824144E-01  (-0.5121599E+00)
 number of electron      32.0000005 magnetization 
 augmentation part        0.6095657 magnetization 

  free energy =  -0.651805510471E+02  energy without entropy=  -0.651822426204E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1608
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7395: real time    0.7399
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0597: real time    0.0597
    MIXING:  cpu time    0.0269: real time    0.0269
    --------------------------------------------
      LOOP:  cpu time    0.9890: real time    0.9894

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.3247152E-02  (-0.9741891E-02)
 number of electron      32.0000005 magnetization 
 augmentation part        0.6098477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9685
  4.4851  0.3359  0.6817  0.6817  0.9332  0.9332  1.3373  1.3373  0.9501  0.9792
  1.1524  1.1524  3.2108  3.2108  1.4370  1.7944  1.7944  1.7218  1.8137  1.9265
  1.9265  2.3436  2.3436  2.7574  2.7574  2.3945  2.3945  2.2187  2.2187  2.3350
  2.3350  2.5187  2.5187  2.5636  2.4853  2.4274  2.4274

  free energy =  -0.651837981996E+02  energy without entropy=  -0.651855361449E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1711: real time    0.1713
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7419: real time    0.7428
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    1.0001: real time    1.0012

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.6427697E-03  (-0.6137334E-03)
 number of electron      32.0000005 magnetization 
 augmentation part        0.6098806 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9472
  4.5040  0.4126  0.9076  0.9076  0.7062  0.7062  0.9443  0.9443  1.3773  1.3773
  1.1295  1.1295  1.1485  3.2125  3.2125  1.3372  1.8473  1.8473  1.7917  1.7917
  1.8692  1.8692  2.3243  2.3243  2.7555  2.7555  2.3766  2.3766  2.2247  2.2247
  2.3519  2.3519  2.5284  2.5284  2.5620  2.4811  2.4262  2.4262

  free energy =  -0.651844409693E+02  energy without entropy=  -0.651861822636E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1664: real time    0.1665
    SETDIJ:  cpu time    0.0019: real time    0.0020
     EDDAV:  cpu time    0.7828: real time    0.7829
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0296: real time    0.0296
    --------------------------------------------
      LOOP:  cpu time    1.0368: real time    1.0372

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.3735566E-04  (-0.2151349E-04)
 number of electron      32.0000005 magnetization 
 augmentation part        0.6098892 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9343
  4.5083  0.4445  3.2172  3.2172  0.6776  0.6776  0.9943  0.9943  0.9694  0.9694
  0.9459  0.9459  1.4629  1.4629  1.1957  1.1957  1.2820  1.9724  1.9724  1.7945
  1.7945  1.9044  1.9044  2.2520  2.2520  2.7430  2.7430  2.3822  2.3822  2.2265
  2.2265  2.3734  2.3734  2.5313  2.5313  2.5312  2.5312  2.4267  2.4267

  free energy =  -0.651844783250E+02  energy without entropy=  -0.651862200329E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6537: real time    0.6555
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.8969: real time    0.8986

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.1644614E-05  (-0.3317696E-06)
 number of electron      32.0000005 magnetization 
 augmentation part        0.6098868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9536
  4.2964  0.4393  0.6625  0.9295  0.9295  3.0633  1.0234  1.0912  1.0912  1.3935
  1.3935  2.8887  2.8887  1.4346  1.4346  1.9215  1.9215  1.7338  1.7338  2.1966
  2.1966  2.6529  2.6529  1.9849  2.1316  2.1316  2.0809  2.3451  2.3451  2.4267
  2.4267  2.5074  2.4302  2.3479  1.2494

  free energy =  -0.651844799696E+02  energy without entropy=  -0.651862210317E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1528: real time    0.1528
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5030: real time    0.5031
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6577: real time    0.6579

 eigenvalue-minimisations  :   130
 total energy-change (2. order) : 0.2355328E-06  (-0.5645639E-07)
 number of electron      32.0000005 magnetization 
 augmentation part        0.6098868 magnetization 

  free energy =  -0.651844797340E+02  energy without entropy=  -0.651862205333E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0548: real time    0.0548
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1643: real time    0.1643
    STRESS:  cpu time    0.4590: real time    0.4591
    FORCOR:  cpu time    0.1622: real time    0.1623
    FORHAR:  cpu time    0.0428: real time    0.0428
    MIXING:  cpu time    0.0244: real time    0.0244
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53482

 E6    (eV) :    -0.3680
 E8    (eV) :    -0.1668
 % E8        : 31.20
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4739.45867  4785.16512 -5628.92206   166.09282    -9.30414    12.93177
  Hartree  4711.41679  4734.38125 -4578.22596    69.37032    -4.46866     6.26587
  E(xc)    -113.46960  -113.48254  -117.60917     0.57239    -0.02639     0.02993
  Local   -9796.05476 -9864.90496  9808.56273  -221.05902    13.41310   -18.60215
  n-local   -17.54277   -17.38249   -19.63260     0.90890    -0.02428    -0.00737
  augment    -2.26973    -2.26182    -2.14073    -0.08219     0.00104    -0.00130
  Kinetic   445.04287   440.93392   528.37747   -17.84672     0.57343    -0.55885
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.12520    -0.35808    -0.00105    -0.04016    -0.00695     0.00827
  -------------------------------------------------------------------------------------
  Total     -24.16139   -28.52725    -0.20901    -2.08367     0.15716     0.06616
  in kB     -69.08346   -81.56656    -0.59760    -5.95772     0.44935     0.18917
  external pressure =      -50.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.56 kB
  total pressure  =    -47.86 kB
  Total+kin.   -65.356     -77.762      -0.448      -8.446       0.345       0.213


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.71929999 eV

  energy  without entropy=      -65.72104079  energy(sigma->0) =      -65.71973519
  enthalpy is  TOTEN    =       -65.71926502 eV   P V=        0.00003497

 d Force = 0.1034200E+00[ 0.578E-01, 0.149E+00]  d Energy = 0.1035132E+00-0.932E-04
 d Force = 0.2015087E+01[ 0.183E+01, 0.220E+01]  d Ewald  = 0.2015986E+01-0.900E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1546: real time    0.1546


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -65.719265  see above
  kinetic energy EKIN   =         1.349242
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1304.77 K)
  nose potential ES     =         0.475747
  nose kinetic   EPS    =         2.108292
  ---------------------------------------------------
  total energy   ETOTAL =       -61.785984 eV

  maximum distance moved by ions :      0.76E-02

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0379: real time    0.0380
     LOOP+:  cpu time    6.5953: real time    6.5996


--------------------------------------- Iteration    197(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1555: real time    0.1555
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6329: real time    0.6335
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8514: real time    0.8520

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.5951607E-01  (-0.5158576E+00)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6092694 magnetization 

  free energy =  -0.652439960372E+02  energy without entropy=  -0.652460524386E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1559: real time    0.1559
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7642: real time    0.7644
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0271: real time    0.0271
    --------------------------------------------
      LOOP:  cpu time    1.0035: real time    1.0037

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.2732329E-02  (-0.9865592E-02)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6096179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9203
  4.3056  0.4603  0.8101  0.8101  0.6604  0.9377  0.9377  0.9127  3.0567  1.3047
  1.3047  1.2431  1.2431  2.8801  2.8801  1.4483  1.4483  1.6003  1.7140  1.7140
  1.8746  1.8746  2.1882  2.1882  2.6867  2.6195  2.6195  2.3209  2.3209  2.4959
  2.4441  2.4441  2.3133  2.3133  2.1150  2.2807  2.2807

  free energy =  -0.652467283662E+02  energy without entropy=  -0.652485628882E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7290: real time    0.7291
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0535: real time    0.0535
    MIXING:  cpu time    0.0272: real time    0.0272
    --------------------------------------------
      LOOP:  cpu time    0.9702: real time    0.9702

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.6499784E-03  (-0.6355308E-03)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6095945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8951
  4.3335  0.5778  0.5778  0.7397  0.7397  0.6853  0.9264  0.9264  0.9308  1.3172
  1.3172  1.2780  1.2780  2.9726  2.9726  1.5018  1.5018  1.4417  1.7462  1.7462
  1.9355  1.9355  2.8040  2.8040  2.1739  2.1739  2.5948  2.5948  2.3400  2.3400
  2.5016  2.4517  2.4517  2.3509  2.3509  2.1830  2.1830  2.3325

  free energy =  -0.652473783446E+02  energy without entropy=  -0.652492063315E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1551: real time    0.1551
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.8244: real time    0.8245
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0379: real time    0.0379
    --------------------------------------------
      LOOP:  cpu time    1.0759: real time    1.0760

 eigenvalue-minimisations  :   252
 total energy-change (2. order) :-0.3235363E-04  (-0.2199543E-04)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6096133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8847
  4.3681  0.7327  0.7327  0.5356  0.7294  0.7294  0.8190  1.2996  1.2996  0.9263
  1.0063  1.0063  1.2824  1.4149  1.4149  1.5961  1.5961  1.7396  1.7396  1.9436
  1.9436  2.9827  2.8990  2.8406  2.8406  2.1889  2.1889  2.3637  2.3637  2.3811
  2.3811  2.5819  2.5819  2.4971  2.4670  2.4670  2.1917  2.1917  2.2369

  free energy =  -0.652474106982E+02  energy without entropy=  -0.652492367502E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1539: real time    0.1539
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6655: real time    0.6656
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9082: real time    0.9085

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.1296385E-04  (-0.3235854E-06)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6096099 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9019
  3.6106  0.5256  0.8276  0.8276  0.7843  0.7843  1.0743  1.0743  1.4083  1.4083
  1.3416  1.5227  1.5227  2.8073  2.8073  2.0131  2.0131  1.8334  1.8334  1.6774
  1.6774  2.6571  2.6571  2.4854  2.4854  2.4813  2.4813  2.3232  2.3232  2.1381
  2.1381  2.3068  2.2541  2.2541  2.2059

  free energy =  -0.652474236621E+02  energy without entropy=  -0.652492510486E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1568: real time    0.1568
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5163: real time    0.5164
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0524: real time    0.0524
    MIXING:  cpu time    0.0269: real time    0.0269
    --------------------------------------------
      LOOP:  cpu time    0.7543: real time    0.7545

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.7936223E-05  (-0.8034539E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6096101 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8915
  3.6887  0.5214  0.8256  0.8256  0.8114  0.8114  0.9321  1.1080  1.1080  1.2553
  1.2553  2.8680  2.8680  1.5667  1.5667  1.4650  1.7877  1.7877  2.0395  2.0395
  1.7919  1.7919  2.6479  2.5806  2.5806  2.4639  2.4639  2.4860  2.4860  2.3133
  2.3133  2.1534  2.1534  2.3197  2.2086  2.2086

  free energy =  -0.652474315983E+02  energy without entropy=  -0.652492595019E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1556: real time    0.1556
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5821: real time    0.5823
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0513: real time    0.0513
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    0.8171: real time    0.8173

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2792097E-05  (-0.2485875E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6096109 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8886
  3.6925  0.5672  0.5672  0.8421  0.8421  0.7697  0.9448  1.1101  1.1101  1.3330
  1.3330  1.4065  1.4065  1.5035  1.5035  2.8592  2.8592  2.0631  2.0631  1.6823
  1.8445  1.8445  2.7174  2.5318  2.5318  2.6008  2.6008  2.0685  2.0685  2.2873
  2.2873  2.2251  2.2251  2.4855  2.4855  2.3073  2.3073

  free energy =  -0.652474343904E+02  energy without entropy=  -0.652492617699E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1707: real time    0.1707
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.4977: real time    0.4978
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0520: real time    0.0520
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    0.7503: real time    0.7504

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.1466533E-05  (-0.1038291E-07)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6096120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9001
  3.9037  0.5338  0.6563  0.8456  0.8456  0.9636  0.9636  0.9566  1.0530  1.1963
  1.1963  1.1910  1.4476  1.4476  2.8795  2.8795  1.7868  1.7868  1.6361  1.6799
  2.0640  2.0640  2.8069  2.1672  2.1672  2.2862  2.2862  2.4624  2.4624  2.6816
  2.5797  2.5797  2.4981  2.4981  2.3217  2.3217  2.0534  2.0534

  free energy =  -0.652474358569E+02  energy without entropy=  -0.652492628460E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1581
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5405: real time    0.5407
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7005: real time    0.7008

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.3883342E-06  (-0.4950189E-08)
 number of electron      32.0000004 magnetization 
 augmentation part        0.6096120 magnetization 

  free energy =  -0.652474362453E+02  energy without entropy=  -0.652492633091E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0525: real time    0.0525
    FORLOC:  cpu time    0.0122: real time    0.0123
    FORNL :  cpu time    0.1629: real time    0.1629
    STRESS:  cpu time    0.4404: real time    0.4404
    FORCOR:  cpu time    0.1661: real time    0.1661
    FORHAR:  cpu time    0.0432: real time    0.0433
    MIXING:  cpu time    0.0285: real time    0.0285
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53617

 E6    (eV) :    -0.3689
 E8    (eV) :    -0.1673
 % E8        : 31.20
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4738.58846  4784.66060 -5629.16566   167.43742    -8.59636    12.11567
  Hartree  4711.67730  4733.44174 -4578.84155    68.95572    -4.29207     5.96006
  E(xc)    -113.46145  -113.46405  -117.59472     0.58266    -0.02470     0.02819
  Local   -9795.67032 -9863.24525  9809.43391  -221.63476    12.62049   -17.53922
  n-local   -17.46039   -17.40109   -19.64633     0.87891    -0.03674     0.00265
  augment    -2.26767    -2.26096    -2.13840    -0.08160     0.00074    -0.00124
  Kinetic   444.84074   440.71723   528.37277   -17.95755     0.53559    -0.57019
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.15214    -0.36565    -0.00110    -0.04103    -0.00660     0.00758
  -------------------------------------------------------------------------------------
  Total     -24.52310   -28.53507    -0.19873    -1.86022     0.20036     0.00349
  in kB     -70.11769   -81.58892    -0.56823    -5.31883     0.57287     0.00999
  external pressure =      -50.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.61 kB
  total pressure  =    -48.15 kB
  Total+kin.   -66.616     -77.435      -0.400      -7.842       0.500      -0.029


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.78360633 eV

  energy  without entropy=      -65.78543339  energy(sigma->0) =      -65.78406310
  enthalpy is  TOTEN    =       -65.78357136 eV   P V=        0.00003497

 d Force = 0.6415236E-01[ 0.182E-01, 0.110E+00]  d Energy = 0.6430634E-01-0.154E-03
 d Force = 0.1617047E+01[ 0.143E+01, 0.180E+01]  d Ewald  = 0.1618314E+01-0.127E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -65.783571  see above
  kinetic energy EKIN   =         1.353882
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1309.25 K)
  nose potential ES     =         0.489385
  nose kinetic   EPS    =         2.154802
  ---------------------------------------------------
  total energy   ETOTAL =       -61.785502 eV

  maximum distance moved by ions :      0.77E-02

    WAVPRE:  cpu time    0.0369: real time    0.0369
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time    8.9787: real time    8.9809


--------------------------------------- Iteration    198(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6340: real time    0.6340
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8556: real time    0.8556

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2246363E-01  (-0.5032436E+00)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6092917 magnetization 

  free energy =  -0.652698994885E+02  energy without entropy=  -0.652719132020E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1561: real time    0.1570
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7714: real time    0.7747
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.0111: real time    1.0153

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.2176267E-02  (-0.9688476E-02)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6096691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8719
  0.6001  0.6001  0.8051  0.8051  0.7951  1.0743  1.0743  1.1649  1.1649  3.0647
  3.0647  1.4435  1.4435  2.8036  2.8036  1.8836  1.8836  1.4710  1.6130  1.6130
  1.8024  1.8024  2.6539  2.6010  2.6010  2.0994  2.0994  2.4206  2.4206  2.4635
  2.4635  2.0468  2.3268  2.2715  2.2715

  free energy =  -0.652720757557E+02  energy without entropy=  -0.652738905586E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1689: real time    0.1689
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8045: real time    0.8052
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0267: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time    1.0580: real time    1.0587

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.6081264E-03  (-0.6242661E-03)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6096130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8541
  0.4733  0.7888  0.7888  0.6089  0.8943  1.1207  1.1207  1.0493  1.1340  1.1340
  3.0658  3.0658  1.5511  1.5511  1.8974  1.8974  1.6184  1.6184  1.5892  1.6811
  1.6811  2.7990  2.7990  2.0651  2.0651  2.6744  2.6066  2.6066  2.5761  2.4174
  2.4174  2.3980  2.3980  2.1669  2.1669  2.2618

  free energy =  -0.652726838821E+02  energy without entropy=  -0.652744964140E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7939: real time    0.7965
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    1.0355: real time    1.0382

 eigenvalue-minimisations  :   246
 total energy-change (2. order) :-0.3526879E-04  (-0.2157225E-04)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6096363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8396
  0.4559  0.5789  0.7869  0.7869  0.9022  1.1191  1.1191  1.0342  1.0342  1.4349
  1.4349  3.0642  3.0642  1.4109  1.4109  1.3288  2.8159  2.8159  1.9156  1.9156
  2.6738  2.6195  2.6195  2.5788  2.4309  2.4309  2.3950  2.3950  1.5861  1.6598
  1.8027  1.8027  2.0468  2.0468  2.2784  2.2784  1.9928

  free energy =  -0.652727191509E+02  energy without entropy=  -0.652745367059E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7080: real time    0.7081
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0546
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    0.9507: real time    0.9509

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.1929907E-04  (-0.3776758E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6096351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8446
  0.5581  0.5581  0.7554  0.7554  0.9427  0.9427  0.8610  3.0330  3.0330  1.0907
  1.0907  1.5380  1.5380  1.3362  1.3362  1.3675  1.3675  2.7430  2.7430  2.6591
  2.6591  1.5910  1.7341  1.7341  1.9780  1.9780  2.6876  2.5635  2.5635  2.5352
  2.2081  2.2081  2.3524  2.3524  2.0432  2.0432  2.3072  2.3072

  free energy =  -0.652727384499E+02  energy without entropy=  -0.652745590039E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1588: real time    0.1588
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5761: real time    0.5764
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0293: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    0.8211: real time    0.8214

 eigenvalue-minimisations  :   156
 total energy-change (2. order) :-0.1228701E-04  (-0.1002373E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6096343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8406
  0.5567  0.5567  0.7794  0.7794  0.9583  0.9583  0.8332  3.0801  3.0801  1.0269
  1.1160  1.1160  1.6016  1.6016  1.3239  1.3239  1.4727  1.4727  1.7745  1.7745
  2.8890  2.8890  2.8705  1.5969  1.7632  2.0268  2.0268  2.6367  2.6367  2.3693
  2.3693  2.5245  2.5245  2.0816  2.0816  2.4963  2.3763  2.2191  2.2191

  free energy =  -0.652727507370E+02  energy without entropy=  -0.652745731094E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1575
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5218: real time    0.5222
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0567: real time    0.0567
    MIXING:  cpu time    0.0283: real time    0.0283
    --------------------------------------------
      LOOP:  cpu time    0.7661: real time    0.7667

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.3302378E-05  (-0.3416083E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6096339 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8730
  0.7363  0.7363  0.6174  0.6174  0.9776  0.9776  1.1317  1.1317  1.1365  1.5516
  1.5516  3.0581  3.0581  3.0323  1.5641  1.5641  1.6873  1.6873  1.7813  1.8851
  1.8851  2.0039  2.0039  2.7501  2.3193  2.3193  2.4969  2.4969  2.6248  2.5376
  2.5376  2.4469  2.2570  2.2570  2.1346

  free energy =  -0.652727540393E+02  energy without entropy=  -0.652745767520E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1559: real time    0.1559
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5562: real time    0.5639
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0521: real time    0.0523
    MIXING:  cpu time    0.0256: real time    0.0256
    --------------------------------------------
      LOOP:  cpu time    0.7917: real time    0.7997

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1008389E-05  (-0.1481134E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6096335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8709
  0.7802  0.7802  0.5999  0.7764  1.1124  1.1124  1.0288  1.0288  3.0615  3.0615
  1.1365  1.3965  1.3965  1.6817  1.6817  3.0109  1.5932  1.5932  1.5909  2.0827
  2.0827  1.8993  1.8993  1.8845  2.7136  2.5924  2.5924  2.3594  2.3594  2.1889
  2.1889  2.1383  2.5456  2.4793  2.4793  2.4443

  free energy =  -0.652727550477E+02  energy without entropy=  -0.652745781333E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1604
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5322: real time    0.5323
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6947: real time    0.6948

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.3265295E-06  (-0.7930876E-08)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6096335 magnetization 

  free energy =  -0.652727553743E+02  energy without entropy=  -0.652745787146E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0524: real time    0.0524
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1646: real time    0.1647
    STRESS:  cpu time    0.4449: real time    0.4452
    FORCOR:  cpu time    0.1619: real time    0.1619
    FORHAR:  cpu time    0.0422: real time    0.0422
    MIXING:  cpu time    0.0258: real time    0.0258
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53748

 E6    (eV) :    -0.3698
 E8    (eV) :    -0.1677
 % E8        : 31.20
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4738.59137  4783.69949 -5629.40020   167.13204    -7.89857    11.33786
  Hartree  4712.35838  4732.37246 -4579.35986    68.22242    -4.10320     5.64332
  E(xc)    -113.46026  -113.45704  -117.59049     0.58867    -0.02307     0.02659
  Local   -9796.56099 -9860.90121  9810.15823  -220.51188    11.82466   -16.49210
  n-local   -17.38074   -17.44146   -19.67611     0.86199    -0.04655     0.01082
  augment    -2.26689    -2.26226    -2.13722    -0.07947     0.00034    -0.00122
  Kinetic   444.61907   440.71381   528.43434   -17.95585     0.49609    -0.58354
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.18327    -0.37201    -0.00116    -0.03978    -0.00619     0.00683
  -------------------------------------------------------------------------------------
  Total     -24.90097   -28.26587    -0.19010    -1.78185     0.24351    -0.05144
  in kB     -71.19811   -80.81919    -0.54356    -5.09476     0.69626    -0.14707
  external pressure =      -50.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.58 kB
  total pressure  =    -48.28 kB
  Total+kin.   -67.968     -76.500      -0.358      -7.449       0.645      -0.248


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.81024033 eV

  energy  without entropy=      -65.81206367  energy(sigma->0) =      -65.81069617
  enthalpy is  TOTEN    =       -65.81020536 eV   P V=        0.00003497

 d Force = 0.2644831E-01[-0.177E-01, 0.706E-01]  d Energy = 0.2663400E-01-0.186E-03
 d Force = 0.1191249E+01[ 0.101E+01, 0.137E+01]  d Ewald  = 0.1192743E+01-0.149E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1567


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -65.810205  see above
  kinetic energy EKIN   =         1.321322
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1277.77 K)
  nose potential ES     =         0.503171
  nose kinetic   EPS    =         2.201131
  ---------------------------------------------------
  total energy   ETOTAL =       -61.784582 eV

  maximum distance moved by ions :      0.74E-02

    WAVPRE:  cpu time    0.0352: real time    0.0352
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0365: real time    0.0365
     LOOP+:  cpu time    9.1247: real time    9.1417


--------------------------------------- Iteration    199(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1599
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6144: real time    0.6157
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0531: real time    0.0531
    MIXING:  cpu time    0.0064: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8358: real time    0.8372

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.5796855E-02  (-0.4778908E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6095488 magnetization 

  free energy =  -0.652669581924E+02  energy without entropy=  -0.652703948967E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1556: real time    0.1571
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7094: real time    0.7095
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.9494: real time    0.9510

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.1772576E-02  (-0.9257034E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6098944 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8439
  0.7028  0.7028  3.0974  3.0327  3.0327  0.6094  0.7532  0.9225  1.0088  1.0088
  1.0841  1.0841  1.3685  1.3685  1.1197  1.2113  1.6327  1.6327  1.5994  1.7137
  1.7137  2.1275  2.1275  2.6946  2.6946  2.6779  2.5311  2.5311  2.5147  2.5147
  2.1391  2.1391  2.3846  2.2508  2.2508  1.9917  1.9917  2.1079

  free energy =  -0.652687307686E+02  energy without entropy=  -0.652712756258E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1615
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7074: real time    0.7080
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0648: real time    0.0648
    MIXING:  cpu time    0.0298: real time    0.0298
    --------------------------------------------
      LOOP:  cpu time    0.9655: real time    0.9662

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.5906901E-03  (-0.6064044E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6098562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8267
  0.8383  0.8383  0.6841  0.6841  0.5843  0.9872  0.9872  1.0772  1.0772  0.9645
  1.2643  1.2643  3.0925  3.0537  3.0537  1.1872  1.2477  1.6299  1.6299  1.6710
  1.6710  2.7827  2.7827  2.6153  2.5556  2.5556  2.5110  2.5110  2.2597  2.2597
  1.7875  2.1618  2.1618  1.9369  1.9369  2.0465  2.2993  2.2993  2.2919

  free energy =  -0.652693214587E+02  energy without entropy=  -0.652717530987E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1566: real time    0.1568
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7501: real time    0.7501
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0283: real time    0.0283
    --------------------------------------------
      LOOP:  cpu time    0.9925: real time    0.9927

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.4589587E-04  (-0.1689088E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6098787 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8286
  0.7258  0.7258  1.0712  1.0712  0.6448  2.9405  2.9405  0.9198  1.0954  1.0954
  1.0149  2.9120  1.3060  1.3060  1.5445  1.5445  1.4544  1.6331  1.6331  2.7149
  2.7149  1.9517  1.9517  2.4638  2.4638  2.0952  2.0952  1.9326  2.0393  2.0393
  2.0854  2.4029  2.4029  2.5181  2.5487

  free energy =  -0.652693673546E+02  energy without entropy=  -0.652717832123E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1564: real time    0.1564
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7611: real time    0.7611
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0253: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    1.0022: real time    1.0022

 eigenvalue-minimisations  :   234
 total energy-change (2. order) :-0.9276527E-05  (-0.5398342E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6098803 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8327
  0.7734  0.7734  0.6451  1.0596  1.0596  0.8437  0.9702  1.1616  1.1616  3.0084
  2.8974  2.8974  1.2715  1.2715  1.6102  1.6102  1.4651  1.4651  2.6955  2.6955
  2.1790  2.1790  2.5196  2.5196  2.5691  2.5174  2.3808  2.3808  1.9313  1.9313
  2.1022  2.1022  2.1062  1.9478  1.6370  1.6370

  free energy =  -0.652693766311E+02  energy without entropy=  -0.652717919884E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1582: real time    0.1583
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5548: real time    0.5551
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0299: real time    0.0299
    --------------------------------------------
      LOOP:  cpu time    0.8007: real time    0.8012

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.8746061E-05  (-0.7572428E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6098791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8339
  0.7797  0.7797  0.6339  1.0492  1.0492  0.8271  0.8827  3.0232  2.9508  2.9508
  1.1560  1.1560  1.1842  1.2544  1.2544  1.4465  1.4465  1.7101  1.7101  2.7059
  2.7059  2.5857  2.5857  2.2024  2.2024  2.5229  2.5229  2.3848  2.3848  2.3783
  1.5663  2.2098  2.0627  1.9401  1.9401  1.8869  1.8239

  free energy =  -0.652693853771E+02  energy without entropy=  -0.652718087130E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1548: real time    0.1548
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5694: real time    0.5697
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0739: real time    0.0739
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    0.8282: real time    0.8284

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.4095064E-05  (-0.3960271E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6098798 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8288
  1.0029  1.0029  0.8209  0.8209  0.7322  0.7974  0.7974  3.1233  0.8848  1.1221
  1.1221  2.8811  2.8811  1.2433  1.2433  1.4460  1.4460  1.7095  1.7095  2.6587
  2.6587  2.7106  2.7106  1.5509  1.5509  2.5540  2.5540  2.3849  2.3849  2.2617
  2.2617  2.4011  1.9126  1.9126  2.0704  2.0704  1.9084  2.1890

  free energy =  -0.652693894722E+02  energy without entropy=  -0.652718149959E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1577: real time    0.1577
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5254: real time    0.5255
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0571: real time    0.0571
    MIXING:  cpu time    0.0289: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.7711: real time    0.7713

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1745793E-05  (-0.1618993E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6098798 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8306
  0.8496  0.8496  0.8033  0.8033  0.7066  3.1956  0.8711  0.8711  0.9975  0.9975
  1.2616  1.2616  1.2423  1.2423  1.4054  1.4054  2.8853  2.8853  1.7289  1.7289
  2.6534  2.6534  2.6907  2.6907  2.6280  2.5482  2.5482  2.4148  2.4148  1.5784
  2.2334  2.2334  2.2771  1.7355  2.0300  2.0300  2.0674  2.0674  1.9083

  free energy =  -0.652693912180E+02  energy without entropy=  -0.652718171020E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1624: real time    0.1624
    SETDIJ:  cpu time    0.0032: real time    0.0032
     EDDAV:  cpu time    0.5867: real time    0.5868
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7524: real time    0.7525

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.7223225E-06  (-0.7169134E-08)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6098798 magnetization 

  free energy =  -0.652693919403E+02  energy without entropy=  -0.652718167717E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1618: real time    0.1619
    STRESS:  cpu time    0.4468: real time    0.4469
    FORCOR:  cpu time    0.1625: real time    0.1627
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0271: real time    0.0271
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53870

 E6    (eV) :    -0.3706
 E8    (eV) :    -0.1681
 % E8        : 31.21
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4739.53016  4782.19733 -5629.61945   165.39426    -7.23438    10.61853
  Hartree  4713.41208  4731.18933 -4579.76793    67.24355    -3.90461     5.32075
  E(xc)    -113.46257  -113.45920  -117.59350     0.59086    -0.02152     0.02514
  Local   -9798.74520 -9857.83983  9810.73234  -217.96227    11.04621   -15.48256
  n-local   -17.30501   -17.50120   -19.71710     0.85673    -0.05316     0.01648
  augment    -2.26640    -2.26527    -2.13683    -0.07583    -0.00006    -0.00126
  Kinetic   444.32141   440.93310   528.53858   -17.85277     0.45640    -0.59930
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.21763    -0.37689    -0.00120    -0.03652    -0.00578     0.00601
  -------------------------------------------------------------------------------------
  Total     -25.35080   -27.74028    -0.18274    -1.84198     0.28310    -0.09621
  in kB     -72.48429   -79.31642    -0.52249    -5.26669     0.80944    -0.27508
  external pressure =      -50.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.49 kB
  total pressure  =    -48.29 kB
  Total+kin.   -69.519     -75.023      -0.323      -7.251       0.760      -0.433


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.80809167 eV

  energy  without entropy=      -65.81051650  energy(sigma->0) =      -65.80869787
  enthalpy is  TOTEN    =       -65.80805669 eV   P V=        0.00003497

 d Force =-0.2547752E-02[-0.440E-01, 0.389E-01]  d Energy =-0.2148666E-02-0.399E-03
 d Force = 0.7811032E+00[ 0.613E+00, 0.949E+00]  d Ewald  = 0.7826347E+00-0.153E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1569


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -65.808057  see above
  kinetic energy EKIN   =         1.261593
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1220.01 K)
  nose potential ES     =         0.517100
  nose kinetic   EPS    =         2.245764
  ---------------------------------------------------
  total energy   ETOTAL =       -61.783600 eV

  maximum distance moved by ions :      0.69E-02

    WAVPRE:  cpu time    0.0356: real time    0.0356
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0371: real time    0.0371
     LOOP+:  cpu time    9.0449: real time    9.0506


--------------------------------------- Iteration    200(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1576
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6301: real time    0.6314
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0559: real time    0.0561
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8518: real time    0.8534

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2194457E-01  (-0.4451706E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6098829 magnetization 

  free energy =  -0.652474466508E+02  energy without entropy=  -0.652537427763E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1574
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7440: real time    0.7440
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    0.9833: real time    0.9835

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1540289E-02  (-0.8763006E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6102290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8241
  0.8436  0.8436  0.6063  0.6063  3.1979  0.7765  0.9883  0.9883  1.2947  1.2947
  1.0921  1.2673  1.2673  1.2968  1.9667  1.9667  1.5859  1.5859  2.6415  2.6415
  2.7381  2.6834  2.6834  2.2776  2.2776  2.5412  2.5412  2.4381  2.4381  2.2620
  2.2620  1.7755  2.0450  2.0450  1.9541  1.9541

  free energy =  -0.652489869398E+02  energy without entropy=  -0.652550699025E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7839: real time    0.7847
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0627: real time    0.0633
    MIXING:  cpu time    0.0268: real time    0.0268
    --------------------------------------------
      LOOP:  cpu time    1.0340: real time    1.0353

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.6694959E-03  (-0.5803256E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6101905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8152
  0.8404  0.8404  0.5767  0.8503  0.8503  3.1969  1.0426  1.0426  1.3109  1.3109
  0.9434  1.0108  1.0108  1.9776  1.9776  1.3237  1.4270  1.5325  1.5325  2.6288
  2.6288  2.7399  2.6801  2.6801  2.3066  2.3066  2.5570  2.5570  2.4653  2.3848
  2.2372  2.2372  2.2280  2.0077  2.0077  1.9465  1.9638

  free energy =  -0.652496564358E+02  energy without entropy=  -0.652557747033E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1685: real time    0.1687
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.8287: real time    0.8290
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0536: real time    0.0536
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    1.0813: real time    1.0817

 eigenvalue-minimisations  :   258
 total energy-change (2. order) :-0.4235762E-04  (-0.1664637E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6102017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8268
  0.8726  0.8726  0.9568  0.9568  0.6873  0.6873  1.3194  1.3194  0.9431  0.9704
  0.9704  3.0612  3.0612  1.1802  1.3864  1.3864  1.8971  1.8971  1.4786  1.6104
  2.6696  2.6696  2.6769  2.3228  2.3228  2.5171  2.5171  2.6002  2.5472  1.8225
  2.0995  2.0995  2.4034  2.1882  2.1882  2.2180  1.9856  2.0538

  free energy =  -0.652496987934E+02  energy without entropy=  -0.652558183007E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7238: real time    0.7238
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0533: real time    0.0533
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.9667: real time    0.9673

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.1069200E-04  (-0.1423135E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6101915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8115
  0.8955  0.8955  3.2459  0.6223  1.0083  1.0083  0.8572  0.8572  1.3069  1.3069
  0.8410  0.9242  0.9503  1.1808  1.4247  1.4247  1.4958  2.7394  2.7394  2.0898
  2.0898  1.7937  1.7937  1.6897  2.7463  2.2986  2.2986  2.6188  2.5750  2.5750
  2.4528  2.4528  2.4542  2.2951  2.2951  2.1518  2.1518  2.0784  2.0218

  free energy =  -0.652497094854E+02  energy without entropy=  -0.652558898905E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1577
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6885: real time    0.6886
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0532: real time    0.0532
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    0.9295: real time    0.9297

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.3355742E-04  (-0.6506356E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6101912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8311
  0.8847  0.8847  0.7398  0.8527  0.8527  1.2866  1.2866  0.9520  1.2041  1.2041
  1.1346  1.1346  3.1069  1.5244  1.5244  1.5100  1.6954  1.6954  1.7651  2.7740
  2.7740  2.6810  2.6810  2.4586  2.4586  2.1710  2.1710  2.5356  2.5356  2.5616
  2.0488  2.0488  2.2622  2.3444  2.3444

  free energy =  -0.652497430428E+02  energy without entropy=  -0.652559479259E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1579
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5024: real time    0.5025
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0533: real time    0.0533
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.7404: real time    0.7405

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.1029646E-04  (-0.1194313E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6101927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8348
  0.8750  0.8750  1.1788  1.1788  3.0583  0.7742  0.8466  0.8466  2.8541  2.8541
  2.8827  1.0047  1.0047  1.1970  1.1970  1.1735  1.1735  1.8421  1.8421  1.5404
  1.5404  1.5803  2.4973  2.4973  2.1440  2.1440  2.6321  2.6006  2.5126  2.5126
  1.9916  2.1020  2.1269  2.3309  2.3309  2.3122

  free energy =  -0.652497533393E+02  energy without entropy=  -0.652559649309E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5413: real time    0.5414
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0533: real time    0.0533
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.7829: real time    0.7830

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.6241738E-05  (-0.1262948E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6101923 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8355
  0.8988  0.8988  1.1587  1.1587  0.8467  0.8467  0.7729  0.8574  1.0486  1.0486
  1.0781  1.3736  1.3736  1.9484  1.9484  1.3616  1.4871  1.4871  3.0316  2.8680
  2.8680  2.8938  1.7158  2.1037  2.1037  2.4524  2.4524  1.9827  2.6637  2.5550
  2.5550  2.1328  2.2688  2.3119  2.3119  2.5616  2.4880

  free energy =  -0.652497595810E+02  energy without entropy=  -0.652559788772E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1550: real time    0.1550
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5251: real time    0.5252
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0535: real time    0.0535
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.7632: real time    0.7632

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.4185436E-05  (-0.4165934E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6101934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8440
  0.9121  0.9121  1.1325  1.1325  0.8259  0.8259  0.8814  0.8814  1.0113  1.0113
  0.9252  1.0621  1.3479  1.3479  1.8343  1.8343  1.3957  2.9935  2.9935  3.0206
  1.5735  2.8881  1.7744  1.9425  2.0989  2.0989  2.7432  2.5015  2.5015  2.2052
  2.2052  2.2162  2.2162  2.6672  2.5729  2.5729  2.5616  2.4505

  free energy =  -0.652497637665E+02  energy without entropy=  -0.652559842158E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1624
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5506: real time    0.5506
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0533: real time    0.0533
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    0.7975: real time    0.7976

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.2290137E-05  (-0.2352476E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6101942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8377
  3.3989  0.9022  0.9022  1.1562  1.1562  0.8735  0.8735  0.7742  1.0691  1.0691
  0.9126  0.9126  0.9647  1.0686  3.0928  1.3830  1.3830  1.3387  1.9366  1.9366
  1.5809  2.8595  2.8595  2.8201  1.7465  2.0464  2.0464  2.4643  2.4643  2.6186
  2.6109  2.6109  2.1916  2.1916  2.1061  2.1061  2.2863  2.5071  2.4480

  free energy =  -0.652497660566E+02  energy without entropy=  -0.652559876584E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1565: real time    0.1565
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5240: real time    0.5241
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6825: real time    0.6826

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.4346098E-06  (-0.6274595E-08)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6101942 magnetization 

  free energy =  -0.652497664912E+02  energy without entropy=  -0.652559877842E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0535: real time    0.0535
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1636: real time    0.1638
    STRESS:  cpu time    0.4525: real time    0.4526
    FORCOR:  cpu time    0.1638: real time    0.1638
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0271: real time    0.0271
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53973

 E6    (eV) :    -0.3713
 E8    (eV) :    -0.1684
 % E8        : 31.21
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4741.45694  4780.05279 -5629.81870   162.51667    -6.62264     9.97068
  Hartree  4714.74159  4729.92187 -4580.04229    66.10631    -3.69937     4.99600
  E(xc)    -113.46362  -113.46676  -117.59925     0.58956    -0.02008     0.02383
  Local   -9802.15661 -9854.06838  9811.15075  -214.31623    10.30407   -14.52331
  n-local   -17.22864   -17.57560   -19.75542     0.86219    -0.05533     0.01939
  augment    -2.26555    -2.26927    -2.13686    -0.07109    -0.00053    -0.00133
  Kinetic   443.83701   441.40096   528.64369   -17.61889     0.41448    -0.62165
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25297    -0.37968    -0.00124    -0.03170    -0.00541     0.00519
  -------------------------------------------------------------------------------------
  Total     -25.94948   -27.00172    -0.17698    -1.96318     0.31519    -0.13121
  in kB     -74.19606   -77.20466    -0.50602    -5.61321     0.90120    -0.37516
  external pressure =      -50.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.35 kB
  total pressure  =    -48.28 kB
  Total+kin.   -71.458     -73.089      -0.296      -7.047       0.827      -0.578


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.78949966 eV

  energy  without entropy=      -65.79572095  energy(sigma->0) =      -65.79105498
  enthalpy is  TOTEN    =       -65.78946468 eV   P V=        0.00003497

 d Force =-0.1899742E-01[-0.575E-01, 0.195E-01]  d Energy =-0.1859201E-01-0.405E-03
 d Force = 0.4156536E+00[ 0.258E+00, 0.574E+00]  d Ewald  = 0.4170054E+00-0.135E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1613: real time    0.1613


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -65.789465  see above
  kinetic energy EKIN   =         1.188226
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1149.06 K)
  nose potential ES     =         0.531164
  nose kinetic   EPS    =         2.287695
  ---------------------------------------------------
  total energy   ETOTAL =       -61.782380 eV

  maximum distance moved by ions :      0.60E-02


 mean value of Nose-termostat <S>:     0.779 mean value of <T> :  1170.577
 mean temperature <T/S>/<1/S>  :  1163.025

    WAVPRE:  cpu time    0.0351: real time    0.0351
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0380: real time    0.0380
     LOOP+:  cpu time   10.7702: real time   10.7754


--------------------------------------- Iteration    201(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6230: real time    0.6232
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    0.8452: real time    0.8454

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2068067E-01  (-0.4116720E+00)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6102584 magnetization 

  free energy =  -0.652290853822E+02  energy without entropy=  -0.652345846289E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1617: real time    0.1617
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7349: real time    0.7349
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0532: real time    0.0532
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.9766: real time    0.9767

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.1115357E-02  (-0.8342593E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6106220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8912
  3.6469  1.0552  1.0552  3.2466  1.2341  1.2341  0.8586  0.8586  0.8068  0.8940
  0.8940  1.1028  1.1028  1.2911  1.2911  1.5242  1.5242  2.9323  1.6585  1.9428
  1.9428  2.7471  2.7471  2.2380  2.2380  2.0827  2.0827  2.6653  2.5964  2.4496
  2.4496  2.3927  2.3927  2.3396  2.3396  2.2254

  free energy =  -0.652302007395E+02  energy without entropy=  -0.652359534572E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1523: real time    0.1523
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7179: real time    0.7188
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0563: real time    0.0566
    MIXING:  cpu time    0.0276: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.9562: real time    0.9575

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.6037877E-03  (-0.5360037E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6106213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8794
  3.7855  0.8670  0.8670  1.3314  1.3314  0.7576  0.7576  0.8043  1.1204  1.1204
  0.9897  1.0973  1.0973  3.2337  1.2615  1.2615  1.4278  1.9139  1.9139  1.6459
  1.6942  2.9355  2.7710  2.7710  2.2701  2.2701  2.0848  2.4489  2.4489  2.5936
  2.5936  2.2482  2.2482  2.4143  2.4143  2.4115  2.3358

  free energy =  -0.652308045272E+02  energy without entropy=  -0.652365746088E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1571
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8167: real time    0.8169
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0534: real time    0.0535
    MIXING:  cpu time    0.0311: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time    1.0602: real time    1.0606

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.2658416E-04  (-0.2531657E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6106124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8643
  3.8451  3.1985  0.9243  0.9243  0.7942  0.7942  0.7280  1.3567  1.3567  0.8321
  1.0432  1.0432  0.9897  1.2174  1.2174  1.1453  1.4478  1.5048  1.5048  2.9591
  1.9665  1.9665  1.7343  2.3243  2.3243  2.7455  2.0887  2.4669  2.4669  2.2375
  2.2375  2.6585  2.5957  2.5957  2.4336  2.4336  2.3410  2.4009

  free energy =  -0.652307779430E+02  energy without entropy=  -0.652365591707E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1543: real time    0.1543
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7242: real time    0.7242
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.9639: real time    0.9639

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.3110225E-04  (-0.3748702E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6106265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8731
  3.8387  0.9454  0.9454  0.7407  0.7407  1.3197  1.3197  1.0066  1.0066  0.8230
  0.9429  0.9429  0.9909  1.2581  1.2581  1.1626  3.1583  1.5768  1.5768  2.9768
  2.9491  1.9826  1.9826  1.8330  2.2631  2.2631  2.6346  2.6346  2.4440  2.4440
  2.6137  2.5131  2.4632  2.4632  2.0275  2.2098  2.2098  2.3536  2.2345

  free energy =  -0.652308090453E+02  energy without entropy=  -0.652365851350E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1562
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6702: real time    0.6704
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0519: real time    0.0519
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.9077: real time    0.9079

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.6586297E-05  (-0.5760797E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6106257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9183
  3.7675  0.8313  0.8313  1.1025  1.1025  0.8054  0.8054  0.8771  1.2413  1.2413
  1.4531  1.4531  1.3416  1.4308  1.4308  2.8433  2.8433  1.6916  2.7892  1.9313
  1.9313  2.6510  2.6510  2.3579  2.3579  2.5066  2.5066  2.0173  2.2455  2.2455
  2.5025  2.4029  2.4029  2.2740  2.2740

  free energy =  -0.652308156316E+02  energy without entropy=  -0.652365871286E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1553: real time    0.1553
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5166: real time    0.5167
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.7557: real time    0.7557

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.6625900E-05  (-0.1915558E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6106260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9150
  3.7691  0.8565  0.8565  1.0258  1.0258  0.8246  0.8246  0.9128  0.9633  1.3765
  1.3765  1.4705  1.4705  1.3644  1.3644  1.4369  3.0388  1.9647  1.9647  1.8861
  2.7740  2.7740  2.0718  2.0718  2.3549  2.3549  2.6130  2.6130  2.6614  2.2805
  2.2805  2.4026  2.4026  2.5503  2.5503  2.4113

  free energy =  -0.652308222575E+02  energy without entropy=  -0.652365949424E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1689: real time    0.1690
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5375: real time    0.5375
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.7905: real time    0.7906

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.6363528E-05  (-0.5703376E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6106266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9134
  3.7560  0.8547  0.8547  1.0014  1.0014  0.8354  0.8354  0.8801  1.0442  1.0841
  1.3607  1.3607  1.2624  1.4543  1.4543  3.0196  1.5646  2.8365  2.8365  1.8675
  1.8675  1.8257  2.3319  2.3319  2.6467  2.6467  2.6203  2.6203  2.4730  2.4730
  2.5029  2.3128  2.3128  2.3933  2.0958  2.0958  2.0810

  free energy =  -0.652308286210E+02  energy without entropy=  -0.652366019504E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1551: real time    0.1551
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5611: real time    0.5612
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.8003: real time    0.8005

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1979528E-05  (-0.3620938E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6106268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9130
  3.8073  0.7940  0.7940  1.0088  1.0088  0.8271  0.8271  3.2309  0.8727  1.0556
  1.0556  1.4566  1.4566  1.3389  1.3389  1.4490  1.4490  1.3896  2.8893  2.8893
  1.9645  1.9645  1.9049  2.6278  2.6278  2.3021  2.3021  2.6060  2.6060  2.4832
  2.4832  2.0557  2.0846  2.3479  2.3479  2.4709  2.2871  2.2871

  free energy =  -0.652308306005E+02  energy without entropy=  -0.652366044219E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1549: real time    0.1549
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5412: real time    0.5413
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    0.7818: real time    0.7819

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1099708E-05  (-0.1253635E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6106270 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9108
  3.8059  3.3464  0.7261  0.7261  0.8267  0.8267  0.9834  0.9834  0.8488  1.0282
  1.0282  1.0836  1.4894  1.4894  1.2826  1.4501  1.4501  1.4908  1.4908  2.8790
  2.8790  2.7708  1.9574  1.9574  2.6101  2.6101  2.5082  2.5082  2.5780  2.5780
  2.2384  2.2384  2.3377  2.3377  2.4544  2.3021  2.3021  2.0322  2.0837

  free energy =  -0.652308317002E+02  energy without entropy=  -0.652366050338E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1561: real time    0.1563
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5409: real time    0.5411
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6990: real time    0.6995

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.6884761E-06  (-0.5003154E-08)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6106270 magnetization 

  free energy =  -0.652308323887E+02  energy without entropy=  -0.652366057737E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0549: real time    0.0549
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1663: real time    0.1663
    STRESS:  cpu time    0.4407: real time    0.4407
    FORCOR:  cpu time    0.1625: real time    0.1625
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0270: real time    0.0271
    OFIELD:  cpu time    0.0001: real time    0.0001

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54051

 E6    (eV) :    -0.3718
 E8    (eV) :    -0.1687
 % E8        : 31.20
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4744.41342  4777.16517 -5629.99457   158.82770    -6.07412     9.39860
  Hartree  4716.33446  4728.57496 -4580.22397    64.86686    -3.48722     4.67072
  E(xc)    -113.46159  -113.47847  -117.60659     0.58573    -0.01874     0.02266
  Local   -9806.80608 -9849.56198  9811.46804  -209.91265     9.59716   -13.62183
  n-local   -17.16476   -17.66639   -19.80572     0.87319    -0.05616     0.01895
  augment    -2.26483    -2.27311    -2.13741    -0.06582    -0.00081    -0.00154
  Kinetic   443.26844   442.00983   528.74705   -17.37694     0.37479    -0.63967
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.28627    -0.37963    -0.00127    -0.02598    -0.00510     0.00441
  -------------------------------------------------------------------------------------
  Total     -26.58486   -26.22726    -0.17208    -2.22790     0.32979    -0.14770
  in kB     -76.01278   -74.99031    -0.49202    -6.37012     0.94295    -0.42231
  external pressure =      -50.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =    -48.29 kB
  Total+kin.   -73.461     -71.124      -0.277      -7.125       0.815      -0.656


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.77133777 eV

  energy  without entropy=      -65.77711115  energy(sigma->0) =      -65.77278111
  enthalpy is  TOTEN    =       -65.77130279 eV   P V=        0.00003497

 d Force =-0.1831621E-01[-0.520E-01, 0.153E-01]  d Energy =-0.1816189E-01-0.154E-03
 d Force = 0.1060209E+00[-0.443E-01, 0.256E+00]  d Ewald  = 0.1070115E+00-0.991E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -65.771303  see above
  kinetic energy EKIN   =         1.118132
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1081.27 K)
  nose potential ES     =         0.545353
  nose kinetic   EPS    =         2.326559
  ---------------------------------------------------
  total energy   ETOTAL =       -61.781260 eV

  maximum distance moved by ions :      0.56E-02

    WAVPRE:  cpu time    0.0360: real time    0.0360
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time   10.6852: real time   10.6885


--------------------------------------- Iteration    202(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1605
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6231: real time    0.6235
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8469: real time    0.8474

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.3596171E-02  (-0.3856566E+00)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6105619 magnetization 

  free energy =  -0.652272355294E+02  energy without entropy=  -0.652325287744E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7155: real time    0.7163
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    0.9564: real time    0.9572

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.9715362E-03  (-0.7630643E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6110308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9251
  3.6226  3.6226  0.9970  0.9970  0.9350  0.9350  0.8431  0.8431  0.8818  3.0066
  1.0820  1.0820  1.3120  1.3120  2.7337  2.7337  1.3971  1.5915  1.5915  2.7039
  2.7039  1.6821  1.6821  2.5692  2.4623  2.4623  1.8139  2.1568  2.1568  1.9093
  2.0956  2.0956  2.4144  2.3239  2.3239  2.2281

  free energy =  -0.652282070656E+02  energy without entropy=  -0.652335099070E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7763: real time    0.7778
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0557: real time    0.0560
    MIXING:  cpu time    0.0383: real time    0.0383
    --------------------------------------------
      LOOP:  cpu time    1.0314: real time    1.0333

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.5232288E-03  (-0.5494087E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6109904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8903
  3.5760  3.5760  0.9844  0.9844  0.8325  0.8325  0.8258  0.8258  0.9875  0.9875
  3.0886  1.0876  1.0876  1.2809  1.2809  2.7164  2.7164  1.3917  1.6006  1.6006
  1.6806  1.6806  2.6671  2.6671  1.9356  1.9356  2.1994  2.1994  1.9331  2.0080
  2.5919  2.3349  2.3349  2.4249  2.4249  2.3996  2.2594

  free energy =  -0.652287302944E+02  energy without entropy=  -0.652340565243E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1607
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7514: real time    0.7515
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0535: real time    0.0535
    MIXING:  cpu time    0.0298: real time    0.0298
    --------------------------------------------
      LOOP:  cpu time    0.9974: real time    0.9976

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.3567981E-04  (-0.1744994E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6109990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8767
  3.5935  3.4505  0.9556  0.9556  0.8037  0.8037  0.9154  0.9154  1.0705  1.0705
  0.9065  3.0399  1.0135  1.3221  1.3221  1.2049  1.3773  1.5917  1.5917  2.7410
  2.7410  1.6241  1.7498  1.9876  1.9876  2.6837  2.6837  1.9335  2.0061  2.2400
  2.2400  2.5744  2.3661  2.3661  2.3927  2.3927  2.4063  2.2950

  free energy =  -0.652287659742E+02  energy without entropy=  -0.652340937893E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1627: real time    0.1627
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7142: real time    0.7146
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.8789: real time    0.8794

 eigenvalue-minimisations  :   220
 total energy-change (2. order) : 0.5742359E-06  (-0.5689465E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6109990 magnetization 

  free energy =  -0.652287654000E+02  energy without entropy=  -0.652340919387E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0527: real time    0.0527
    FORLOC:  cpu time    0.0130: real time    0.0130
    FORNL :  cpu time    0.1656: real time    0.1657
    STRESS:  cpu time    0.4387: real time    0.4388
    FORCOR:  cpu time    0.1624: real time    0.1624
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0299: real time    0.0299
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54096

 E6    (eV) :    -0.3722
 E8    (eV) :    -0.1688
 % E8        : 31.20
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4748.41365  4773.46663 -5630.14491   154.65071    -5.58750     8.89503
  Hartree  4718.06618  4727.21536 -4580.29422    63.59998    -3.26946     4.34517
  E(xc)    -113.45321  -113.49109  -117.61187     0.57963    -0.01747     0.02160
  Local   -9812.51868 -9844.44376  9811.68049  -205.06577     8.92580   -12.77066
  n-local   -17.10670   -17.76758   -19.85163     0.88890    -0.05480     0.01578
  augment    -2.26442    -2.27497    -2.13802    -0.06083    -0.00090    -0.00187
  Kinetic   442.50810   442.78325   528.80987   -17.10276     0.33494    -0.65676
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.31479    -0.37616    -0.00129    -0.01999    -0.00486     0.00372
  -------------------------------------------------------------------------------------
  Total     -27.28752   -25.50598    -0.16922    -2.53013     0.32574    -0.14800
  in kB     -78.02184   -72.92797    -0.48385    -7.23426     0.93137    -0.42316
  external pressure =      -50.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =    -48.39 kB
  Total+kin.   -75.626     -69.267      -0.268      -7.266       0.725      -0.671


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.76972729 eV

  energy  without entropy=      -65.77505383  energy(sigma->0) =      -65.77105893
  enthalpy is  TOTEN    =       -65.76969232 eV   P V=        0.00003497

 d Force =-0.1766562E-02[-0.318E-01, 0.283E-01]  d Energy =-0.1610474E-02-0.156E-03
 d Force =-0.1519022E+00[-0.300E+00,-0.403E-02]  d Ewald  =-0.1513464E+00-0.556E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1642: real time    0.1644


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -65.769692  see above
  kinetic energy EKIN   =         1.066617
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1031.46 K)
  nose potential ES     =         0.559656
  nose kinetic   EPS    =         2.362823
  ---------------------------------------------------
  total energy   ETOTAL =       -61.780595 eV

  maximum distance moved by ions :      0.55E-02

    WAVPRE:  cpu time    0.0370: real time    0.0370
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0391: real time    0.0391
     LOOP+:  cpu time    5.8640: real time    5.8682


--------------------------------------- Iteration    203(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1609: real time    0.1609
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6514: real time    0.6515
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.8736: real time    0.8737

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.2302592E-01  (-0.3726844E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6108255 magnetization 

  free energy =  -0.652517918893E+02  energy without entropy=  -0.652572975398E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1630: real time    0.1630
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7226: real time    0.7303
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0520: real time    0.0520
    MIXING:  cpu time    0.0273: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    0.9670: real time    0.9746

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1033282E-02  (-0.7173193E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6112523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8948
  0.8075  0.8075  3.3590  3.3029  0.8255  0.8255  0.8751  0.9663  1.1194  1.1194
  1.2684  1.2684  1.2096  1.2096  2.8079  2.8079  1.6414  1.6414  1.6297  1.6297
  2.8546  2.0628  2.0628  2.6747  2.5792  2.5792  2.5852  2.1703  2.1703  2.0025
  2.3250  2.3250  2.3769  2.2129  2.2129

  free energy =  -0.652528251709E+02  energy without entropy=  -0.652581913665E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1608
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.7798: real time    0.7805
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0523: real time    0.0523
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.0226: real time    1.0234

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.6017173E-03  (-0.5146719E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6112338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8692
  3.5330  0.7902  0.7902  3.2690  0.7232  0.7232  1.0974  1.0974  0.8990  0.8990
  1.0118  1.3192  1.3192  1.1435  1.1435  1.6648  1.6648  1.6247  2.8946  2.7235
  2.7235  2.0690  2.0690  1.8745  1.9228  2.2032  2.2032  2.6630  2.6472  2.5434
  2.5434  2.3156  2.3156  2.1493  2.3246  2.3940

  free energy =  -0.652534268882E+02  energy without entropy=  -0.652587753987E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1620
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7438: real time    0.7446
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0526: real time    0.0526
    MIXING:  cpu time    0.0266: real time    0.0266
    --------------------------------------------
      LOOP:  cpu time    0.9869: real time    0.9878

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.3690678E-04  (-0.1301849E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6112391 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8544
  3.5316  3.2693  0.8097  0.8097  0.8251  0.8251  0.6888  1.1711  1.1711  0.9366
  1.0259  1.0259  1.1019  1.1019  1.3249  1.3249  1.6118  1.6118  2.9125  2.7246
  2.7246  1.7436  1.7436  2.3270  2.3270  2.0559  2.0559  2.6588  2.6588  2.6128
  2.1968  2.1968  2.1056  2.2292  2.3255  2.3799  2.4651

  free energy =  -0.652534637950E+02  energy without entropy=  -0.652588237514E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1654: real time    0.1654
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7432: real time    0.7432
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0523: real time    0.0523
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.9904: real time    0.9905

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.2987216E-04  (-0.9450310E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6112352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8508
  3.5474  3.2998  0.7675  0.7675  0.8926  0.8926  0.7489  0.7489  1.2752  1.2752
  0.8898  1.0472  1.0472  1.0056  1.1984  1.1984  1.3905  2.9306  1.6675  1.6675
  2.3488  2.3488  2.6884  2.6884  1.8314  1.8314  2.6651  2.6651  2.6385  2.1266
  2.1266  2.2849  2.2849  2.1139  2.4469  2.3416  2.3416  2.2980

  free energy =  -0.652534936672E+02  energy without entropy=  -0.652588571535E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1691: real time    0.1693
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5586: real time    0.5589
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0524: real time    0.0524
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    0.8113: real time    0.8118

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.8362828E-05  (-0.1313003E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6112354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8464
  3.5349  3.3430  0.7741  0.7741  0.6285  0.8395  0.8395  0.8557  0.8557  0.9417
  1.0261  1.0261  1.2477  1.2477  1.1035  1.1035  2.9444  1.6783  1.6783  1.6313
  1.6313  1.8417  1.8417  2.3805  2.3805  2.6541  2.6541  2.1990  2.1990  2.6920
  2.6920  2.6474  2.3746  2.3746  2.4487  2.3377  2.3377  2.1235  2.1235

  free energy =  -0.652535020300E+02  energy without entropy=  -0.652588666099E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1588: real time    0.1588
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5316: real time    0.5317
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0524: real time    0.0526
    MIXING:  cpu time    0.0275: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.7724: real time    0.7727

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1686590E-04  (-0.5565281E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6112351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8883
  3.4726  0.7631  0.7631  0.8806  0.8806  0.7864  0.9391  0.9391  3.1896  1.2724
  1.2724  1.2584  1.2584  1.2869  1.6111  1.6111  1.6456  1.8688  1.8688  2.6908
  2.6908  2.7633  2.2489  2.2489  2.0782  2.0782  2.2866  2.2866  2.6334  2.5430
  2.5430  2.3039  2.3039  2.3538  2.4681

  free energy =  -0.652535188959E+02  energy without entropy=  -0.652588828505E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5661: real time    0.5663
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0681: real time    0.0681
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.8197: real time    0.8199

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.8476645E-05  (-0.2378382E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6112344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8950
  3.4894  0.6905  0.6905  1.0013  1.0013  0.7933  0.8541  0.8541  3.2401  1.0399
  1.3085  1.3085  1.3043  1.3043  1.6035  1.6035  2.8159  2.7398  2.7398  1.6456
  1.7240  1.8189  2.2296  2.2296  2.5896  2.5896  2.1037  2.1037  2.0296  2.1343
  2.5672  2.4227  2.4227  2.4928  2.3986  2.3367

  free energy =  -0.652535273726E+02  energy without entropy=  -0.652588909079E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1612
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5467: real time    0.5469
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0267: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time    0.7918: real time    0.7922

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.4504617E-05  (-0.1855897E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6112346 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8984
  3.5002  3.3784  0.8330  0.8330  0.9778  0.9778  0.8278  0.8278  0.8125  0.8125
  1.1703  1.2460  1.2460  1.3409  1.3409  2.9037  2.9037  1.5891  1.5891  2.7506
  2.7506  1.6495  2.2378  2.2378  1.8601  1.8601  2.0818  2.0818  2.2792  2.2792
  2.5417  2.5417  2.3079  2.3079  2.4584  2.4584  2.4448

  free energy =  -0.652535318772E+02  energy without entropy=  -0.652588946444E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5349: real time    0.5349
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6960: real time    0.6960

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.7774938E-06  (-0.7265550E-08)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6112346 magnetization 

  free energy =  -0.652535326547E+02  energy without entropy=  -0.652588952714E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1661: real time    0.1661
    STRESS:  cpu time    0.4412: real time    0.4412
    FORCOR:  cpu time    0.1697: real time    0.1697
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0266: real time    0.0266
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54108

 E6    (eV) :    -0.3723
 E8    (eV) :    -0.1688
 % E8        : 31.20
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4753.41166  4768.97507 -5630.26895   150.26010    -5.14833     8.44194
  Hartree  4719.84184  4725.90282 -4580.24752    62.35857    -3.04576     4.01866
  E(xc)    -113.43718  -113.50289  -117.61314     0.57163    -0.01626     0.02058
  Local   -9819.10132 -9838.87977  9811.79148  -200.03382     8.27668   -11.95555
  n-local   -17.05316   -17.87674   -19.88639     0.90478    -0.05195     0.01029
  augment    -2.26403    -2.27366    -2.13850    -0.05646    -0.00094    -0.00221
  Kinetic   441.53598   443.70960   528.81428   -16.78135     0.29578    -0.66970
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.33682    -0.36893    -0.00130    -0.01406    -0.00470     0.00313
  -------------------------------------------------------------------------------------
  Total     -28.02068   -24.93214    -0.16768    -2.79062     0.30452    -0.13285
  in kB     -80.11813   -71.28724    -0.47943    -7.97907     0.87070    -0.37986
  external pressure =      -50.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =    -48.61 kB
  Total+kin.   -77.876     -67.693      -0.267      -7.338       0.570      -0.623


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.79461242 eV

  energy  without entropy=      -65.79997503  energy(sigma->0) =      -65.79595307
  enthalpy is  TOTEN    =       -65.79457744 eV   P V=        0.00003497

 d Force = 0.2466633E-01[-0.348E-02, 0.528E-01]  d Energy = 0.2488513E-01-0.219E-03
 d Force =-0.3825469E+00[-0.536E+00,-0.229E+00]  d Ewald  =-0.3823961E+00-0.151E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1606


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -65.794577  see above
  kinetic energy EKIN   =         1.042334
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1007.98 K)
  nose potential ES     =         0.574068
  nose kinetic   EPS    =         2.397555
  ---------------------------------------------------
  total energy   ETOTAL =       -61.780620 eV

  maximum distance moved by ions :      0.52E-02

    WAVPRE:  cpu time    0.0362: real time    0.0362
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0377: real time    0.0377
     LOOP+:  cpu time    9.8887: real time    9.8996


--------------------------------------- Iteration    204(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1639: real time    0.1639
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6362: real time    0.6362
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8636: real time    0.8637

 eigenvalue-minimisations  :   182
 total energy-change (2. order) :-0.4991199E-01  (-0.3743853E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6109590 magnetization 

  free energy =  -0.653034438719E+02  energy without entropy=  -0.653068854845E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1717: real time    0.1717
    SETDIJ:  cpu time    0.0037: real time    0.0037
     EDDAV:  cpu time    0.7367: real time    0.7368
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0287: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time    0.9948: real time    0.9949

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1391054E-02  (-0.7001141E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6112849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8762
  3.7923  3.4411  3.1717  0.8243  0.8243  0.7908  0.7908  0.7260  1.0661  1.0661
  0.8922  0.8922  1.1134  1.1858  1.1858  1.2490  1.2490  1.5003  1.5003  1.5582
  2.8235  2.7073  2.7073  1.7983  1.8955  1.9990  1.9990  2.2016  2.2016  2.5410
  2.5410  2.3637  2.3637  2.2353  2.2353  2.5180  2.4562  2.4201  2.3452

  free energy =  -0.653048349262E+02  energy without entropy=  -0.653080898999E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1568: real time    0.1568
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8138: real time    0.8143
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0549
    MIXING:  cpu time    0.0276: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.0549: real time    1.0557

 eigenvalue-minimisations  :   250
 total energy-change (2. order) :-0.5697168E-03  (-0.5144312E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6113524 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8649
  3.7598  3.3326  0.7504  0.7504  0.8615  0.8615  0.7739  1.3814  1.3814  0.9618
  0.9618  1.1350  1.1350  1.0922  1.0922  3.1003  1.2926  1.4761  1.7460  2.6762
  2.6762  2.6592  2.2418  2.2418  2.3656  2.3656  2.2199  2.2199  2.5166  2.4640
  2.2395  2.2395  2.2928  1.9713  2.0363

  free energy =  -0.653054046430E+02  energy without entropy=  -0.653086525489E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1603
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8293: real time    0.8295
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0536: real time    0.0536
    MIXING:  cpu time    0.0246: real time    0.0246
    --------------------------------------------
      LOOP:  cpu time    1.0693: real time    1.0701

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.3528780E-04  (-0.1441912E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6113506 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8514
  3.7821  0.8393  0.8393  3.3331  3.2624  0.7918  0.7918  1.5271  1.5271  0.8975
  0.8975  0.8623  1.1256  1.1256  1.0026  1.0026  1.1796  1.1796  1.5176  1.7381
  2.1571  2.1571  2.3638  2.3638  2.7026  2.6555  2.6070  2.3529  2.3529  2.4704
  2.4704  2.2174  2.2174  2.3429  1.9769  2.0192

  free energy =  -0.653054399308E+02  energy without entropy=  -0.653086916019E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1601
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7934: real time    0.7935
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0305: real time    0.0305
    --------------------------------------------
      LOOP:  cpu time    1.0405: real time    1.0406

 eigenvalue-minimisations  :   242
 total energy-change (2. order) :-0.2283362E-04  (-0.7023378E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6113505 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8548
  3.8879  3.3946  3.2489  0.8266  0.8266  0.8722  0.8722  0.8961  0.8961  1.0529
  1.0529  0.8775  1.0203  1.0203  1.4891  1.4891  1.1454  1.1454  1.4140  1.7371
  2.0283  2.0283  2.7144  2.6458  2.5686  2.5686  2.2807  2.2807  1.9719  2.3224
  2.3224  2.2229  2.2229  2.4150  2.4150  2.1545  2.3019

  free energy =  -0.653054627644E+02  energy without entropy=  -0.653087223445E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1532: real time    0.1532
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5351: real time    0.5351
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0534: real time    0.0535
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    0.7719: real time    0.7719

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.8069901E-05  (-0.1156757E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6113486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8564
  3.9275  3.4052  3.2720  0.7748  0.7748  0.8985  0.8985  1.6167  1.6167  0.7831
  1.0718  1.0718  0.9385  0.9385  0.9985  1.0975  1.0975  1.0978  1.3472  1.4419
  2.0864  2.0864  1.7572  2.6908  2.6908  2.6790  2.4173  2.4173  2.2943  2.2943
  2.1879  2.1879  2.4918  2.4918  2.4334  2.3261  1.9706  1.9706

  free energy =  -0.653054708343E+02  energy without entropy=  -0.653087347725E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1615: real time    0.1615
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6237: real time    0.6241
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7871: real time    0.7876

 eigenvalue-minimisations  :   154
 total energy-change (2. order) : 0.7800777E-06  (-0.8215301E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6113486 magnetization 

  free energy =  -0.653054700542E+02  energy without entropy=  -0.653087343025E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0526: real time    0.0526
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1638: real time    0.1639
    STRESS:  cpu time    0.4459: real time    0.4460
    FORCOR:  cpu time    0.1631: real time    0.1631
    FORHAR:  cpu time    0.0433: real time    0.0433
    MIXING:  cpu time    0.0282: real time    0.0282
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54086

 E6    (eV) :    -0.3722
 E8    (eV) :    -0.1687
 % E8        : 31.19
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.26744  4763.83984 -5630.36759   145.85180    -4.73165     8.01241
  Hartree  4721.60833  4724.69516 -4580.09204    61.19650    -2.81462     3.68895
  E(xc)    -113.41526  -113.51456  -117.61163     0.56224    -0.01502     0.01957
  Local   -9826.35070 -9833.08976  9811.80616  -195.03810     7.62694   -11.15515
  n-local   -17.00858   -17.99057   -19.91087     0.91547    -0.04915     0.00314
  augment    -2.26445    -2.26920    -2.13900    -0.05304    -0.00092    -0.00256
  Kinetic   440.40900   444.76023   528.76498   -16.45379     0.26129    -0.67139
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.35191    -0.35789    -0.00131    -0.00815    -0.00459     0.00263
  -------------------------------------------------------------------------------------
  Total     -28.72377   -24.54438    -0.16894    -3.02706     0.27228    -0.10241
  in kB     -82.12845   -70.17852    -0.48304    -8.65511     0.77853    -0.29281
  external pressure =      -50.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =    -48.93 kB
  Total+kin.   -80.055     -66.465      -0.277      -7.476       0.381      -0.515


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.84633357 eV

  energy  without entropy=      -65.84959781  energy(sigma->0) =      -65.84714963
  enthalpy is  TOTEN    =       -65.84629859 eV   P V=        0.00003497

 d Force = 0.5167312E-01[ 0.226E-01, 0.808E-01]  d Energy = 0.5172115E-01-0.480E-04
 d Force =-0.6217189E+00[-0.789E+00,-0.455E+00]  d Ewald  =-0.6219317E+00 0.213E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1549: real time    0.1549


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -65.846299  see above
  kinetic energy EKIN   =         1.044511
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1010.08 K)
  nose potential ES     =         0.588584
  nose kinetic   EPS    =         2.432073
  ---------------------------------------------------
  total energy   ETOTAL =       -61.781130 eV

  maximum distance moved by ions :      0.49E-02

    WAVPRE:  cpu time    0.0387: real time    0.0387
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time    7.7300: real time    7.7328


--------------------------------------- Iteration    205(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1571
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6739: real time    0.6740
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8979: real time    0.8981

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.6796338E-01  (-0.3869602E+00)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6108930 magnetization 

  free energy =  -0.653734342138E+02  energy without entropy=  -0.653752803104E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1543: real time    0.1543
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7372: real time    0.7372
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0530: real time    0.0530
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    0.9746: real time    0.9747

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1916719E-02  (-0.7229253E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6112482 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8771
  3.8235  3.1895  0.6695  0.6695  1.2822  1.2822  0.9225  0.9225  0.8348  0.8887
  0.8887  1.1223  1.1223  1.2462  1.2462  2.9123  2.3489  2.3489  2.7514  2.7514
  2.4825  2.4825  2.4614  2.4614  2.4876  2.4876  1.6458  1.8269  1.8269  1.8940
  1.8940  1.9210  2.1400  2.1400  2.3241

  free energy =  -0.653753509328E+02  energy without entropy=  -0.653771873181E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8118: real time    0.8118
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0253: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    1.0517: real time    1.0517

 eigenvalue-minimisations  :   250
 total energy-change (2. order) :-0.5219856E-03  (-0.5929476E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6113421 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8583
  3.8627  0.6784  0.6784  1.2699  1.2699  0.9753  0.9753  0.9290  0.9290  0.8561
  0.8832  0.8832  1.1487  1.1487  3.1892  1.4619  2.3379  2.3379  2.8537  2.8537
  1.5829  1.7354  1.8979  1.8979  2.7307  1.8669  2.5393  2.5393  2.5420  2.4223
  2.4223  2.4566  2.1666  2.1666  2.0865  2.3243

  free energy =  -0.653758729183E+02  energy without entropy=  -0.653777049674E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1619
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7764: real time    0.7764
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    1.0200: real time    1.0201

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.1155456E-03  (-0.1560679E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6113495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8566
  3.8900  0.6598  0.6598  1.4047  1.4047  0.7348  0.9263  0.9263  0.8670  0.8670
  0.9099  1.1176  1.1176  3.2034  1.2381  1.2381  1.6334  1.6334  2.4075  2.4075
  2.8563  2.8563  1.6604  1.8776  1.8776  1.9019  2.7200  2.5632  2.5632  2.0537
  2.1644  2.1644  2.5410  2.4417  2.4417  2.4384  2.3251

  free energy =  -0.653759884640E+02  energy without entropy=  -0.653778222506E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1559: real time    0.1559
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8363: real time    0.8363
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.0760: real time    1.0760

 eigenvalue-minimisations  :   260
 total energy-change (2. order) :-0.1309042E-04  (-0.1049837E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6113432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8540
  3.9012  3.2682  0.6458  0.6458  1.3931  1.3931  0.9082  0.9082  0.8175  0.8175
  0.8393  1.0938  1.0938  0.9412  1.0952  1.0952  1.5330  1.5330  1.7780  1.7780
  2.8201  2.8201  2.3620  2.3620  2.7585  2.6775  2.5145  2.5145  2.5586  2.1950
  2.1950  2.4285  2.3625  2.3148  2.3148  2.0734  1.9360  1.7630

  free energy =  -0.653760015544E+02  energy without entropy=  -0.653778366071E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1533: real time    0.1533
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5717: real time    0.5718
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.8108: real time    0.8110

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.9896302E-05  (-0.1201391E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6113431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8409
  3.8902  3.2700  0.6313  0.6313  1.4308  1.4308  0.8840  0.8840  0.8281  0.8281
  0.8304  0.9489  0.9489  1.1278  1.1278  1.3056  1.3056  1.2052  1.6555  1.6555
  1.8261  1.8261  2.8300  2.7636  2.7636  2.3351  2.3351  2.4082  2.4082  2.6125
  2.5553  2.5031  2.4185  2.4185  2.2749  2.2749  2.1683  2.1683  2.0861

  free energy =  -0.653760114507E+02  energy without entropy=  -0.653778463767E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1553: real time    0.1553
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5908: real time    0.5910
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7482: real time    0.7484

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.5028546E-06  (-0.3162632E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6113431 magnetization 

  free energy =  -0.653760119536E+02  energy without entropy=  -0.653778469061E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0528: real time    0.0528
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1642: real time    0.1642
    STRESS:  cpu time    0.4424: real time    0.4425
    FORCOR:  cpu time    0.1669: real time    0.1669
    FORHAR:  cpu time    0.0428: real time    0.0428
    MIXING:  cpu time    0.0269: real time    0.0269
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.54034

 E6    (eV) :    -0.3719
 E8    (eV) :    -0.1685
 % E8        : 31.18
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4765.73066  4758.35162 -5630.44355   141.53959    -4.30880     7.57372
  Hartree  4723.27226  4723.70095 -4579.80696    60.17824    -2.57593     3.35420
  E(xc)    -113.38987  -113.52639  -117.60813     0.55128    -0.01372     0.01850
  Local   -9833.92304 -9827.44328  9811.69831  -190.23832     6.96083   -10.34229
  n-local   -16.96864   -18.10921   -19.91795     0.91884    -0.04582    -0.00477
  augment    -2.26561    -2.26207    -2.13950    -0.05059    -0.00079    -0.00290
  Kinetic   439.14680   445.93374   528.66886   -16.02260     0.22701    -0.66374
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.36049    -0.34313    -0.00131    -0.00194    -0.00450     0.00218
  -------------------------------------------------------------------------------------
  Total     -29.37556   -24.31543    -0.16787    -3.12551     0.23829    -0.06510
  in kB     -83.99208   -69.52389    -0.47997    -8.93660     0.68133    -0.18613
  external pressure =      -51.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =    -49.31 kB
  Total+kin.   -82.106     -65.542      -0.283      -7.403       0.197      -0.374


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.91634818 eV

  energy  without entropy=      -65.91818313  energy(sigma->0) =      -65.91680691
  enthalpy is  TOTEN    =       -65.91631320 eV   P V=        0.00003497

 d Force = 0.7017498E-01[ 0.394E-01, 0.101E+00]  d Energy = 0.7001461E-01 0.160E-03
 d Force =-0.8984428E+00[-0.108E+01,-0.713E+00]  d Ewald  =-0.8990336E+00 0.591E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1578


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -65.916313  see above
  kinetic energy EKIN   =         1.064028
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1028.95 K)
  nose potential ES     =         0.603205
  nose kinetic   EPS    =         2.467439
  ---------------------------------------------------
  total energy   ETOTAL =       -61.781642 eV

  maximum distance moved by ions :      0.45E-02

    WAVPRE:  cpu time    0.0355: real time    0.0355
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time    7.7259: real time    7.7266


--------------------------------------- Iteration    206(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1609: real time    0.1609
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6886: real time    0.6887
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.9125: real time    0.9125

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.7503004E-01  (-0.4042558E+00)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6107478 magnetization 

  free energy =  -0.654510414892E+02  energy without entropy=  -0.654530880865E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1557: real time    0.1557
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7587: real time    0.7587
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0529: real time    0.0529
    MIXING:  cpu time    0.0247: real time    0.0247
    --------------------------------------------
      LOOP:  cpu time    0.9941: real time    0.9941

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.2408707E-02  (-0.7727755E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6111886 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8340
  3.7610  0.5969  0.5969  0.6972  0.9717  0.9717  1.5979  1.5979  0.8740  0.9633
  0.9633  1.0403  1.0403  1.3257  1.3257  1.3851  1.5913  2.9349  1.7015  1.9741
  1.9741  2.7162  2.7162  1.9303  2.3365  2.3365  2.6790  2.5891  2.5127  2.5127
  2.4073  2.4073  2.2018  2.2018  2.2953  2.2953

  free energy =  -0.654534501959E+02  energy without entropy=  -0.654554894748E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1631: real time    0.1631
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7751: real time    0.7752
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    1.0204: real time    1.0206

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.5756146E-03  (-0.5388674E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6113069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8128
  3.7714  0.5855  0.5855  0.9454  0.9454  0.7522  0.7522  1.6261  1.6261  0.9263
  0.9263  1.0300  1.0300  1.2095  1.2095  1.3626  1.3626  2.9758  1.5225  2.7122
  2.7122  1.6971  2.6949  2.5975  2.5075  2.5075  2.3453  2.3453  2.3993  2.3993
  2.1097  2.1097  2.3077  2.3077  2.3091  1.9338  1.9338

  free energy =  -0.654540258106E+02  energy without entropy=  -0.654560664649E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1644: real time    0.1644
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8030: real time    0.8030
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.0516: real time    1.0517

 eigenvalue-minimisations  :   246
 total energy-change (2. order) :-0.6816794E-04  (-0.1761524E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6113258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7991
  3.8926  1.0142  1.0142  0.5944  0.5944  3.0587  0.6845  0.9880  0.9880  0.8515
  0.8515  1.6007  1.6007  0.8945  1.0267  1.2377  1.2377  1.4002  1.4002  1.4818
  2.6423  2.6423  1.7128  2.6573  2.6203  2.6203  2.5870  2.3341  2.3341  2.4221
  2.4221  2.0979  2.0979  1.9096  1.9096  2.3122  2.3122  2.3193

  free energy =  -0.654540939785E+02  energy without entropy=  -0.654561364855E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1618
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7448: real time    0.7448
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.9963: real time    0.9963

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.1181889E-04  (-0.4231615E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6113282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8118
  3.8999  0.5730  0.5730  3.0825  0.9033  0.9033  1.5982  1.5982  0.7966  0.7966
  1.0901  1.0901  0.8864  0.9602  1.0726  1.2034  1.2034  1.4305  1.4305  1.3495
  1.4870  2.6605  2.6605  2.7667  2.6169  2.6169  2.3401  2.3401  2.6078  2.4286
  2.4286  2.4930  2.0188  2.0188  1.9657  1.9657  2.3080  2.2683  2.2256

  free energy =  -0.654541057974E+02  energy without entropy=  -0.654561475354E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1598
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5543: real time    0.5543
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.7981: real time    0.7981

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.3094071E-05  (-0.1217744E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6113275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8478
  3.5496  0.6329  0.6329  0.9497  0.9497  1.5604  1.5604  0.8536  0.8536  1.0429
  1.0429  0.9504  1.0146  1.2578  1.3502  1.6141  1.6141  2.8940  2.7783  2.7783
  2.6207  2.6207  1.9849  1.9849  1.9241  2.3075  2.3075  2.4907  2.4907  2.2837
  2.2837  2.1631  2.5276  2.4261  2.3751

  free energy =  -0.654541088915E+02  energy without entropy=  -0.654561506650E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5427: real time    0.5503
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0285: real time    0.0285
    --------------------------------------------
      LOOP:  cpu time    0.7864: real time    0.7941

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.5632844E-05  (-0.5555402E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6113271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8331
  3.5072  0.6672  0.6672  1.2801  1.2801  0.8088  0.8088  0.8347  0.8347  0.9639
  0.9639  1.2190  1.2190  1.2177  1.3927  1.5504  1.5504  1.8663  1.8663  2.9245
  2.8815  2.0265  2.0265  2.2972  2.2972  2.6261  2.6261  2.6949  2.1760  2.2987
  2.2987  2.3877  2.3877  2.5487  2.5487  2.4450

  free energy =  -0.654541145243E+02  energy without entropy=  -0.654561561913E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1605
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5647: real time    0.5648
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0539: real time    0.0540
    MIXING:  cpu time    0.0266: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time    0.8079: real time    0.8079

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1921302E-05  (-0.1347917E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6113268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8413
  3.7008  0.6332  0.6332  1.3087  1.3087  1.1251  1.1251  0.8269  0.8269  0.8083
  0.8083  0.9713  0.9713  3.0289  1.2984  1.3247  1.5970  1.5970  1.5645  2.8158
  1.9463  1.9463  1.9216  2.3324  2.3324  2.6323  2.6323  2.6459  2.6459  2.1250
  2.2647  2.2647  2.3694  2.3694  2.5040  2.5040  2.4183

  free energy =  -0.654541164456E+02  energy without entropy=  -0.654561580361E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1621: real time    0.1621
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5376: real time    0.5377
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0284: real time    0.0284
    --------------------------------------------
      LOOP:  cpu time    0.7846: real time    0.7847

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1766854E-05  (-0.8997383E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6113265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8452
  3.7754  0.6370  0.6370  1.0983  1.0983  1.4121  1.4121  0.8930  0.8930  0.8526
  0.8526  0.8746  0.9666  0.9666  1.1772  3.0355  1.5279  1.5279  1.5211  1.8626
  1.8908  2.0087  2.0087  2.3351  2.3351  2.7887  2.7430  2.7430  2.6187  2.6187
  2.1763  2.2717  2.2717  2.5612  2.3648  2.5216  2.4198  2.4198

  free energy =  -0.654541182125E+02  energy without entropy=  -0.654561597792E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5478: real time    0.5480
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.7915: real time    0.7917

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1563797E-05  (-0.6301420E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6113262 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8539
  3.9635  0.6496  0.6496  1.1760  1.1760  0.9519  0.9519  0.8311  0.8311  0.8585
  0.9210  0.9210  1.1575  1.1575  1.3665  1.3665  1.5260  1.5260  3.0562  1.8958
  1.8958  1.8809  1.8809  2.3369  2.3369  2.7892  2.7892  2.7770  2.6159  2.6159
  2.1767  2.2349  2.2349  2.5689  2.4146  2.4146  2.4902  2.4902  2.4265

  free energy =  -0.654541197763E+02  energy without entropy=  -0.654561613561E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5457: real time    0.5457
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7066: real time    0.7066

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.9744444E-06  (-0.3352535E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6113262 magnetization 

  free energy =  -0.654541207507E+02  energy without entropy=  -0.654561623291E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0543: real time    0.0543
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1643: real time    0.1643
    STRESS:  cpu time    0.4454: real time    0.4454
    FORCOR:  cpu time    0.1626: real time    0.1626
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0292: real time    0.0292
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53953

 E6    (eV) :    -0.3713
 E8    (eV) :    -0.1682
 % E8        : 31.17
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4772.44826  4752.92118 -5630.50125   137.36488    -3.85484     7.09297
  Hartree  4724.79662  4722.99721 -4579.39064    59.31979    -2.32704     3.01102
  E(xc)    -113.36644  -113.54150  -117.60684     0.53888    -0.01232     0.01731
  Local   -9841.48885 -9822.31356  9811.45102  -185.70142     6.25826    -9.48855
  n-local   -16.93759   -18.23343   -19.91256     0.91260    -0.04264    -0.01253
  augment    -2.26744    -2.25315    -2.14043    -0.04883    -0.00068    -0.00317
  Kinetic   437.84336   447.19975   528.55259   -15.48750     0.19299    -0.64505
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.36338    -0.32483    -0.00131     0.00498    -0.00442     0.00176
  -------------------------------------------------------------------------------------
  Total     -29.95312   -24.16597    -0.16706    -3.09662     0.20931    -0.02624
  in kB     -85.64345   -69.09657    -0.47766    -8.85401     0.59848    -0.07504
  external pressure =      -51.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =    -49.67 kB
  Total+kin.   -83.940     -64.784      -0.290      -7.154       0.044      -0.219


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.99364888 eV

  energy  without entropy=      -65.99569046  energy(sigma->0) =      -65.99415927
  enthalpy is  TOTEN    =       -65.99361390 eV   P V=        0.00003497

 d Force = 0.7750384E-01[ 0.453E-01, 0.110E+00]  d Energy = 0.7730070E-01 0.203E-03
 d Force =-0.1228455E+01[-0.143E+01,-0.103E+01]  d Ewald  =-0.1229458E+01 0.100E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1609: real time    0.1609


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -65.993614  see above
  kinetic energy EKIN   =         1.089449
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1053.54 K)
  nose potential ES     =         0.617933
  nose kinetic   EPS    =         2.504215
  ---------------------------------------------------
  total energy   ETOTAL =       -61.782017 eV

  maximum distance moved by ions :      0.45E-02

    WAVPRE:  cpu time    0.0363: real time    0.0363
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time   10.8034: real time   10.8116


--------------------------------------- Iteration    207(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6274: real time    0.6275
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    0.8534: real time    0.8534

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.7245089E-01  (-0.4199864E+00)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6106424 magnetization 

  free energy =  -0.655265706708E+02  energy without entropy=  -0.655289983032E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1641: real time    0.1642
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.9311: real time    0.9312
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    1.1776: real time    1.1776

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.2973687E-02  (-0.8076092E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6112533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8535
  3.7628  0.5425  0.5425  1.0245  1.0245  0.7927  0.9143  0.9143  0.9426  1.0652
  1.0652  1.1981  1.1981  1.4569  1.4569  3.0755  3.0755  1.4710  1.8374  1.8374
  2.4032  2.4032  1.8791  1.9203  1.9203  2.2278  2.2278  2.6236  2.6236  2.6530
  2.4304  2.4304  2.5545  2.4954  2.4954  2.2392

  free energy =  -0.655295443580E+02  energy without entropy=  -0.655319802312E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1598
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.7945: real time    0.7945
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0534: real time    0.0534
    MIXING:  cpu time    0.0270: real time    0.0270
    --------------------------------------------
      LOOP:  cpu time    1.0372: real time    1.0372

 eigenvalue-minimisations  :   242
 total energy-change (2. order) :-0.4985682E-03  (-0.5436195E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6113984 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8304
  3.8596  0.5751  0.5751  0.6924  0.6924  1.0235  1.0235  0.8866  0.8866  1.2142
  1.2142  0.9820  1.0663  1.0663  1.4408  1.4408  3.0793  3.0531  1.4794  1.9166
  1.9166  2.4031  2.4031  1.8910  1.8910  2.2253  2.2253  2.1612  2.1612  2.6210
  2.6210  2.6537  2.5536  2.4860  2.4860  2.4290  2.4290

  free energy =  -0.655300429262E+02  energy without entropy=  -0.655324854279E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1646: real time    0.1646
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.8025: real time    0.8035
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    1.0535: real time    1.0546

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.7019590E-04  (-0.1934986E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6114260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8114
  3.8802  3.2857  0.6943  0.6943  0.6217  0.6217  0.6475  1.1415  1.1415  0.9320
  0.9320  0.8823  1.1606  1.1606  1.1271  1.1271  1.4426  1.4426  1.4716  2.9072
  2.3766  2.3766  1.9803  1.9803  1.8899  1.8899  2.1224  2.1224  2.6130  2.6130
  2.6541  2.2658  2.2658  2.4288  2.4288  2.5415  2.4849  2.4849

  free energy =  -0.655301131221E+02  energy without entropy=  -0.655325553366E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6997: real time    0.6997
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0297: real time    0.0297
    --------------------------------------------
      LOOP:  cpu time    0.9460: real time    0.9460

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.1729967E-05  (-0.5137942E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6114274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8287
  4.0082  3.3989  0.5538  0.5538  1.1885  1.1885  1.0373  1.0373  0.7579  0.7579
  0.8592  0.8592  0.8637  0.8970  1.3880  1.3880  1.2478  1.2478  1.4687  1.7028
  1.8598  1.8598  2.4635  2.4635  2.8536  2.7779  1.9118  2.6301  2.6301  2.2524
  2.2524  2.3952  2.3952  2.5245  2.5245  2.4499  2.2438  2.2438  2.1820

  free energy =  -0.655301148521E+02  energy without entropy=  -0.655325563233E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6467: real time    0.6467
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0284: real time    0.0284
    --------------------------------------------
      LOOP:  cpu time    0.8915: real time    0.8915

 eigenvalue-minimisations  :   186
 total energy-change (2. order) : 0.2530643E-05  (-0.3279114E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6114242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8623
  0.4084  0.8601  0.8601  0.7927  0.7927  0.7865  1.1801  1.1801  1.5419  1.5419
  1.1586  1.1586  1.1367  3.2805  3.2005  1.7950  1.7950  2.9193  1.6549  1.7212
  1.8971  1.8971  2.7490  2.4561  2.4561  2.1829  2.1829  2.2890  2.2890  2.5048
  2.5048  2.5630  2.5630  2.5136  2.3662

  free energy =  -0.655301123214E+02  energy without entropy=  -0.655325531076E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1563: real time    0.1563
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5200: real time    0.5200
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0254: real time    0.0254
    --------------------------------------------
      LOOP:  cpu time    0.7604: real time    0.7604

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.5535387E-05  (-0.5581473E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6114242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8610
  3.3341  3.1845  0.6288  0.6625  0.7050  0.7291  0.9237  0.9237  1.1769  1.1769
  1.5961  1.5961  1.0673  1.0673  1.1369  1.5070  1.5070  2.9262  1.7325  1.8301
  1.8301  2.3627  2.3627  1.8955  2.1693  2.1693  2.2440  2.2440  2.7143  2.4082
  2.4082  2.5773  2.5773  2.5618  2.5618  2.4992

  free energy =  -0.655301178568E+02  energy without entropy=  -0.655325590259E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1645: real time    0.1645
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5656: real time    0.5656
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.8173: real time    0.8173

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.4967889E-05  (-0.1999834E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6114243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8618
  3.4198  0.6664  0.6664  0.6349  0.8953  0.8953  0.7773  1.1655  1.1655  1.6009
  1.6009  1.0806  1.1907  1.1907  1.1890  3.0870  3.0870  1.6391  1.6391  1.6400
  1.8648  1.8648  1.9258  2.7413  2.1724  2.1724  2.4683  2.4683  2.2394  2.2394
  2.5718  2.5718  2.5342  2.5342  2.4639  2.4118  2.4118

  free energy =  -0.655301228247E+02  energy without entropy=  -0.655325640428E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5322: real time    0.5322
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0553: real time    0.0554
    MIXING:  cpu time    0.0284: real time    0.0284
    --------------------------------------------
      LOOP:  cpu time    0.7777: real time    0.7777

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.3950423E-05  (-0.8909934E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6114246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8703
  3.4720  0.6183  0.6841  0.6841  0.9733  0.9733  1.1674  1.1674  0.8579  0.9638
  0.9638  1.6647  1.6647  1.0394  1.1529  3.1052  3.1052  1.6412  1.6412  1.6421
  1.7192  1.7192  1.8309  2.4858  2.4858  2.7211  2.7211  2.1709  2.1709  2.2226
  2.2226  2.5632  2.5632  2.5262  2.5262  2.3925  2.3925  2.4570

  free energy =  -0.655301267751E+02  energy without entropy=  -0.655325678435E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5622: real time    0.5622
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0655: real time    0.0655
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    0.8165: real time    0.8165

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.3158515E-05  (-0.5131370E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6114246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8842
  4.0943  3.5633  0.5389  0.7363  0.7363  0.9825  0.9825  0.8092  0.8714  0.8714
  1.1777  1.1777  0.9950  1.1313  1.6249  1.6249  1.4079  1.4079  1.7550  1.7550
  1.7638  1.7638  2.9333  1.8838  2.7908  2.2238  2.2238  2.1798  2.2604  2.2604
  2.5794  2.5794  2.6522  2.6522  2.4688  2.4688  2.5341  2.5341  2.4894

  free energy =  -0.655301299336E+02  energy without entropy=  -0.655325709115E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5118: real time    0.5118
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6731: real time    0.6731

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.8484194E-06  (-0.1967713E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6114246 magnetization 

  free energy =  -0.655301307820E+02  energy without entropy=  -0.655325717902E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0562: real time    0.0562
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1648: real time    0.1648
    STRESS:  cpu time    0.4760: real time    0.4763
    FORCOR:  cpu time    0.1620: real time    0.1620
    FORHAR:  cpu time    0.0453: real time    0.0453
    MIXING:  cpu time    0.0303: real time    0.0303
    OFIELD:  cpu time    0.0001: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53847

 E6    (eV) :    -0.3707
 E8    (eV) :    -0.1678
 % E8        : 31.16
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4779.00280  4748.01758 -5630.54620   133.31908    -3.35430     6.54183
  Hartree  4726.16297  4722.65050 -4578.85248    58.63193    -2.06545     2.65610
  E(xc)    -113.35028  -113.56285  -117.61182     0.52524    -0.01081     0.01593
  Local   -9848.70667 -9818.08639  9811.05848  -181.46004     5.50472    -8.56892
  n-local   -16.92210   -18.36276   -19.90254     0.89702    -0.04032    -0.01926
  augment    -2.26980    -2.24403    -2.14212    -0.04741    -0.00065    -0.00333
  Kinetic   436.59446   448.53219   528.44791   -14.88469     0.16049    -0.61432
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.36150    -0.30320    -0.00131     0.01302    -0.00430     0.00134
  -------------------------------------------------------------------------------------
  Total     -30.46777   -23.97661    -0.16773    -3.00584     0.18938     0.00937
  in kB     -87.11499   -68.55512    -0.47957    -8.59445     0.54149     0.02678
  external pressure =      -52.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =    -49.93 kB
  Total+kin.   -85.550     -63.952      -0.302      -6.888      -0.062      -0.069


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.06860163 eV

  energy  without entropy=      -66.07104264  energy(sigma->0) =      -66.06921188
  enthalpy is  TOTEN    =       -66.06856666 eV   P V=        0.00003497

 d Force = 0.7527761E-01[ 0.427E-01, 0.108E+00]  d Energy = 0.7495275E-01 0.325E-03
 d Force =-0.1604585E+01[-0.182E+01,-0.139E+01]  d Ewald  =-0.1605965E+01 0.138E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1616


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.068567  see above
  kinetic energy EKIN   =         1.111344
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1074.71 K)
  nose potential ES     =         0.632772
  nose kinetic   EPS    =         2.542447
  ---------------------------------------------------
  total energy   ETOTAL =       -61.782004 eV

  maximum distance moved by ions :      0.47E-02

    WAVPRE:  cpu time    0.0473: real time    0.0474
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0381: real time    0.0381
     LOOP+:  cpu time   11.0061: real time   11.0077


--------------------------------------- Iteration    208(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1625: real time    0.1626
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6132: real time    0.6139
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0534: real time    0.0536
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.8378: real time    0.8388

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.6518226E-01  (-0.4310846E+00)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6108930 magnetization 

  free energy =  -0.655953121948E+02  energy without entropy=  -0.655978762422E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7506: real time    0.7523
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    0.9910: real time    0.9937

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.3313395E-02  (-0.8270393E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6115716 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9227
  4.5320  0.6090  0.6090  0.7670  0.7670  0.8469  0.9799  0.9799  1.1319  1.1319
  1.0192  1.5714  1.5714  3.1759  1.5463  1.5463  1.6568  1.6568  2.9536  1.9700
  1.9700  2.0635  2.0635  2.1422  2.1422  2.3805  2.3805  2.5922  2.5922  2.6741
  2.6741  2.5258  2.5258  2.5294  2.4688  2.4688

  free energy =  -0.655986255893E+02  energy without entropy=  -0.656012097680E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7986: real time    0.7991
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0567: real time    0.0567
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    1.0417: real time    1.0422

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.5259397E-03  (-0.5058198E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6117007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9031
  4.5400  3.1902  0.6740  0.6740  0.8343  0.8343  0.6734  1.5441  1.5441  0.8497
  0.9797  0.9797  1.1098  1.1098  1.1007  2.9446  1.7019  1.7019  1.5494  1.7346
  1.9231  1.9231  2.1544  2.1544  2.0629  2.0629  2.3832  2.3832  2.6301  2.6301
  2.6591  2.6591  2.5316  2.5316  2.5193  2.4678  2.4678

  free energy =  -0.655991515290E+02  energy without entropy=  -0.656017362409E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1649: real time    0.1649
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8362: real time    0.8365
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0534: real time    0.0534
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.0843: real time    1.0846

 eigenvalue-minimisations  :   266
 total energy-change (2. order) :-0.5307795E-04  (-0.1815441E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6117319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8955
  4.6661  0.5537  0.5537  0.9376  0.9376  0.8575  0.8575  0.8423  1.2296  1.2296
  0.9701  1.0836  1.0836  1.5313  1.5313  3.2008  1.5437  1.7043  1.7043  2.8839
  1.9072  1.9072  1.8733  2.7037  2.7037  2.0724  2.0724  2.1811  2.1811  2.3848
  2.3848  2.6050  2.6050  2.4070  2.5657  2.5657  2.5135  2.4936

  free energy =  -0.655992046069E+02  energy without entropy=  -0.656017889371E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1592
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7398: real time    0.7422
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9009: real time    0.9034

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.4667650E-06  (-0.3282414E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6117319 magnetization 

  free energy =  -0.655992050737E+02  energy without entropy=  -0.656017891139E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0562: real time    0.0562
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1622: real time    0.1622
    STRESS:  cpu time    0.4404: real time    0.4404
    FORCOR:  cpu time    0.1655: real time    0.1655
    FORHAR:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0307: real time    0.0307
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53720

 E6    (eV) :    -0.3698
 E8    (eV) :    -0.1674
 % E8        : 31.15
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4784.96998  4744.08976 -5630.58426   129.37056    -2.80341     5.90033
  Hartree  4727.34965  4722.71857 -4578.20450    58.12035    -1.78965     2.28702
  E(xc)    -113.34551  -113.59216  -117.62592     0.51049    -0.00918     0.01435
  Local   -9855.22357 -9815.13733  9810.52366  -177.51437     4.69559    -7.56494
  n-local   -16.92676   -18.49770   -19.89447     0.87519    -0.03895    -0.02426
  augment    -2.27278    -2.23735    -2.14490    -0.04618    -0.00076    -0.00336
  Kinetic   435.47214   449.90168   528.37972   -14.23155     0.12932    -0.57281
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.35569    -0.27849    -0.00131     0.02245    -0.00413     0.00090
  -------------------------------------------------------------------------------------
  Total     -30.95018   -23.65067    -0.16963    -2.89307     0.17884     0.03723
  in kB     -88.49432   -67.62319    -0.48502    -8.27201     0.51134     0.10645
  external pressure =      -52.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =    -50.05 kB
  Total+kin.   -86.991     -62.848      -0.318      -6.674      -0.120       0.057


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.13640053 eV

  energy  without entropy=      -66.13898457  energy(sigma->0) =      -66.13704654
  enthalpy is  TOTEN    =       -66.13636556 eV   P V=        0.00003497

 d Force = 0.6822109E-01[ 0.370E-01, 0.995E-01]  d Energy = 0.6779890E-01 0.422E-03
 d Force =-0.1999671E+01[-0.222E+01,-0.178E+01]  d Ewald  =-0.2001300E+01 0.163E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1578


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.136366  see above
  kinetic energy EKIN   =         1.125181
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1088.09 K)
  nose potential ES     =         0.647724
  nose kinetic   EPS    =         2.581826
  ---------------------------------------------------
  total energy   ETOTAL =       -61.781634 eV

  maximum distance moved by ions :      0.49E-02

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time    6.0171: real time    6.0241


--------------------------------------- Iteration    209(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1604
    SETDIJ:  cpu time    0.0021: real time    0.0020
     EDDAV:  cpu time    0.6269: real time    0.6269
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    0.8509: real time    0.8509

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.5833742E-01  (-0.4370211E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6114750 magnetization 

  free energy =  -0.656575420301E+02  energy without entropy=  -0.656597109941E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.7586: real time    0.7586
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    1.0029: real time    1.0029

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.3473406E-02  (-0.8209038E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6121638 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8895
  4.4683  0.5783  0.8041  0.8041  0.7856  0.9323  0.9323  0.9360  0.9360  1.5757
  1.5757  1.1703  1.3072  1.5245  1.5245  1.8126  1.8126  1.7617  1.7617  2.8974
  2.8974  1.9561  2.1446  2.1446  2.3114  2.3114  2.5796  2.5796  2.6212  2.2737
  2.5203  2.5203  2.4883  2.4883  2.3930

  free energy =  -0.656610154361E+02  energy without entropy=  -0.656632488485E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1624: real time    0.1626
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7615: real time    0.7617
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    1.0046: real time    1.0048

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.5230569E-03  (-0.4880869E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6122838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8693
  4.4681  0.7084  0.7084  0.5515  0.8268  0.8268  0.9934  0.9934  0.9836  0.9836
  1.6413  1.6413  1.1903  2.9045  2.9045  1.3543  1.4882  1.4882  1.7875  1.7875
  1.8629  1.8912  1.8912  2.6355  2.5742  2.5742  2.5158  2.5158  2.5209  2.3036
  2.3036  2.2029  2.2029  2.4489  2.3474  2.2723

  free energy =  -0.656615384930E+02  energy without entropy=  -0.656637702548E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1546: real time    0.1546
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7842: real time    0.7842
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    1.0209: real time    1.0209

 eigenvalue-minimisations  :   246
 total energy-change (2. order) :-0.2192106E-04  (-0.1646143E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6123167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8526
  4.6297  0.7675  0.7675  0.7020  0.7020  0.7310  0.7310  1.0609  1.0609  0.9631
  0.9631  1.7125  1.7125  3.0468  1.1892  1.3463  1.3463  1.4665  1.7691  1.7691
  2.8491  1.7228  2.7063  2.0282  2.0282  2.2843  2.2843  2.5280  2.5280  2.5505
  2.5505  2.4905  2.4505  2.3238  2.3238  2.2836  2.1752

  free energy =  -0.656615604141E+02  energy without entropy=  -0.656637918729E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6814: real time    0.6815
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8407: real time    0.8407

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.6307118E-06  (-0.2519053E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6123167 magnetization 

  free energy =  -0.656615610448E+02  energy without entropy=  -0.656637924028E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0537: real time    0.0537
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1667: real time    0.1667
    STRESS:  cpu time    0.4405: real time    0.4405
    FORCOR:  cpu time    0.1625: real time    0.1625
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0265: real time    0.0265
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53573

 E6    (eV) :    -0.3689
 E8    (eV) :    -0.1669
 % E8        : 31.15
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4789.97515  4741.50361 -5630.62084   125.48486    -2.20881     5.15946
  Hartree  4728.33722  4723.23386 -4577.46200    57.77846    -1.49976     1.90314
  E(xc)    -113.35414  -113.62933  -117.65041     0.49470    -0.00745     0.01254
  Local   -9860.72397 -9813.77035  9809.86096  -173.84256     3.83555    -6.46835
  n-local   -16.95483   -18.63937   -19.89449     0.85214    -0.03839    -0.02709
  augment    -2.27628    -2.23489    -2.14905    -0.04487    -0.00085    -0.00324
  Kinetic   434.53078   451.27033   528.36661   -13.54560     0.09913    -0.52244
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.34666    -0.25098    -0.00131     0.03333    -0.00387     0.00045
  -------------------------------------------------------------------------------------
  Total     -31.43039   -23.13475    -0.16818    -2.78954     0.17555     0.05448
  in kB     -89.86734   -66.14805    -0.48086    -7.97599     0.50194     0.15577
  external pressure =      -52.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =    -50.00 kB
  Total+kin.   -88.329     -61.346      -0.323      -6.559      -0.140       0.147


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.19729289 eV

  energy  without entropy=      -66.19952425  energy(sigma->0) =      -66.19785073
  enthalpy is  TOTEN    =       -66.19725792 eV   P V=        0.00003497

 d Force = 0.6129548E-01[ 0.325E-01, 0.901E-01]  d Energy = 0.6089236E-01 0.403E-03
 d Force =-0.2380748E+01[-0.259E+01,-0.217E+01]  d Ewald  =-0.2382448E+01 0.170E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1598


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.197258  see above
  kinetic energy EKIN   =         1.131360
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1094.07 K)
  nose potential ES     =         0.662792
  nose kinetic   EPS    =         2.621951
  ---------------------------------------------------
  total energy   ETOTAL =       -61.781154 eV

  maximum distance moved by ions :      0.50E-02

    WAVPRE:  cpu time    0.0371: real time    0.0371
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0378: real time    0.0378
     LOOP+:  cpu time    5.8670: real time    5.8673


--------------------------------------- Iteration    210(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1597: real time    0.1597
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6102: real time    0.6102
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0568: real time    0.0568
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8352: real time    0.8352

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.5451725E-01  (-0.4392857E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6123619 magnetization 

  free energy =  -0.657160776611E+02  energy without entropy=  -0.657173030227E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1628: real time    0.1628
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7517: real time    0.7517
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0574: real time    0.0574
    MIXING:  cpu time    0.0308: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time    1.0048: real time    1.0049

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.3416908E-02  (-0.8010745E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6130767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8411
  4.6522  0.6137  0.6137  0.5285  3.0977  0.7844  0.7844  1.6718  1.6718  1.0536
  1.0536  1.0038  1.0038  0.9238  0.9971  1.2746  1.2746  1.8816  1.8816  1.5149
  1.5914  1.5914  1.9516  1.9516  2.3733  2.3733  2.7406  2.7406  2.1044  2.1044
  2.1834  2.5347  2.5347  2.5436  2.5436  2.3738  2.3738  2.4182  2.4921

  free energy =  -0.657194945696E+02  energy without entropy=  -0.657207764411E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1564: real time    0.1564
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7495: real time    0.7495
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.9946: real time    0.9946

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.4877424E-03  (-0.4742318E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6131716 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8551
  3.8875  0.4123  0.6457  0.6457  0.8966  0.8966  1.1092  1.1092  0.8817  1.7795
  1.7795  1.0391  1.3742  1.3742  1.3153  1.6680  1.6680  3.0393  1.6398  2.0173
  2.0173  2.0027  2.5275  2.5275  2.6598  2.6598  2.2073  2.2073  2.4025  2.4025
  2.4905  2.4905  2.5366  2.2548  2.3629

  free energy =  -0.657199823120E+02  energy without entropy=  -0.657212625125E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8478: real time    0.8480
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    1.0928: real time    1.0931

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.1980757E-04  (-0.1565219E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6132025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8416
  3.9147  0.4205  0.6490  0.6490  3.0675  0.7948  0.7948  0.9439  0.9439  1.8647
  1.8647  1.0629  1.1599  1.1599  1.6664  1.6664  1.3877  1.3877  1.3725  1.6736
  1.9910  1.9910  2.1790  2.1790  2.0809  2.6579  2.6579  2.5167  2.5167  2.3882
  2.3882  2.5380  2.5380  2.4812  2.3834  2.3657

  free energy =  -0.657200021196E+02  energy without entropy=  -0.657212818137E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1601
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6454: real time    0.6454
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8076: real time    0.8076

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.3206806E-06  (-0.2157421E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6132025 magnetization 

  free energy =  -0.657200024403E+02  energy without entropy=  -0.657212823421E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1662: real time    0.1662
    STRESS:  cpu time    0.4394: real time    0.4395
    FORCOR:  cpu time    0.1616: real time    0.1616
    FORHAR:  cpu time    0.0422: real time    0.0422
    MIXING:  cpu time    0.0253: real time    0.0253
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53411

 E6    (eV) :    -0.3678
 E8    (eV) :    -0.1663
 % E8        : 31.14
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4793.73582  4740.50388 -5630.66022   121.63619    -1.58404     4.32190
  Hartree  4729.11321  4724.20588 -4576.64815    57.59716    -1.19718     1.50525
  E(xc)    -113.37714  -113.67367  -117.68534     0.47809    -0.00566     0.01051
  Local   -9864.96119 -9814.18644  9809.09460  -170.41839     2.93567    -5.28114
  n-local   -17.00822   -18.78890   -19.90697     0.83328    -0.03832    -0.02758
  augment    -2.27999    -2.23555    -2.15432    -0.04344    -0.00097    -0.00302
  Kinetic   433.81040   452.59085   528.41540   -12.84762     0.06966    -0.46510
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.33501    -0.22100    -0.00131     0.04548    -0.00350    -0.00002
  -------------------------------------------------------------------------------------
  Total     -31.91977   -22.42260    -0.16396    -2.71924     0.17566     0.06080
  in kB     -91.26661   -64.11182    -0.46879    -7.77499     0.50224     0.17383
  external pressure =      -51.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =    -49.78 kB
  Total+kin.   -89.609     -59.405      -0.319      -6.579      -0.136       0.196


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.25411323 eV

  energy  without entropy=      -66.25539313  energy(sigma->0) =      -66.25443321
  enthalpy is  TOTEN    =       -66.25407826 eV   P V=        0.00003497

 d Force = 0.5714552E-01[ 0.310E-01, 0.833E-01]  d Energy = 0.5682034E-01 0.325E-03
 d Force =-0.2719946E+01[-0.292E+01,-0.252E+01]  d Ewald  =-0.2721554E+01 0.161E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.254078  see above
  kinetic energy EKIN   =         1.132833
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1095.49 K)
  nose potential ES     =         0.677976
  nose kinetic   EPS    =         2.662519
  ---------------------------------------------------
  total energy   ETOTAL =       -61.780750 eV

  maximum distance moved by ions :      0.50E-02


 mean value of Nose-termostat <S>:     1.009 mean value of <T> :  1056.564
 mean temperature <T/S>/<1/S>  :  1055.219

    WAVPRE:  cpu time    0.0390: real time    0.0390
    FEWALD:  cpu time    0.0024: real time    0.0024
    ORTHCH:  cpu time    0.0508: real time    0.0508
     LOOP+:  cpu time    5.8972: real time    5.8975


--------------------------------------- Iteration    211(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1618
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6204: real time    0.6204
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8494: real time    0.8494

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.5344402E-01  (-0.4396277E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6135216 magnetization 

  free energy =  -0.657734461394E+02  energy without entropy=  -0.657766461164E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1586
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7334: real time    0.7334
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0560: real time    0.0561
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9776: real time    0.9776

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.3197589E-02  (-0.7695763E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6142547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8356
  3.9792  0.7006  0.7006  0.5124  0.6387  0.6387  0.7909  0.7909  0.9929  0.9929
  3.0565  1.9864  1.9864  1.1890  1.3781  1.3781  1.2984  1.6149  1.6149  1.5403
  1.7853  1.7853  2.6142  2.6142  2.0022  2.0022  2.2025  2.2025  2.2130  2.6703
  2.6703  2.3683  2.3683  2.4444  2.4444  2.4745  2.5552  2.5552

  free energy =  -0.657766437285E+02  energy without entropy=  -0.657793435569E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1834: real time    0.1834
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7670: real time    0.7670
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0287: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time    1.0404: real time    1.0405

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.5352961E-03  (-0.5053778E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6143380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8131
  3.9791  0.6216  0.6216  0.5122  0.6957  0.6957  0.7881  0.7881  0.7965  1.0182
  1.0182  3.0600  1.3037  1.3037  1.2760  1.2760  1.9665  1.9665  1.6049  1.6049
  1.6529  1.6529  1.8449  2.6197  2.6197  2.0963  2.0963  2.1602  2.2226  2.2226
  2.6744  2.6744  2.3334  2.4328  2.4328  2.4945  2.4945  2.5491  2.5389

  free energy =  -0.657771790246E+02  energy without entropy=  -0.657798754302E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1606
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7879: real time    0.7879
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0294: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time    1.0361: real time    1.0361

 eigenvalue-minimisations  :   250
 total energy-change (2. order) :-0.2443472E-04  (-0.1499811E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6143686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8042
  3.5940  0.6914  0.6914  1.0624  1.0624  0.7405  0.7405  0.7374  0.7374  0.9261
  1.0673  1.0673  1.2185  1.2851  1.4751  1.4751  2.1511  2.1511  2.9383  1.8906
  1.8906  2.0241  2.0241  2.3832  2.3832  2.6387  2.6387  2.6681  2.5887  2.1758
  2.4719  2.4719  2.4429  2.3217  2.3217

  free energy =  -0.657772034593E+02  energy without entropy=  -0.657798980701E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1737: real time    0.1737
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.7791: real time    0.7795
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0269: real time    0.0269
    --------------------------------------------
      LOOP:  cpu time    1.0381: real time    1.0385

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.2964909E-05  (-0.2748551E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6143700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8245
  3.6726  0.6800  0.6800  0.6914  0.6914  0.7618  0.7618  0.8740  0.8740  1.1187
  1.1187  1.5416  1.5416  1.1828  1.3244  1.3244  2.1612  2.1612  3.0127  1.9050
  1.9050  1.9235  2.1359  2.1359  2.4125  2.4125  2.1614  2.5983  2.5983  2.6752
  2.6268  2.3245  2.3245  2.4714  2.4714  2.4273

  free energy =  -0.657772004944E+02  energy without entropy=  -0.657798974380E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1652: real time    0.1652
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5757: real time    0.5757
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7430: real time    0.7430

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3874779E-06  (-0.7211783E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6143700 magnetization 

  free energy =  -0.657772008819E+02  energy without entropy=  -0.657798989803E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0563: real time    0.0563
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1632: real time    0.1632
    STRESS:  cpu time    0.4506: real time    0.4507
    FORCOR:  cpu time    0.1641: real time    0.1641
    FORHAR:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0258: real time    0.0257
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53237

 E6    (eV) :    -0.3666
 E8    (eV) :    -0.1657
 % E8        : 31.13
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4796.08482  4741.20021 -5630.70518   117.81181    -0.94543     3.40067
  Hartree  4729.64989  4725.60007 -4575.76937    57.57391    -0.88469     1.09607
  E(xc)    -113.41544  -113.72496  -117.73112     0.46096    -0.00382     0.00829
  Local   -9867.75723 -9816.44503  9808.23092  -167.23429     2.01014    -4.01506
  n-local   -17.08668   -18.94505   -19.93176     0.82270    -0.03869    -0.02577
  augment    -2.28405    -2.23941    -2.16072    -0.04184    -0.00106    -0.00274
  Kinetic   433.34467   453.79802   528.51327   -12.15600     0.04248    -0.40366
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.32122    -0.18900    -0.00131     0.05849    -0.00302    -0.00047
  -------------------------------------------------------------------------------------
  Total     -32.40288   -21.56280    -0.17291    -2.70426     0.17592     0.05732
  in kB     -92.64795   -61.65346    -0.49440    -7.73215     0.50300     0.16389
  external pressure =      -51.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =    -49.43 kB
  Total+kin.   -90.818     -57.114      -0.351      -6.778      -0.125       0.206


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.30956963 eV

  energy  without entropy=      -66.31226773  energy(sigma->0) =      -66.31024416
  enthalpy is  TOTEN    =       -66.30953466 eV   P V=        0.00003497

 d Force = 0.5562848E-01[ 0.315E-01, 0.798E-01]  d Energy = 0.5545640E-01 0.172E-03
 d Force =-0.2998969E+01[-0.319E+01,-0.281E+01]  d Ewald  =-0.3000363E+01 0.139E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1539: real time    0.1539


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.309535  see above
  kinetic energy EKIN   =         1.132303
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1094.98 K)
  nose potential ES     =         0.693277
  nose kinetic   EPS    =         2.703385
  ---------------------------------------------------
  total energy   ETOTAL =       -61.780569 eV

  maximum distance moved by ions :      0.49E-02

    WAVPRE:  cpu time    0.0357: real time    0.0357
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0369: real time    0.0369
     LOOP+:  cpu time    6.8338: real time    6.8345


--------------------------------------- Iteration    212(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6355: real time    0.6359
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8557: real time    0.8560

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.5238209E-01  (-0.4396560E+00)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6149353 magnetization 

  free energy =  -0.658295825894E+02  energy without entropy=  -0.658426289620E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1615: real time    0.1616
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7224: real time    0.7225
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0273: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    0.9677: real time    0.9677

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.3017551E-02  (-0.7495664E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6157086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7894
  3.6821  0.6083  0.6083  0.6604  0.6604  0.6157  0.8493  0.8493  0.8106  1.1613
  1.1613  0.9371  1.1644  1.1644  1.1816  1.3998  1.5475  1.5475  3.0276  2.1076
  2.1076  1.9476  1.9476  2.0194  2.0194  2.3125  2.3125  2.6933  2.6933  2.6344
  2.5701  2.5701  2.3138  2.3138  2.5246  2.4473  2.4125  2.4125

  free energy =  -0.658326001406E+02  energy without entropy=  -0.658456655330E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1549: real time    0.1550
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7991: real time    0.7992
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    1.0394: real time    1.0395

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.5124257E-03  (-0.4930277E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6157715 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7859
  3.7009  0.7348  0.7348  0.6445  0.6445  0.6473  0.6473  0.7926  1.1181  1.1181
  0.9709  0.9709  1.1590  1.1590  1.0433  1.4156  1.4156  1.2230  2.1565  2.1565
  3.0351  1.9395  1.9395  1.8683  1.8616  2.7450  2.7450  2.3289  2.3289  2.1816
  2.6424  2.5749  2.5749  2.3151  2.3151  2.5180  2.4096  2.4096  2.4623

  free energy =  -0.658331125663E+02  energy without entropy=  -0.658461768471E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1551: real time    0.1551
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8355: real time    0.8355
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.0754: real time    1.0754

 eigenvalue-minimisations  :   266
 total energy-change (2. order) :-0.7434069E-04  (-0.1625472E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6158039 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8135
  3.3943  0.6617  0.6617  0.7297  0.7297  0.6900  0.6900  0.6976  0.9426  0.9426
  1.1820  1.1820  1.7568  1.7568  3.0739  1.3621  1.6670  1.6670  2.0055  2.0055
  1.8268  1.9910  2.5148  2.5148  2.6242  2.6242  2.6279  2.6025  2.2684  2.2684
  2.3746  2.3746  2.4602  2.4117  2.1917

  free energy =  -0.658331869070E+02  energy without entropy=  -0.658462518502E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1571
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7845: real time    0.7853
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    1.0237: real time    1.0245

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.2434070E-04  (-0.4959164E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6158089 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8040
  0.6364  0.6364  3.3885  0.6496  0.6496  0.6681  0.8161  0.8161  0.8903  0.8903
  1.1361  1.1361  1.2007  1.7454  1.7454  3.0714  1.4560  1.6510  1.6510  1.8808
  2.1331  2.1331  2.1619  2.1619  2.1201  2.4447  2.4447  2.7166  2.6178  2.6178
  2.6350  2.2926  2.4165  2.4165  2.4162  2.4991

  free energy =  -0.658332112477E+02  energy without entropy=  -0.658462759563E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1696: real time    0.1696
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5404: real time    0.5404
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    0.7929: real time    0.7930

 eigenvalue-minimisations  :   142
 total energy-change (2. order) : 0.5299206E-05  (-0.6947477E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6158106 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8089
  0.6409  0.6409  3.3411  0.6562  0.6562  0.6578  0.7777  0.7777  0.9112  0.9112
  1.1691  1.1691  1.0558  3.1183  1.7769  1.7769  1.3553  1.6815  1.6815  1.6870
  2.0342  2.0342  1.9968  2.6858  2.6858  2.1971  2.1971  2.4690  2.4690  2.5846
  2.5846  2.6353  2.3962  2.3962  2.5149  2.3730  2.2328

  free energy =  -0.658332059485E+02  energy without entropy=  -0.658462706692E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1542: real time    0.1542
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5908: real time    0.5909
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0296: real time    0.0296
    --------------------------------------------
      LOOP:  cpu time    0.8325: real time    0.8326

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.4648289E-05  (-0.3073466E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6158122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8147
  3.3647  0.7407  0.7407  0.6454  0.6454  0.6878  0.8086  0.9361  0.9361  0.9448
  0.9448  1.1087  1.1087  1.7538  1.7538  1.1338  1.4383  1.4383  3.1158  2.0420
  2.0420  2.0041  2.0041  2.0188  2.1839  2.1839  2.7304  2.7304  2.3401  2.3401
  2.4242  2.4242  2.5846  2.5846  2.6174  2.6174  2.4716  2.3690

  free energy =  -0.658332013002E+02  energy without entropy=  -0.658462660624E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1570
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5452: real time    0.5452
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0296: real time    0.0296
    --------------------------------------------
      LOOP:  cpu time    0.7882: real time    0.7883

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.7253866E-05  (-0.3920557E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6158128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8204
  3.3798  0.7787  0.7787  0.6420  0.6420  0.8620  0.8620  0.6972  0.7641  1.0937
  1.0937  0.9381  0.9381  1.7896  1.7896  1.2068  1.2068  3.1197  1.4622  2.0280
  2.0280  1.9106  1.9895  2.0127  2.1266  2.1266  2.7035  2.7035  2.6060  2.6060
  2.3716  2.3716  2.3005  2.4951  2.4951  2.5706  2.5706  2.4992  2.4338

  free energy =  -0.658332085541E+02  energy without entropy=  -0.658462733518E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1565: real time    0.1565
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5158: real time    0.5159
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.7607: real time    0.7608

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1004105E-04  (-0.2443932E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6158132 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8177
  0.7845  0.7845  0.6348  0.6348  0.6865  0.7939  1.1939  1.1939  1.0343  1.0343
  1.5593  1.5593  1.2459  1.2459  3.0674  1.3860  1.7198  1.7198  2.8671  2.7790
  2.7790  2.2608  2.2608  1.9309  2.0701  2.6345  2.5649  2.5649  2.5489  2.2127
  2.4452  2.3556  2.3556  2.3277  2.3828

  free energy =  -0.658332185951E+02  energy without entropy=  -0.658462833936E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1564: real time    0.1564
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5489: real time    0.5489
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0254: real time    0.0254
    --------------------------------------------
      LOOP:  cpu time    0.7893: real time    0.7894

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.5953857E-05  (-0.1373351E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6158133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8267
  3.1793  0.5193  0.7809  0.7809  0.7572  0.7572  0.7883  0.8627  1.1658  1.1658
  1.0989  1.0989  1.4753  1.4753  1.3886  1.3886  1.7094  1.7094  2.9229  2.7883
  2.7883  2.2777  2.2777  1.9545  2.0358  2.0358  2.2292  2.2292  2.6686  2.6686
  2.5365  2.5365  2.3262  2.3779  2.5022  2.5022

  free energy =  -0.658332245490E+02  energy without entropy=  -0.658462893721E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5842: real time    0.5842
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0264: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    0.8292: real time    0.8293

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2433756E-05  (-0.7396596E-08)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6158130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8304
  3.2723  0.5905  0.5905  0.8168  0.8168  0.6521  1.1014  1.1014  0.8778  0.9586
  0.9586  1.7436  1.7436  1.1107  1.3380  1.3826  1.3826  1.6199  1.6199  2.9053
  2.2454  2.2454  1.9232  2.7404  2.7404  2.7264  2.7264  2.0742  2.2385  2.2385
  2.5458  2.5458  2.5326  2.4999  2.4490  2.3750  2.2970

  free energy =  -0.658332269827E+02  energy without entropy=  -0.658462917962E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1609
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5770: real time    0.5770
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7398: real time    0.7400

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.9381338E-06  (-0.4941781E-08)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6158130 magnetization 

  free energy =  -0.658332279209E+02  energy without entropy=  -0.658462927231E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1638: real time    0.1638
    STRESS:  cpu time    0.4447: real time    0.4449
    FORCOR:  cpu time    0.1634: real time    0.1634
    FORHAR:  cpu time    0.0431: real time    0.0431
    MIXING:  cpu time    0.0269: real time    0.0269
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53055

 E6    (eV) :    -0.3654
 E8    (eV) :    -0.1651
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4796.97488  4743.57198 -5630.75682   114.01632    -0.30817     2.41648
  Hartree  4729.96868  4727.38343 -4574.86223    57.72354    -0.56472     0.67913
  E(xc)    -113.46548  -113.77908  -117.78410     0.44363    -0.00198     0.00590
  Local   -9869.08441 -9820.50311  9807.32029  -164.31724     1.07158    -2.68844
  n-local   -17.19035   -19.10777   -19.97110     0.82190    -0.03952    -0.02167
  augment    -2.28872    -2.24672    -2.16828    -0.04003    -0.00102    -0.00242
  Kinetic   433.15944   454.83357   528.67222   -11.45789     0.01999    -0.34227
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.30570    -0.15563    -0.00131     0.07179    -0.00242    -0.00089
  -------------------------------------------------------------------------------------
  Total     -32.84932   -20.62098    -0.16897    -2.73798     0.17374     0.04583
  in kB     -93.92442   -58.96055    -0.48314    -7.82857     0.49677     0.13103
  external pressure =      -51.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =    -48.95 kB
  Total+kin.   -91.913     -54.606      -0.344      -7.124      -0.117       0.184


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.36378117 eV

  energy  without entropy=      -66.37684597  energy(sigma->0) =      -66.36704737
  enthalpy is  TOTEN    =       -66.36374619 eV   P V=        0.00003497

 d Force = 0.5426509E-01[ 0.307E-01, 0.779E-01]  d Energy = 0.5421153E-01 0.536E-04
 d Force =-0.3209087E+01[-0.339E+01,-0.303E+01]  d Ewald  =-0.3210173E+01 0.109E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.363746  see above
  kinetic energy EKIN   =         1.129961
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1092.71 K)
  nose potential ES     =         0.708695
  nose kinetic   EPS    =         2.744494
  ---------------------------------------------------
  total energy   ETOTAL =       -61.780596 eV

  maximum distance moved by ions :      0.50E-02

    WAVPRE:  cpu time    0.0356: real time    0.0356
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0371: real time    0.0371
     LOOP+:  cpu time   11.6460: real time   11.6479


--------------------------------------- Iteration    213(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6319: real time    0.6319
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8548: real time    0.8548

 eigenvalue-minimisations  :   182
 total energy-change (2. order) :-0.5024438E-01  (-0.4391007E+00)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6166252 magnetization 

  free energy =  -0.658834713621E+02  energy without entropy=  -0.658943678519E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1502: real time    0.1502
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7020: real time    0.7020
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0322: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time    0.9413: real time    0.9414

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.2653161E-02  (-0.7363021E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6173979 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8296
  3.4290  0.6308  0.6308  0.6077  0.7206  0.7206  1.0578  1.0578  0.9150  0.9603
  0.9603  1.7007  1.7007  1.0577  1.2253  1.3379  1.3379  1.6832  1.6832  1.4873
  2.9141  2.7754  2.7754  1.8248  2.2300  2.2300  2.7414  2.7414  2.0752  2.1699
  2.3275  2.3275  2.4362  2.4362  2.5390  2.5390  2.4081  2.4499  2.5074

  free energy =  -0.658861245233E+02  energy without entropy=  -0.658974439810E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1548: real time    0.1548
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8070: real time    0.8072
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.0505: real time    1.0507

 eigenvalue-minimisations  :   242
 total energy-change (2. order) :-0.3371915E-03  (-0.5113210E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6174601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8694
  3.5254  0.5949  0.5949  0.8916  0.8916  0.7662  0.7662  0.9407  1.0799  1.0799
  1.2416  1.2416  1.7841  1.7841  1.3824  1.4710  1.7638  1.7638  2.7692  2.7692
  2.2328  2.2328  2.0239  2.0239  2.8140  2.7972  2.7665  2.1799  2.4978  2.4978
  2.4027  2.4027  2.5576  2.4482  2.4482

  free energy =  -0.658864617148E+02  energy without entropy=  -0.658978014776E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7551: real time    0.7551
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.9938: real time    0.9938

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.8173191E-04  (-0.2011357E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6174856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8602
  3.5833  0.6629  0.6629  0.7747  0.7747  0.9281  0.9281  0.7929  1.8288  1.8288
  0.9847  1.3921  1.3921  1.1531  1.2234  1.2234  1.3290  2.7291  2.7291  2.8031
  2.8031  2.7797  1.8634  1.8634  2.2169  2.2169  2.0286  2.0286  2.4766  2.4766
  2.5157  2.3623  2.3623  2.4222  2.4222  2.4032

  free energy =  -0.658865434467E+02  energy without entropy=  -0.658978507085E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1619
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7574: real time    0.7575
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    1.0046: real time    1.0047

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.2817876E-04  (-0.1484725E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6174975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8574
  3.4940  0.9669  0.9669  0.6289  0.6289  0.7821  0.7821  0.7267  1.0144  1.0144
  1.1514  1.1514  1.2152  1.3223  1.6250  1.6250  1.5874  1.9200  1.9200  2.1933
  2.1933  2.8956  2.7385  2.7385  2.7652  2.7652  1.9949  1.9949  2.5111  2.5111
  2.4035  2.4035  2.4674  2.4674  2.4394  2.3294  2.3892

  free energy =  -0.658865716255E+02  energy without entropy=  -0.658978711591E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6393: real time    0.6394
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0278: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    0.8875: real time    0.8878

 eigenvalue-minimisations  :   180
 total energy-change (2. order) :-0.1684453E-04  (-0.3346050E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6175024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8531
  3.4894  0.6330  0.6330  0.9943  0.9943  0.7837  0.7837  0.7541  0.9099  0.9876
  1.2229  1.2229  1.1592  1.1592  1.4372  1.4372  1.9665  1.9665  1.6793  1.6793
  2.2737  2.2737  2.0336  2.0336  2.7424  2.7424  2.8495  2.8495  2.2036  2.4437
  2.4437  2.6663  2.6663  2.4985  2.4985  2.4775  2.4141  2.4141

  free energy =  -0.658865884700E+02  energy without entropy=  -0.658978893607E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1619
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6299: real time    0.6299
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.8776: real time    0.8776

 eigenvalue-minimisations  :   180
 total energy-change (2. order) :-0.2801574E-04  (-0.2131595E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6175012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8457
  3.4465  0.6269  0.6269  1.0693  1.0693  0.6481  0.7790  0.7790  0.8015  0.9079
  0.9994  1.1702  1.1702  1.2507  1.2507  3.1295  1.9991  1.9991  1.5177  1.5177
  1.6092  2.2275  2.2275  1.9761  1.9761  2.7031  2.7031  2.7474  2.7205  2.7205
  2.4590  2.4590  2.2081  2.2081  2.4894  2.4894  2.4402  2.4293  2.4293

  free energy =  -0.658866164858E+02  energy without entropy=  -0.658979205123E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1643: real time    0.1644
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5660: real time    0.5660
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    0.8159: real time    0.8159

 eigenvalue-minimisations  :   158
 total energy-change (2. order) :-0.2381025E-04  (-0.1035352E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6175017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8586
  3.3842  0.7199  0.7199  0.8172  0.8172  0.7515  1.0068  1.0068  1.0156  1.0805
  1.1194  1.1194  1.4941  1.4941  1.6898  1.6898  1.9726  1.9726  2.8939  2.8939
  1.8911  1.8911  2.4715  2.4715  2.6467  2.6467  2.6903  2.2962  2.2962  2.1073
  2.4551  2.4551  2.4137  2.3303  2.3303

  free energy =  -0.658866402960E+02  energy without entropy=  -0.658979414625E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1623
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5394: real time    0.5396
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.7831: real time    0.7833

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.1346378E-04  (-0.1164523E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6175041 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8537
  3.6844  0.7243  0.7243  0.6567  0.7849  0.7849  1.1727  1.1727  0.9711  0.9711
  1.0992  1.0992  1.2546  3.0194  1.4517  1.6697  1.6697  1.6721  1.9505  1.9505
  2.5599  2.5599  2.7114  2.7114  2.6934  2.3979  2.3979  1.9853  1.9853  2.1588
  2.1588  2.4680  2.4124  2.4124  2.3185  2.3185

  free energy =  -0.658866537598E+02  energy without entropy=  -0.658979539008E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5402: real time    0.5402
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    0.7836: real time    0.7836

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.5367843E-05  (-0.4110710E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6175050 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8725
  4.0924  0.7121  0.7121  0.6722  0.7914  0.7914  1.1241  1.1241  3.1482  0.9684
  0.9684  0.9326  1.1784  1.1784  1.3604  1.3604  1.7241  1.7241  1.9895  1.9895
  2.8617  2.5223  2.5223  2.6748  2.6748  2.5199  2.5199  2.6224  1.9869  1.9869
  2.0466  2.2440  2.2440  2.1884  2.3586  2.3586  2.4099

  free energy =  -0.658866591276E+02  energy without entropy=  -0.658979614774E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5572: real time    0.5574
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.8005: real time    0.8007

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.3238302E-05  (-0.1666133E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6175058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8773
  4.5778  3.1123  0.7504  0.7504  0.6784  0.7474  0.7474  1.1330  1.1330  0.8621
  0.9508  0.9508  1.1173  1.1173  1.2985  1.2985  2.8954  1.7146  1.7146  2.1518
  2.1518  2.5649  2.5649  1.9193  1.9193  1.8113  2.6716  2.6716  1.9331  2.6431
  2.4184  2.4184  2.1459  2.2685  2.2685  2.4051  2.4051  2.4565

  free energy =  -0.658866623659E+02  energy without entropy=  -0.658979656138E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5621: real time    0.5624
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.8058: real time    0.8061

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1276861E-05  (-0.5993739E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6175061 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8976
  4.8510  3.2294  0.7624  0.7624  0.6656  0.7591  0.7591  1.0785  1.0785  0.8973
  0.9874  0.9874  1.0363  1.0363  1.2552  1.3669  1.3669  2.5095  2.5095  2.8917
  1.7749  1.7749  2.0857  2.0857  2.7046  2.7046  1.8844  1.8844  2.6296  2.6296
  2.5298  2.5298  2.3134  2.3134  2.4192  2.4111  2.2045  2.2045  2.1329

  free energy =  -0.658866636428E+02  energy without entropy=  -0.658979665106E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(  13)  ---------------------------------------


    POTLOK:  cpu time    0.1644: real time    0.1644
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5297: real time    0.5297
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.7781: real time    0.7782

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1375693E-05  (-0.4650389E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6175063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9742
  5.3250  3.4118  0.8473  0.8473  0.7380  0.7380  0.9028  0.9641  0.9641  1.0799
  1.1578  1.1578  1.4093  1.4093  2.0369  2.0369  1.7789  1.7789  2.8276  2.8276
  2.6823  2.6823  2.6955  1.9193  1.9193  2.2494  2.2494  2.5363  2.4321  2.4321
  2.4272  2.0631  2.0631  2.2532  2.2532

  free energy =  -0.658866650185E+02  energy without entropy=  -0.658979676357E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(  14)  ---------------------------------------


    POTLOK:  cpu time    0.1707: real time    0.1707
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5809: real time    0.5809
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7537: real time    0.7537

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2572724E-06  (-0.1494744E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6175063 magnetization 

  free energy =  -0.658866652758E+02  energy without entropy=  -0.658979679445E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0126: real time    0.0126
    FORNL :  cpu time    0.1634: real time    0.1634
    STRESS:  cpu time    0.4434: real time    0.4434
    FORCOR:  cpu time    0.1623: real time    0.1623
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0248: real time    0.0248
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52873

 E6    (eV) :    -0.3642
 E8    (eV) :    -0.1645
 % E8        : 31.11
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4796.46989  4747.48566 -5630.81457   110.28083     0.31674     1.39432
  Hartree  4730.09487  4729.50211 -4573.94699    57.97063    -0.24428     0.26179
  E(xc)    -113.52786  -113.83705  -117.84494     0.42625    -0.00016     0.00345
  Local   -9869.00239 -9826.19219  9806.37412  -161.58682     0.14078    -1.33342
  n-local   -17.31558   -19.27250   -20.02747     0.83837    -0.03963    -0.01703
  augment    -2.29367    -2.25685    -2.17680    -0.03807    -0.00101    -0.00202
  Kinetic   433.24708   455.73490   528.88830   -10.83865    -0.00363    -0.27315
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.28887    -0.12182    -0.00130     0.08477    -0.00173    -0.00127
  -------------------------------------------------------------------------------------
  Total     -33.23419   -19.57539    -0.16729    -2.86269     0.16708     0.03266
  in kB     -95.02486   -55.97093    -0.47832    -8.18515     0.47772     0.09339
  external pressure =      -50.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =    -48.33 kB
  Total+kin.   -92.866     -51.786      -0.342      -7.733      -0.120       0.149


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.41539037 eV

  energy  without entropy=      -66.42669304  energy(sigma->0) =      -66.41821604
  enthalpy is  TOTEN    =       -66.41535540 eV   P V=        0.00003497

 d Force = 0.5170000E-01[ 0.294E-01, 0.740E-01]  d Energy = 0.5160920E-01 0.908E-04
 d Force =-0.3350256E+01[-0.352E+01,-0.318E+01]  d Ewald  =-0.3350961E+01 0.704E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.415355  see above
  kinetic energy EKIN   =         1.124733
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1087.66 K)
  nose potential ES     =         0.724228
  nose kinetic   EPS    =         2.785709
  ---------------------------------------------------
  total energy   ETOTAL =       -61.780685 eV

  maximum distance moved by ions :      0.50E-02

    WAVPRE:  cpu time    0.0353: real time    0.0353
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time   13.2766: real time   13.2781


--------------------------------------- Iteration    214(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1624: real time    0.1624
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6391: real time    0.6391
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0567: real time    0.0567
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8666: real time    0.8666

 eigenvalue-minimisations  :   182
 total energy-change (2. order) :-0.4446511E-01  (-0.4373854E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6184841 magnetization 

  free energy =  -0.659311301322E+02  energy without entropy=  -0.659382437209E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7062: real time    0.7062
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0259: real time    0.0259
    --------------------------------------------
      LOOP:  cpu time    0.9481: real time    0.9481

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.2545740E-02  (-0.7375887E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6193597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9642
  5.7264  3.4457  0.7198  0.7198  0.7970  0.7970  0.8644  0.8949  0.8949  1.0792
  1.0792  1.0439  1.2233  1.4052  1.4052  1.8465  1.8465  2.9073  2.9073  1.7489
  1.7489  1.9226  1.9353  1.9353  2.2701  2.2701  2.7086  2.7086  2.6652  2.5217
  2.5217  2.5817  2.2445  2.2445  2.3679  2.3679  2.3083

  free energy =  -0.659336758723E+02  energy without entropy=  -0.659413661057E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1586
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7546: real time    0.7546
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.9976: real time    0.9977

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.5440899E-03  (-0.4942879E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6193815 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9397
  5.7304  3.4274  0.7039  0.7039  0.7432  0.7432  0.8464  0.8464  1.0574  1.0574
  0.8938  1.0391  1.0391  1.3288  1.3288  1.5405  1.5405  1.8650  1.8650  2.9203
  2.9203  1.9128  1.9711  1.9711  2.0631  2.0631  2.2867  2.2867  2.6884  2.6884
  2.5329  2.5329  2.6468  2.5569  2.4106  2.4106  2.2142  2.3313

  free energy =  -0.659342199622E+02  energy without entropy=  -0.659418942097E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1619
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7513: real time    0.7513
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.9986: real time    0.9987

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1980419E-04  (-0.1397609E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6194055 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9357
  5.7302  3.5513  0.7289  0.7289  0.7488  0.7488  0.8329  0.8329  1.2886  1.2886
  0.8931  0.9623  0.9623  1.0049  1.1583  1.4793  1.4793  2.9264  2.9264  1.5843
  2.0296  2.0296  1.8952  1.8952  2.7064  2.7064  2.3541  2.3541  1.9970  1.9970
  2.6562  2.4897  2.4897  2.5276  2.4090  2.4090  2.3379  2.1757  2.1757

  free energy =  -0.659342397664E+02  energy without entropy=  -0.659419089053E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1553: real time    0.1553
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7726: real time    0.7726
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0272: real time    0.0272
    --------------------------------------------
      LOOP:  cpu time    1.0131: real time    1.0131

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.1264519E-04  (-0.6424265E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6193978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9880
  5.5115  0.7653  0.7653  3.2688  0.7392  0.7392  0.7679  0.9290  0.9290  3.0771
  1.0999  1.3363  1.3363  1.2621  1.5693  1.5693  1.7439  1.9637  1.9637  2.7647
  2.4271  2.4271  2.6683  2.4411  2.4411  2.1799  2.1799  2.1012  2.1527  2.1527
  2.5519  2.4703  2.4703  2.4082  2.4082

  free energy =  -0.659342524116E+02  energy without entropy=  -0.659419262335E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1657: real time    0.1657
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5411: real time    0.5412
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7088: real time    0.7090

 eigenvalue-minimisations  :   136
 total energy-change (2. order) : 0.1706089E-06  (-0.7414560E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6193978 magnetization 

  free energy =  -0.659342522410E+02  energy without entropy=  -0.659419242797E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1626: real time    0.1626
    STRESS:  cpu time    0.4478: real time    0.4478
    FORCOR:  cpu time    0.1642: real time    0.1642
    FORHAR:  cpu time    0.0436: real time    0.0436
    MIXING:  cpu time    0.0245: real time    0.0245
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52696

 E6    (eV) :    -0.3630
 E8    (eV) :    -0.1639
 % E8        : 31.11
    FORVDW:  cpu time    0.0051: real time    0.0051

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4794.73018  4752.70882 -5630.87621   106.64091     0.92431     0.35913
  Hartree  4730.05193  4731.86902 -4573.04190    58.33260     0.07399    -0.15091
  E(xc)    -113.60055  -113.89725  -117.91193     0.40923     0.00161     0.00097
  Local   -9867.65121 -9833.23003  9805.40933  -159.10518    -0.77802     0.02652
  n-local   -17.45600   -19.43582   -20.09676     0.86914    -0.03986    -0.01177
  augment    -2.29884    -2.26890    -2.18592    -0.03551    -0.00098    -0.00164
  Kinetic   433.62163   456.43892   529.15625   -10.28430    -0.02294    -0.20263
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.27118    -0.08892    -0.00130     0.09687    -0.00097    -0.00160
  -------------------------------------------------------------------------------------
  Total     -33.49168   -18.52180    -0.16608    -3.07623     0.15713     0.01806
  in kB     -95.76109   -52.95848    -0.47486    -8.79572     0.44927     0.05164
  external pressure =      -49.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =    -47.59 kB
  Total+kin.   -93.514     -48.903      -0.339      -8.581      -0.132       0.104


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.46120968 eV

  energy  without entropy=      -66.46888172  energy(sigma->0) =      -66.46312769
  enthalpy is  TOTEN    =       -66.46117471 eV   P V=        0.00003497

 d Force = 0.4572293E-01[ 0.225E-01, 0.690E-01]  d Energy = 0.4581931E-01-0.964E-04
 d Force =-0.3421506E+01[-0.358E+01,-0.326E+01]  d Ewald  =-0.3421793E+01 0.287E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1609: real time    0.1609


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.461175  see above
  kinetic energy EKIN   =         1.113432
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1076.73 K)
  nose potential ES     =         0.739877
  nose kinetic   EPS    =         2.826861
  ---------------------------------------------------
  total energy   ETOTAL =       -61.781005 eV

  maximum distance moved by ions :      0.50E-02

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    6.6865: real time    6.6868


--------------------------------------- Iteration    215(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6228: real time    0.6228
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8464: real time    0.8464

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3119363E-01  (-0.4328983E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6204916 magnetization 

  free energy =  -0.659654460421E+02  energy without entropy=  -0.659692792436E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7230: real time    0.7231
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.9649: real time    0.9650

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.2507927E-02  (-0.7401091E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6213905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9540
  5.5597  3.5220  0.5632  0.7044  0.7044  0.7241  0.7241  0.9410  0.9410  1.0907
  1.0907  1.1189  1.2225  1.3675  1.3675  2.9798  1.6494  1.6494  2.0549  2.0549
  2.3801  2.3801  2.7542  2.0131  2.0131  2.6475  2.1879  2.1879  2.1527  2.4356
  2.4356  2.4744  2.4744  2.5135  2.4247  2.4247  2.3670

  free energy =  -0.659679539693E+02  energy without entropy=  -0.659720284409E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1664: real time    0.1664
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7654: real time    0.7654
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0533: real time    0.0533
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0148: real time    1.0148

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.5324417E-03  (-0.5042124E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6214349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9382
  5.6214  3.5190  0.4927  0.7649  0.7649  0.5978  0.7723  0.7723  1.1292  1.1292
  1.0420  1.0420  1.1274  1.2338  1.3673  1.3673  3.0215  1.6544  1.6544  2.0674
  2.0674  2.4105  2.4105  2.0173  2.0173  2.7127  2.4811  2.4811  2.2041  2.2041
  2.6112  2.5805  2.2209  2.4508  2.4508  2.4112  2.4112  2.3673

  free energy =  -0.659684864110E+02  energy without entropy=  -0.659725643237E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8940: real time    0.8943
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0680: real time    0.0680
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    1.1520: real time    1.1523

 eigenvalue-minimisations  :   252
 total energy-change (2. order) :-0.3404064E-04  (-0.1487631E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6214592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9264
  5.6170  3.5151  0.5252  0.5252  0.7404  0.7404  1.1669  1.1669  0.7965  0.7965
  1.0158  1.0158  3.0307  1.2367  1.2367  1.1849  1.3932  1.3932  1.6604  1.6604
  2.0543  2.0543  2.7792  2.3911  2.3911  2.0401  2.0401  2.4866  2.4866  2.5962
  2.5962  2.2183  2.2183  2.2206  2.4674  2.4674  2.4177  2.4177  2.3674

  free energy =  -0.659685204517E+02  energy without entropy=  -0.659726290675E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7096: real time    0.7097
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8712: real time    0.8713

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.7205426E-06  (-0.3352652E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6214592 magnetization 

  free energy =  -0.659685211722E+02  energy without entropy=  -0.659726233180E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0514: real time    0.0514
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1632: real time    0.1632
    STRESS:  cpu time    0.4543: real time    0.4543
    FORCOR:  cpu time    0.1642: real time    0.1643
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0269: real time    0.0269
    OFIELD:  cpu time    0.0001: real time    0.0001

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52533

 E6    (eV) :    -0.3619
 E8    (eV) :    -0.1634
 % E8        : 31.10
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4791.98704  4758.93859 -5630.93825   103.15381     1.51613    -0.66641
  Hartree  4729.87602  4734.40092 -4572.17125    58.80238     0.38680    -0.55372
  E(xc)    -113.68145  -113.95867  -117.98345     0.39292     0.00334    -0.00149
  Local   -9865.24316 -9841.26816  9804.44526  -156.91232    -1.68118     1.36702
  n-local   -17.60398   -19.59339   -20.17687     0.91177    -0.04040    -0.00626
  augment    -2.30544    -2.28290    -2.19550    -0.03256    -0.00086    -0.00127
  Kinetic   434.26707   456.94106   529.47777    -9.78059    -0.03718    -0.13313
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25317    -0.05854    -0.00129     0.10765    -0.00018    -0.00188
  -------------------------------------------------------------------------------------
  Total     -33.57470   -17.49872    -0.16123    -3.35696     0.14646     0.00285
  in kB     -95.99846   -50.03323    -0.46100    -9.59838     0.41877     0.00816
  external pressure =      -48.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =    -46.72 kB
  Total+kin.   -93.742     -46.081      -0.323      -9.588      -0.143       0.053


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.49385275 eV

  energy  without entropy=      -66.49795489  energy(sigma->0) =      -66.49487828
  enthalpy is  TOTEN    =       -66.49381777 eV   P V=        0.00003497

 d Force = 0.3237554E-01[ 0.712E-02, 0.576E-01]  d Energy = 0.3264307E-01-0.268E-03
 d Force =-0.3424719E+01[-0.358E+01,-0.327E+01]  d Ewald  =-0.3424604E+01-0.115E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1600: real time    0.1600


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.493818  see above
  kinetic energy EKIN   =         1.089278
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1053.37 K)
  nose potential ES     =         0.755639
  nose kinetic   EPS    =         2.867482
  ---------------------------------------------------
  total energy   ETOTAL =       -61.781420 eV

  maximum distance moved by ions :      0.50E-02

    WAVPRE:  cpu time    0.0403: real time    0.0403
    FEWALD:  cpu time    0.0008: real time    0.0008
    ORTHCH:  cpu time    0.0408: real time    0.0408
     LOOP+:  cpu time    6.0131: real time    6.0137


--------------------------------------- Iteration    216(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1620: real time    0.1620
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6353: real time    0.6366
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0527: real time    0.0528
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8582: real time    0.8595

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.9227408E-02  (-0.4219668E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6226598 magnetization 

  free energy =  -0.659777478600E+02  energy without entropy=  -0.659821294745E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7345: real time    0.7346
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    0.9758: real time    0.9759

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.2437623E-02  (-0.7437574E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6235181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9746
  5.6893  3.4953  0.6089  0.6089  0.6458  0.7292  0.7292  0.8535  0.9300  0.9300
  1.1898  1.1898  1.2803  2.9700  1.7279  1.7279  1.7830  1.7830  2.2273  2.2273
  2.0742  2.0742  2.0577  2.0577  2.6820  2.5637  2.5637  2.1663  2.5875  2.4618
  2.4618  2.4906  2.4404  2.4404  2.2690  2.3668

  free energy =  -0.659801854834E+02  energy without entropy=  -0.659840137186E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1578
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8064: real time    0.8065
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0528: real time    0.0528
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    1.0452: real time    1.0453

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.5137369E-03  (-0.4911630E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6235653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9520
  5.7030  3.5731  0.5871  0.5871  0.5750  0.7357  0.7357  1.2416  1.2416  0.9134
  0.9134  0.8712  0.9808  1.2451  2.9751  1.7721  1.7721  1.7308  1.7308  2.2295
  2.2295  2.7007  2.5590  2.5590  2.0592  2.0592  2.1960  2.1960  2.0602  2.5938
  2.4721  2.4721  2.4951  2.4951  2.3020  2.3020  2.3578

  free energy =  -0.659806992203E+02  energy without entropy=  -0.659845239052E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1619
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7946: real time    0.7947
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.0401: real time    1.0402

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.2684297E-04  (-0.1535065E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6235983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9351
  5.7008  3.5704  0.5739  0.5739  0.6067  0.6067  1.1718  1.1718  0.7509  0.7509
  0.9206  0.9206  1.1734  1.1734  1.6112  1.6112  2.9306  1.8513  1.8513  1.8166
  1.8166  2.2275  2.2275  2.6729  2.6729  2.6990  2.5359  2.5359  2.4847  2.4847
  2.1705  2.1705  2.4237  2.2914  2.2914  2.1345  2.1345  2.2219

  free energy =  -0.659807260632E+02  energy without entropy=  -0.659845535622E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1588: real time    0.1588
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7200: real time    0.7200
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0290: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.9651: real time    0.9651

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.3878286E-05  (-0.2472104E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6235971 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9395
  5.7060  3.5608  0.6005  0.6005  0.6621  0.6621  0.6418  0.9198  0.9198  0.8252
  0.8742  1.3431  1.3431  1.2104  1.2104  2.9789  1.5720  1.8120  1.8120  1.7095
  2.2125  2.2125  2.7275  2.6761  2.6761  2.1597  2.1597  2.0434  2.0822  2.1432
  2.1432  2.5002  2.5002  2.3031  2.3031  2.5174  2.4618  2.4274  2.4274

  free energy =  -0.659807299415E+02  energy without entropy=  -0.659845612429E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1618
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5565: real time    0.5565
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0283: real time    0.0283
    --------------------------------------------
      LOOP:  cpu time    0.8044: real time    0.8045

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.3724097E-05  (-0.4285416E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6235983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9759
  5.2888  0.5777  0.5777  0.6035  3.2239  0.7599  0.8711  1.0446  1.0446  1.1718
  1.1718  3.0309  1.6627  1.6627  1.5584  1.5584  1.8282  2.0504  2.0504  2.1317
  2.1317  1.9885  1.9885  2.2847  2.2847  2.4219  2.4219  2.5960  2.5960  2.5986
  2.5288  2.4925  2.4015  2.4015  2.1518

  free energy =  -0.659807336656E+02  energy without entropy=  -0.659845584992E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1609: real time    0.1609
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5411: real time    0.5411
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.7832: real time    0.7832

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.3347312E-05  (-0.1745590E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6235987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9824
  5.2831  0.3856  3.2218  0.6037  0.6511  0.9633  0.9633  0.8430  0.9095  1.4930
  1.4930  1.1760  1.1760  1.6467  1.6467  2.9205  2.9205  1.8713  1.8713  1.8030
  2.1324  2.1324  2.2282  2.2282  2.4821  2.4821  2.1471  2.1471  2.3090  2.3090
  2.6260  2.5595  2.5300  2.3674  2.3674  2.4742

  free energy =  -0.659807370129E+02  energy without entropy=  -0.659845611901E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1648: real time    0.1648
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5423: real time    0.5423
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7090: real time    0.7090

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.6859650E-06  (-0.1409826E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6235987 magnetization 

  free energy =  -0.659807376989E+02  energy without entropy=  -0.659845611575E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0545: real time    0.0545
    FORLOC:  cpu time    0.0121: real time    0.0121
    FORNL :  cpu time    0.1622: real time    0.1622
    STRESS:  cpu time    0.4465: real time    0.4466
    FORCOR:  cpu time    0.1650: real time    0.1650
    FORHAR:  cpu time    0.0434: real time    0.0434
    MIXING:  cpu time    0.0262: real time    0.0262
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52393

 E6    (eV) :    -0.3610
 E8    (eV) :    -0.1629
 % E8        : 31.10
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4788.51200  4765.82770 -5630.99625    99.90721     2.09898    -1.66358
  Hartree  4729.60294  4736.98546 -4571.34942    59.36516     0.69150    -0.94220
  E(xc)    -113.76900  -114.02142  -118.05881     0.37784     0.00502    -0.00388
  Local   -9862.03816 -9849.87561  9803.48754  -155.06817    -2.56823     2.66756
  n-local   -17.75076   -19.73702   -20.26135     0.96194    -0.04135    -0.00075
  augment    -2.31371    -2.29876    -2.20528    -0.02915    -0.00061    -0.00099
  Kinetic   435.14264   457.25577   529.84382    -9.34832    -0.04790    -0.06757
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.23546    -0.03248    -0.00128     0.11673     0.00062    -0.00210
  -------------------------------------------------------------------------------------
  Total     -33.46717   -16.51402    -0.15869    -3.71675     0.13804    -0.01350
  in kB     -95.69100   -47.21771    -0.45372   -10.62713     0.39470    -0.03860
  external pressure =      -47.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =    -45.73 kB
  Total+kin.   -93.511     -43.380      -0.314     -10.763      -0.141      -0.004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.50466680 eV

  energy  without entropy=      -66.50849026  energy(sigma->0) =      -66.50562266
  enthalpy is  TOTEN    =       -66.50463183 eV   P V=        0.00003497

 d Force = 0.1039271E-01[-0.173E-01, 0.381E-01]  d Energy = 0.1081405E-01-0.421E-03
 d Force =-0.3356490E+01[-0.351E+01,-0.320E+01]  d Ewald  =-0.3356055E+01-0.435E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.504632  see above
  kinetic energy EKIN   =         1.044678
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1010.24 K)
  nose potential ES     =         0.771511
  nose kinetic   EPS    =         2.906702
  ---------------------------------------------------
  total energy   ETOTAL =       -61.781741 eV

  maximum distance moved by ions :      0.51E-02

    WAVPRE:  cpu time    0.0358: real time    0.0358
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time    8.3312: real time    8.3330


--------------------------------------- Iteration    217(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1623
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6232: real time    0.6232
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8483: real time    0.8483

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1973490E-01  (-0.4009119E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6249220 magnetization 

  free energy =  -0.659610021114E+02  energy without entropy=  -0.659704439226E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1582: real time    0.1582
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7143: real time    0.7144
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0567: real time    0.0567
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.9589: real time    0.9589

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.2128666E-02  (-0.7311461E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6256672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9440
  5.2977  0.3184  3.2695  0.9855  0.9855  0.5576  0.6847  0.6847  0.8189  0.8189
  0.9875  1.4954  1.4954  1.1903  1.3660  1.3660  2.8976  2.8976  2.0573  2.0573
  1.8474  1.8474  2.0699  2.0699  2.3457  2.3457  2.1064  2.6417  2.6417  2.5057
  2.5057  2.4008  2.4008  2.2598  2.2598  2.5427  2.4614  2.3883

  free energy =  -0.659631307777E+02  energy without entropy=  -0.659716529361E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1544: real time    0.1544
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7816: real time    0.7817
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0529: real time    0.0529
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    1.0198: real time    1.0199

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.4938817E-03  (-0.4828451E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6257309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9182
  5.3045  0.3665  1.0208  1.0208  0.4865  3.3232  0.5936  0.8605  0.8605  0.7925
  1.0254  1.0254  0.9658  1.4824  1.4824  1.2129  1.5645  2.9098  2.9098  1.7138
  1.9033  1.9033  2.1308  2.1308  2.1053  2.1053  2.2378  2.2378  2.6488  2.6488
  2.5048  2.5048  2.3912  2.3912  2.5424  2.2704  2.4574  2.3871  2.3871

  free energy =  -0.659636246594E+02  energy without entropy=  -0.659721677245E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1564: real time    0.1564
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.8148: real time    0.8149
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0530: real time    0.0530
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    1.0543: real time    1.0543

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.4241850E-04  (-0.1524195E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6257657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9255
  4.7012  1.1087  1.1087  0.6597  0.6597  0.5678  0.6376  0.8522  1.0565  1.0565
  2.9983  2.9983  1.2554  1.6811  1.6811  2.0978  2.0978  1.6112  1.6112  1.7767
  1.9143  2.0961  2.0961  2.2927  2.2927  2.4323  2.4323  2.2594  2.4956  2.4956
  2.5411  2.5411  2.5089  2.3886  2.3886

  free energy =  -0.659636670779E+02  energy without entropy=  -0.659722178052E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1540: real time    0.1540
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7106: real time    0.7183
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0245: real time    0.0245
    --------------------------------------------
      LOOP:  cpu time    0.9454: real time    0.9531

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.8098721E-05  (-0.2595417E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6257641 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9279
  4.9368  0.5481  0.5481  1.1491  1.1491  0.6645  0.8083  0.8083  1.1797  1.1797
  0.9972  2.9983  2.9983  1.2647  2.0953  2.0953  1.7202  1.7202  1.5966  1.5966
  2.1308  2.1308  1.9228  1.9228  2.2984  2.2984  2.4571  2.4571  2.2620  2.3844
  2.3844  2.5327  2.5327  2.5776  2.5572  2.5010

  free energy =  -0.659636751766E+02  energy without entropy=  -0.659722253876E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1552: real time    0.1552
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5877: real time    0.5877
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0266: real time    0.0266
    --------------------------------------------
      LOOP:  cpu time    0.8268: real time    0.8269

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2315111E-05  (-0.3026054E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6257648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9238
  5.0262  0.5438  0.5438  1.1111  1.1111  0.7308  0.7308  0.8243  0.8892  1.1395
  1.1395  1.2437  1.6152  1.6152  3.0042  3.0042  2.0748  2.0748  1.6333  1.7340
  1.7340  2.1765  2.1765  1.9090  2.0466  2.2874  2.2874  2.4605  2.4605  2.2487
  2.6010  2.5751  2.5300  2.5300  2.4350  2.4350  2.4991

  free energy =  -0.659636774917E+02  energy without entropy=  -0.659722344376E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1634: real time    0.1634
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5655: real time    0.5656
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0529: real time    0.0529
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    0.8119: real time    0.8121

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.4921991E-05  (-0.1975800E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6257656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9328
  5.0781  0.5478  0.5478  1.1296  1.1296  0.7274  0.7274  0.8210  0.8970  3.0994
  3.0994  1.2099  1.2099  1.1835  1.2787  1.2787  1.6532  1.6532  2.0639  2.0639
  2.8599  1.7446  1.9548  2.2845  2.2845  2.0890  2.0890  2.3454  2.3454  2.4428
  2.4428  2.5724  2.5724  2.5077  2.4386  2.4386  2.4347  2.1991

  free energy =  -0.659636824137E+02  energy without entropy=  -0.659722402797E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1597
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5343: real time    0.5346
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0529: real time    0.0529
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.7778: real time    0.7782

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.3941325E-05  (-0.1114606E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6257659 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9440
  5.1888  3.7034  0.6046  0.6046  1.1355  1.1355  0.6776  0.7263  0.8071  0.8976
  1.2096  1.2096  1.0644  2.9441  2.9441  1.2879  1.2879  1.6402  1.6402  2.0046
  2.0046  1.6873  1.6873  2.2274  2.2274  1.9611  2.4449  2.4449  2.3161  2.3161
  2.1341  2.1998  2.5517  2.5517  2.5849  2.4659  2.4555  2.4555  2.3853

  free energy =  -0.659636863550E+02  energy without entropy=  -0.659722459198E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5285: real time    0.5286
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6898: real time    0.6898

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.7032913E-06  (-0.5619650E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6257659 magnetization 

  free energy =  -0.659636870583E+02  energy without entropy=  -0.659722465668E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0528: real time    0.0528
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1641: real time    0.1641
    STRESS:  cpu time    0.4420: real time    0.4421
    FORCOR:  cpu time    0.1644: real time    0.1645
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0268: real time    0.0268
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52283

 E6    (eV) :    -0.3603
 E8    (eV) :    -0.1626
 % E8        : 31.09
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4784.58694  4773.00217 -5631.04545    97.02958     2.68183    -2.61779
  Hartree  4729.27956  4739.50484 -4570.60270    59.98862     0.98594    -1.31269
  E(xc)    -113.86001  -114.08447  -118.13584     0.36461     0.00665    -0.00617
  Local   -9858.32603 -9858.58890  9802.55891  -153.63916    -3.44032     3.91159
  n-local   -17.88874   -19.85891   -20.34550     1.01425    -0.04269     0.00452
  augment    -2.32287    -2.31638    -2.21483    -0.02511    -0.00052    -0.00067
  Kinetic   436.19401   457.41174   530.24902    -9.03125    -0.05743    -0.00869
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.21882    -0.01247    -0.00127     0.12381     0.00140    -0.00228
  -------------------------------------------------------------------------------------
  Total     -33.17361   -15.56002    -0.15532    -4.17465     0.13487    -0.03217
  in kB     -94.85165   -44.48998    -0.44410   -11.93637     0.38562    -0.09199
  external pressure =      -46.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =    -44.65 kB
  Total+kin.   -92.832     -40.820      -0.301     -12.144      -0.113      -0.069


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.48651321 eV

  energy  without entropy=      -66.49507272  energy(sigma->0) =      -66.48865309
  enthalpy is  TOTEN    =       -66.48647824 eV   P V=        0.00003497

 d Force =-0.1853834E-01[-0.481E-01, 0.110E-01]  d Energy =-0.1815359E-01-0.385E-03
 d Force =-0.3200813E+01[-0.335E+01,-0.305E+01]  d Ewald  =-0.3200205E+01-0.608E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.486478  see above
  kinetic energy EKIN   =         0.974136
  kin. lattice  EKIN_LAT=         0.000000  (temperature  942.03 K)
  nose potential ES     =         0.787487
  nose kinetic   EPS    =         2.943255
  ---------------------------------------------------
  total energy   ETOTAL =       -61.781600 eV

  maximum distance moved by ions :      0.49E-02

    WAVPRE:  cpu time    0.0355: real time    0.0355
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0370: real time    0.0370
     LOOP+:  cpu time    9.0751: real time    9.0839


--------------------------------------- Iteration    218(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1873: real time    0.1875
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6134: real time    0.6136
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8633: real time    0.8636

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.4911060E-01  (-0.3674634E+00)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6272393 magnetization 

  free energy =  -0.659145757600E+02  energy without entropy=  -0.659268199410E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1542: real time    0.1542
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6947: real time    0.6947
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    0.9313: real time    0.9313

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.1394778E-02  (-0.6887976E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6278148 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9454
  4.2810  3.5030  0.9420  0.9420  0.7619  0.7619  0.9842  0.9842  0.8711  0.9211
  1.7133  1.7133  1.2442  1.4079  1.4079  2.9382  1.6999  1.6999  1.6253  2.1056
  2.1056  2.2316  2.2316  1.9665  2.6614  2.5959  2.5959  2.4689  2.4689  2.1920
  2.1920  2.1171  2.5158  2.3608  2.3608  2.4631

  free energy =  -0.659159705376E+02  energy without entropy=  -0.659274720154E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1546: real time    0.1547
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7839: real time    0.7839
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0619: real time    0.0619
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    1.0288: real time    1.0288

 eigenvalue-minimisations  :   246
 total energy-change (2. order) :-0.4864478E-03  (-0.4832353E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6278978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9388
  4.5367  0.8819  0.8819  3.4927  0.7642  0.7642  0.8011  0.8456  1.0045  1.0045
  1.0691  1.3368  1.3368  1.7092  1.7092  2.9708  1.5749  1.5749  1.9129  1.9129
  1.7858  2.0684  2.0684  2.7736  2.2725  2.2725  2.6514  2.4331  2.4331  2.1732
  2.1732  2.2708  2.2708  2.5425  2.5007  2.4799  2.4799

  free energy =  -0.659164569855E+02  energy without entropy=  -0.659280809394E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1533: real time    0.1533
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7639: real time    0.7639
       DOS:  cpu time    0.0002: real time    0.0086
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0273: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    1.0013: real time    1.0097

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.9196412E-05  (-0.1444709E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6279204 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9320
  4.5482  3.4968  0.8909  0.8909  0.7546  0.7546  0.9003  0.9003  0.8141  0.9078
  1.0863  1.3554  1.3554  1.2590  1.7759  1.7759  1.5086  1.5086  2.9712  1.6881
  2.7620  2.1793  2.1793  2.1890  2.1890  2.6561  2.0506  2.2235  2.2235  2.4459
  2.4459  2.1904  2.2184  2.3062  2.5452  2.4866  2.4866  2.4948

  free energy =  -0.659164661819E+02  energy without entropy=  -0.659280832224E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1545: real time    0.1545
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7627: real time    0.7628
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.9193: real time    0.9193

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.7130257E-06  (-0.7697368E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6279204 magnetization 

  free energy =  -0.659164668949E+02  energy without entropy=  -0.659280953366E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1619: real time    0.1619
    STRESS:  cpu time    0.4457: real time    0.4457
    FORCOR:  cpu time    0.1641: real time    0.1641
    FORHAR:  cpu time    0.0432: real time    0.0432
    MIXING:  cpu time    0.0289: real time    0.0289
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52209

 E6    (eV) :    -0.3598
 E8    (eV) :    -0.1623
 % E8        : 31.09
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4780.47647  4780.07466 -5631.08127    94.69317     3.27178    -3.51762
  Hartree  4728.92526  4741.90011 -4569.95735    60.68220     1.26888    -1.66293
  E(xc)    -113.95172  -114.14622  -118.21279     0.35320     0.00821    -0.00831
  Local   -9854.32671 -9867.02829  9801.68296  -152.73988    -4.29914     5.08485
  n-local   -18.00806   -19.95992   -20.43342     1.06594    -0.04430     0.00916
  augment    -2.33337    -2.33522    -2.22397    -0.02080    -0.00054    -0.00029
  Kinetic   437.37618   457.43212   530.69321    -8.70271    -0.06766     0.04604
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.20412    -0.00003    -0.00126     0.12858     0.00212    -0.00241
  -------------------------------------------------------------------------------------
  Total     -32.66371   -14.68043    -0.15155    -4.54030     0.13936    -0.05152
  in kB     -93.39374   -41.97503    -0.43331   -12.98186     0.39846    -0.14731
  external pressure =      -45.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.78 kB
  total pressure  =    -43.48 kB
  Total+kin.   -91.606     -38.556      -0.288     -13.181      -0.051      -0.138


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.43855626 eV

  energy  without entropy=      -66.45018470  energy(sigma->0) =      -66.44146337
  enthalpy is  TOTEN    =       -66.43852128 eV   P V=        0.00003497

 d Force =-0.4817278E-01[-0.771E-01,-0.193E-01]  d Energy =-0.4795696E-01-0.216E-03
 d Force =-0.2926799E+01[-0.307E+01,-0.279E+01]  d Ewald  =-0.2926192E+01-0.607E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1569


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.438521  see above
  kinetic energy EKIN   =         0.878453
  kin. lattice  EKIN_LAT=         0.000000  (temperature  849.50 K)
  nose potential ES     =         0.803557
  nose kinetic   EPS    =         2.975672
  ---------------------------------------------------
  total energy   ETOTAL =       -61.780839 eV

  maximum distance moved by ions :      0.45E-02

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    5.8953: real time    5.9041


--------------------------------------- Iteration    219(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1657: real time    0.1657
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6175: real time    0.6175
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    0.8505: real time    0.8505

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.7051724E-01  (-0.3232451E+00)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6294513 magnetization 

  free energy =  -0.658459489390E+02  energy without entropy=  -0.658588408595E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1553: real time    0.1553
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7421: real time    0.7421
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.9824: real time    0.9824

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.6587091E-03  (-0.6138990E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6298904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8993
  3.6651  1.0111  1.0111  3.3220  0.7356  0.7356  0.7776  0.7776  0.9145  1.1423
  1.1423  1.3118  1.3118  1.4807  1.5629  1.5629  2.1753  2.1753  1.9632  1.9632
  2.8056  1.9233  1.9233  2.6943  2.3225  2.3225  2.5715  2.5715  2.3021  2.3021
  2.4664  2.4664  2.4249  2.4249  2.2118

  free energy =  -0.658466076481E+02  energy without entropy=  -0.658589339063E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1535: real time    0.1535
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7620: real time    0.7621
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0579: real time    0.0579
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    1.0003: real time    1.0004

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.4588788E-03  (-0.4235892E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6299115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8796
  3.6928  0.9328  0.9328  3.3516  0.6013  0.8084  0.8084  0.7470  0.8936  0.8936
  1.3822  1.3822  1.2677  1.2677  1.4676  1.6218  1.6218  2.1482  2.1482  1.9853
  1.9853  2.8224  1.8899  1.8899  2.6807  2.6807  2.2909  2.2909  2.2885  2.2885
  2.3931  2.3931  2.4958  2.4958  2.4757  2.3493

  free energy =  -0.658470665269E+02  energy without entropy=  -0.658593589728E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1550: real time    0.1550
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8167: real time    0.8167
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0580: real time    0.0580
    MIXING:  cpu time    0.0267: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time    1.0585: real time    1.0586

 eigenvalue-minimisations  :   252
 total energy-change (2. order) :-0.1509694E-04  (-0.1270631E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6299456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8720
  3.6887  3.3522  1.2232  1.2232  0.7336  0.7336  0.6925  0.6925  0.7607  0.8037
  0.9876  0.9876  1.4238  1.4238  2.8550  1.5982  1.5982  2.1593  2.1593  1.5852
  1.9612  1.9612  1.7368  1.8736  1.8736  2.6863  2.2922  2.2922  2.3301  2.3301
  2.5691  2.5092  2.4919  2.4919  2.4254  2.4254  2.3314

  free energy =  -0.658470816239E+02  energy without entropy=  -0.658593760514E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1949: real time    0.1955
    SETDIJ:  cpu time    0.0040: real time    0.0040
     EDDAV:  cpu time    0.6967: real time    0.6968
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9786: real time    0.9792

 eigenvalue-minimisations  :   206
 total energy-change (2. order) : 0.4205989E-05  (-0.3832502E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6299474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8733
  3.6691  3.3561  1.2649  1.2649  0.8124  0.8124  0.6285  0.8011  0.8011  0.7544
  0.8072  0.9451  1.3640  1.3640  1.2483  1.4077  1.6592  1.6592  2.8970  1.9663
  1.9663  2.1308  2.1308  1.8168  2.7190  2.0642  2.2838  2.2838  2.1609  2.3661
  2.3661  2.4288  2.4288  2.5801  2.5023  2.5023  2.4852  2.4852

  free energy =  -0.658470774179E+02  energy without entropy=  -0.658593802790E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1550: real time    0.1550
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5350: real time    0.5353
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.7763: real time    0.7766

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.7030073E-05  (-0.1573370E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6299461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8685
  3.7225  3.4139  0.7823  0.7823  1.3311  1.3311  0.6021  0.7737  0.7737  0.8295
  0.8295  0.9541  0.9916  1.2538  1.2538  1.4710  1.4710  2.9110  1.9659  1.9659
  1.5957  2.2999  2.2999  1.8897  1.8897  1.8626  2.7580  2.2204  2.2204  2.5635
  2.5635  2.2895  2.2895  2.4122  2.4122  2.5807  2.4894  2.4894  2.3356

  free energy =  -0.658470844479E+02  energy without entropy=  -0.658593950807E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1540: real time    0.1540
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5443: real time    0.5445
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0301: real time    0.0301
    --------------------------------------------
      LOOP:  cpu time    0.7861: real time    0.7862

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.8328504E-05  (-0.8470707E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6299462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8580
  3.4384  0.7420  0.7420  0.6211  1.4936  1.4936  0.8334  0.9289  0.9289  1.0880
  1.0880  0.9729  1.8426  1.8426  1.4208  1.4208  2.8656  2.8656  1.5291  2.7609
  2.0628  2.0628  2.4210  2.4210  2.5268  2.5268  2.1988  2.1988  2.2822  2.2822
  2.1024  2.1778  2.1778  2.3603  2.3083

  free energy =  -0.658470927765E+02  energy without entropy=  -0.658594026228E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1547: real time    0.1547
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5266: real time    0.5267
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.7625: real time    0.7626

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.5402358E-05  (-0.3756755E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6299466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8705
  3.3564  3.3564  0.6994  0.6994  1.5296  1.5296  0.5994  0.8213  0.8840  0.8840
  1.2167  1.2167  1.0940  1.0940  1.9115  1.9115  1.4173  1.4173  1.5572  2.8294
  2.8294  2.0941  2.0941  2.4895  2.4895  2.1395  2.1395  2.5882  2.5155  2.4898
  2.1276  2.1276  2.2606  2.2606  2.3337  2.3337

  free energy =  -0.658470981788E+02  energy without entropy=  -0.658594066590E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1529: real time    0.1530
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5587: real time    0.5588
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0269: real time    0.0269
    --------------------------------------------
      LOOP:  cpu time    0.7951: real time    0.7953

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1432536E-05  (-0.1268476E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6299468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8741
  3.4505  0.6834  0.6834  0.6499  1.5455  1.5455  0.7687  0.8926  0.8926  1.1232
  1.1232  0.9796  1.0239  3.0220  3.0220  1.4901  1.4901  1.8986  1.8986  2.9138
  1.5505  2.1470  2.1470  2.4954  2.4954  1.9935  1.9935  1.9249  2.4049  2.4049
  2.5622  2.1914  2.3369  2.3369  2.4659  2.3606  2.4350

  free energy =  -0.658470996113E+02  energy without entropy=  -0.658594065765E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1539: real time    0.1539
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5161: real time    0.5163
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6721: real time    0.6722

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.5047614E-06  (-0.5341929E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6299468 magnetization 

  free energy =  -0.658471001161E+02  energy without entropy=  -0.658594079223E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0553: real time    0.0553
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1630: real time    0.1630
    STRESS:  cpu time    0.4411: real time    0.4411
    FORCOR:  cpu time    0.1644: real time    0.1644
    FORHAR:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0268: real time    0.0268
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52176

 E6    (eV) :    -0.3596
 E8    (eV) :    -0.1622
 % E8        : 31.09
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4776.39448  4786.68830 -5631.09992    93.08709     3.86994    -4.35383
  Hartree  4728.54745  4744.06845 -4569.44067    61.41355     1.53856    -1.99083
  E(xc)    -114.04021  -114.20427  -118.28596     0.34411     0.00972    -0.01028
  Local   -9850.24238 -9874.79061  9800.89871  -152.46085    -5.14119     6.17671
  n-local   -18.10277   -20.03624   -20.52112     1.11246    -0.04606     0.01302
  augment    -2.34441    -2.35390    -2.23212    -0.01693    -0.00066     0.00010
  Kinetic   438.61870   457.31616   531.15106    -8.35862    -0.08185     0.09651
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.19225     0.00388    -0.00126     0.13079     0.00277    -0.00251
  -------------------------------------------------------------------------------------
  Total     -31.97902   -13.92587    -0.14892    -4.74840     0.15124    -0.07111
  in kB     -91.43603   -39.81756    -0.42579   -13.57687     0.43243    -0.20333
  external pressure =      -43.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.58 kB
  total pressure  =    -42.31 kB
  Total+kin.   -89.923     -36.732      -0.278     -13.701       0.045      -0.208


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.36885674 eV

  energy  without entropy=      -66.38116454  energy(sigma->0) =      -66.37193369
  enthalpy is  TOTEN    =       -66.36882176 eV   P V=        0.00003497

 d Force =-0.7000515E-01[-0.961E-01,-0.439E-01]  d Energy =-0.6969952E-01-0.306E-03
 d Force =-0.2513482E+01[-0.264E+01,-0.239E+01]  d Ewald  =-0.2513013E+01-0.469E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1527: real time    0.1527


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.368822  see above
  kinetic energy EKIN   =         0.766537
  kin. lattice  EKIN_LAT=         0.000000  (temperature  741.27 K)
  nose potential ES     =         0.819708
  nose kinetic   EPS    =         3.002725
  ---------------------------------------------------
  total energy   ETOTAL =       -61.779852 eV

  maximum distance moved by ions :      0.39E-02

    WAVPRE:  cpu time    0.0357: real time    0.0357
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0370: real time    0.0370
     LOOP+:  cpu time    9.8006: real time    9.8022


--------------------------------------- Iteration    220(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1526: real time    0.1526
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6160: real time    0.6163
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0568: real time    0.0569
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8338: real time    0.8342

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.7808858E-01  (-0.2730452E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6313541 magnetization 

  free energy =  -0.657690110265E+02  energy without entropy=  -0.657830297418E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1615: real time    0.1615
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7484: real time    0.7485
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0298: real time    0.0298
    --------------------------------------------
      LOOP:  cpu time    0.9967: real time    0.9969

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.3116924E-03  (-0.5147967E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6316394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8387
  3.4788  3.3087  0.6429  0.6429  1.3440  1.3440  0.6536  0.8091  0.8091  0.8142
  1.0610  1.0610  0.9922  0.9922  1.1295  1.4181  1.4181  2.9418  1.4879  1.9815
  1.9815  2.8238  2.2546  2.2546  1.8329  1.8329  1.8984  2.3989  2.3989  2.4329
  2.4329  2.5836  2.4932  2.4932  2.1933  2.1933  2.1752  2.3519  2.3519

  free energy =  -0.657693227189E+02  energy without entropy=  -0.657828835069E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7477: real time    0.7481
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0577: real time    0.0577
    MIXING:  cpu time    0.0287: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.9933: real time    0.9938

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.3695019E-03  (-0.3561572E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6316411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8445
  3.4311  3.2565  0.5981  0.5981  1.2383  1.2383  0.6835  0.7988  0.7988  1.0762
  1.0762  1.0128  1.0128  1.3444  1.3444  1.5576  1.7510  1.7510  2.8490  1.9129
  1.9129  2.3209  2.3209  2.6467  2.4685  2.4685  2.5533  2.3844  2.3844  2.4760
  2.1451  2.2557  2.2557  2.3167  2.3167

  free energy =  -0.657696922208E+02  energy without entropy=  -0.657832000371E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1581
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8206: real time    0.8212
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0253: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    1.0647: real time    1.0654

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1282881E-04  (-0.1120091E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6316764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8450
  3.4530  3.2945  0.6891  0.6891  0.6435  1.0351  1.0351  1.3729  1.3729  1.1524
  1.1524  0.8427  0.8427  0.9674  1.0855  1.3235  1.5115  1.7462  1.7462  1.9710
  1.9710  2.3621  2.3621  2.8471  2.0282  2.4777  2.4777  2.7022  2.2640  2.2640
  2.5459  2.4761  2.4761  2.4136  2.4136  2.4127

  free energy =  -0.657697050496E+02  energy without entropy=  -0.657832047522E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7360: real time    0.7361
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0578: real time    0.0578
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.9826: real time    0.9828

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.3411386E-05  (-0.3380824E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6316773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8426
  3.5028  0.6113  0.6113  3.2808  1.2067  1.2067  0.7625  0.8215  0.8215  0.9504
  0.9504  0.9042  1.2108  1.2108  1.0811  1.3128  1.7840  1.7840  1.6260  2.8658
  2.3725  2.3725  1.9898  1.9898  2.7014  2.4712  2.4712  2.0294  2.1338  2.1338
  2.5460  2.5157  2.4648  2.4648  2.2875  2.3626  2.3626

  free energy =  -0.657697084610E+02  energy without entropy=  -0.657832057414E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1563: real time    0.1563
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5907: real time    0.5909
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0569: real time    0.0569
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.8335: real time    0.8336

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.9909614E-05  (-0.4948196E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6316792 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8456
  3.5640  3.2549  0.5613  0.5613  1.2112  1.2112  0.9445  0.9445  0.7604  0.8141
  0.8141  0.8559  1.1116  1.1116  1.3981  1.3981  1.3743  1.5717  1.9029  1.9029
  2.3812  2.3812  2.7894  2.7894  1.9866  1.9866  2.4667  2.4667  2.0892  2.2172
  2.2172  2.5531  2.5063  2.5063  2.4267  2.4267  2.3359  2.3359

  free energy =  -0.657697183706E+02  energy without entropy=  -0.657832172124E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5631: real time    0.5634
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0301: real time    0.0301
    --------------------------------------------
      LOOP:  cpu time    0.8100: real time    0.8103

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.9726634E-05  (-0.7850587E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6316813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8360
  3.5665  3.2501  0.5495  0.5495  1.2537  1.2537  0.6495  0.8087  0.8087  0.9498
  0.9498  0.8333  0.8560  1.0956  1.0956  1.4733  1.4733  2.4822  2.4822  1.4491
  1.6871  1.6871  1.9790  1.9790  2.7276  2.7276  2.2930  2.2930  2.4893  2.4893
  2.5944  2.5041  2.5041  2.5150  2.1117  2.2226  2.2226  2.3748  2.3748

  free energy =  -0.657697280972E+02  energy without entropy=  -0.657832227456E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1559: real time    0.1559
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5715: real time    0.5716
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0553
    MIXING:  cpu time    0.0275: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.8120: real time    0.8124

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4210975E-05  (-0.6747690E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6316830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8760
  3.4104  0.6202  0.6202  2.4632  2.4632  1.3583  1.3583  0.7512  0.9068  0.9068
  1.0654  1.0654  1.1793  1.1793  1.5277  1.5277  1.6898  1.6898  1.5837  2.8586
  2.0896  2.0896  1.9447  1.9447  2.7474  2.6750  2.6750  2.4568  2.4568  2.3115
  2.3115  2.5254  2.4895  2.3791  2.3387

  free energy =  -0.657697323082E+02  energy without entropy=  -0.657832244093E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1533: real time    0.1533
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5715: real time    0.5717
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    0.8071: real time    0.8073

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3366815E-05  (-0.2139642E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6316832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8832
  3.4073  0.6205  0.6205  0.7477  0.9027  0.9027  0.8828  1.2901  1.2901  1.1303
  1.1303  1.1867  2.4310  2.4310  2.9162  2.9162  1.5903  1.5903  1.5295  1.5295
  1.5983  2.0414  2.0414  1.9274  1.9274  2.7721  2.3398  2.3398  2.4670  2.4670
  2.5968  2.5284  2.5284  2.3419  2.4428  2.3898

  free energy =  -0.657697356750E+02  energy without entropy=  -0.657832272788E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1535: real time    0.1535
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5761: real time    0.5766
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.8135: real time    0.8140

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1444633E-05  (-0.1405454E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6316834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8898
  3.5855  3.3181  0.6023  0.6023  0.7394  0.8443  1.2812  1.2812  0.9835  0.9835
  0.9905  1.1673  1.1673  2.4459  2.4459  1.1827  1.4647  1.5577  1.5577  1.8191
  1.8191  1.7091  1.9810  1.9810  2.8812  2.2465  2.2465  2.6820  2.6820  2.6353
  2.4399  2.4399  2.4932  2.4932  2.3368  2.4421  2.3932

  free energy =  -0.657697371196E+02  energy without entropy=  -0.657832289794E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1537: real time    0.1537
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5753: real time    0.5753
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7309: real time    0.7310

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2832976E-06  (-0.4146574E-08)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6316834 magnetization 

  free energy =  -0.657697374029E+02  energy without entropy=  -0.657832299164E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0552: real time    0.0554
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1635: real time    0.1635
    STRESS:  cpu time    0.4369: real time    0.4370
    FORCOR:  cpu time    0.1637: real time    0.1637
    FORHAR:  cpu time    0.0439: real time    0.0441
    MIXING:  cpu time    0.0282: real time    0.0282
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52183

 E6    (eV) :    -0.3596
 E8    (eV) :    -0.1622
 % E8        : 31.09
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4772.49002  4792.54489 -5631.09881    92.39215     4.46936    -5.11823
  Hartree  4728.15475  4745.87222 -4569.07478    62.12652     1.79469    -2.29612
  E(xc)    -114.11852  -114.25393  -118.34972     0.33857     0.01115    -0.01209
  Local   -9846.25888 -9881.48424  9800.25596  -152.87784    -5.96033     7.18232
  n-local   -18.17387   -20.07953   -20.59637     1.14948    -0.04774     0.01619
  augment    -2.35457    -2.37104    -2.23874    -0.01427    -0.00081     0.00038
  Kinetic   439.84071   457.05927   531.57646    -8.16816    -0.10240     0.13919
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.18391    -0.00089    -0.00125     0.13033     0.00334    -0.00260
  -------------------------------------------------------------------------------------
  Total     -31.22192   -13.33090    -0.14490    -4.92322     0.16726    -0.09096
  in kB     -89.27127   -38.11638    -0.41430   -14.07671     0.47825    -0.26007
  external pressure =      -42.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.36 kB
  total pressure  =    -41.24 kB
  Total+kin.   -88.037     -35.415      -0.266     -14.096       0.162      -0.278


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.29156447 eV

  energy  without entropy=      -66.30505699  energy(sigma->0) =      -66.29493760
  enthalpy is  TOTEN    =       -66.29152950 eV   P V=        0.00003497

 d Force =-0.7749528E-01[-0.995E-01,-0.554E-01]  d Energy =-0.7729226E-01-0.203E-03
 d Force =-0.1953504E+01[-0.206E+01,-0.185E+01]  d Ewald  =-0.1953222E+01-0.282E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1566: real time    0.1566


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.291529  see above
  kinetic energy EKIN   =         0.653099
  kin. lattice  EKIN_LAT=         0.000000  (temperature  631.57 K)
  nose potential ES     =         0.835923
  nose kinetic   EPS    =         3.023836
  ---------------------------------------------------
  total energy   ETOTAL =       -61.778671 eV

  maximum distance moved by ions :      0.34E-02


 mean value of Nose-termostat <S>:     1.257 mean value of <T> :   958.006
 mean temperature <T/S>/<1/S>  :   966.320

    WAVPRE:  cpu time    0.0350: real time    0.0350
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0377: real time    0.0377
     LOOP+:  cpu time   10.8187: real time   10.8227


--------------------------------------- Iteration    221(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1568: real time    0.1568
    SETDIJ:  cpu time    0.0019: real time    0.0020
     EDDAV:  cpu time    0.6174: real time    0.6176
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.8391: real time    0.8395

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.6804234E-01  (-0.2248207E+00)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6328158 magnetization 

  free energy =  -0.657016947832E+02  energy without entropy=  -0.657168143362E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7429: real time    0.7453
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    0.9895: real time    0.9919

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.2219920E-03  (-0.4134763E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6329464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8762
  3.8980  3.3902  0.3789  0.9741  0.9741  0.6635  0.6729  0.8205  0.8308  0.8308
  1.0002  1.0002  1.2931  1.2931  1.4345  1.4345  1.4084  1.4084  2.5312  2.5312
  1.6132  1.9593  1.9593  2.7998  2.7998  2.8070  1.9800  1.9800  2.6779  2.2141
  2.2141  2.4456  2.4456  2.3569  2.3569  2.4970  2.4970  2.3658  2.4328

  free energy =  -0.657019167752E+02  energy without entropy=  -0.657168605155E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1554: real time    0.1554
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7552: real time    0.7554
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0568: real time    0.0569
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.9975: real time    0.9977

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.2834947E-03  (-0.2901183E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6329498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9060
  3.5917  0.4371  1.0038  1.0038  0.6846  0.6846  0.8458  0.8458  1.1977  1.1977
  1.0357  1.0357  3.1267  1.4177  1.6377  1.6377  2.8754  2.8754  2.2525  2.2525
  2.4511  2.4511  2.6642  2.6108  2.2737  2.2737  2.4195  2.4195  2.5072  2.5072
  1.9405  1.9405  2.1560  2.1560  2.2975

  free energy =  -0.657022002700E+02  energy without entropy=  -0.657171248087E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1595
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.8138: real time    0.8138
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0564: real time    0.0566
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    1.0568: real time    1.0571

 eigenvalue-minimisations  :   258
 total energy-change (2. order) :-0.1295736E-04  (-0.7797274E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6329710 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8963
  3.5882  0.3970  1.3844  1.3844  0.6937  0.6937  0.9813  0.9813  0.8953  0.8953
  3.1717  0.9449  1.1252  1.1252  1.3350  1.5949  1.5949  2.9060  2.9060  2.2705
  2.2705  2.4054  2.4054  1.9344  2.0145  2.1343  2.1343  2.2919  2.2919  2.7033
  2.6569  2.3814  2.3814  2.3802  2.5298  2.4832

  free energy =  -0.657022132274E+02  energy without entropy=  -0.657171406681E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6540: real time    0.6540
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0282: real time    0.0282
    --------------------------------------------
      LOOP:  cpu time    0.8978: real time    0.8978

 eigenvalue-minimisations  :   196
 total energy-change (2. order) :-0.4587388E-05  (-0.2465323E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6329700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9078
  3.7802  0.3895  3.2303  0.9530  0.9530  0.7203  0.7203  0.7566  1.3249  1.3249
  0.9374  0.9374  1.0398  1.0398  2.9171  2.9171  1.7019  1.7019  1.5388  2.2598
  2.2598  1.8051  2.4105  2.4105  2.7444  1.9970  1.9970  2.1662  2.1662  2.2949
  2.2949  2.4951  2.4951  2.5614  2.5280  2.4437  2.3739

  free energy =  -0.657022178147E+02  energy without entropy=  -0.657171477496E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5294: real time    0.5295
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0568: real time    0.0568
    MIXING:  cpu time    0.0296: real time    0.0296
    --------------------------------------------
      LOOP:  cpu time    0.7762: real time    0.7763

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.4008119E-05  (-0.4433402E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6329711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8923
  3.8043  0.3858  3.2349  0.9093  0.9093  0.7169  0.7169  0.7598  0.8948  0.8948
  1.3121  1.3121  1.0375  1.0375  2.9371  2.9371  1.3523  1.3523  1.6184  1.6184
  2.8351  2.2004  2.2004  2.4043  2.4043  2.6580  1.9531  2.1756  2.1756  2.0947
  2.0947  2.3311  2.3311  2.5664  2.5186  2.4229  2.4229  2.3768

  free energy =  -0.657022218229E+02  energy without entropy=  -0.657171520376E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1597: real time    0.1598
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5646: real time    0.5650
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    0.8124: real time    0.8129

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1059084E-05  (-0.2274131E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6329709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8879
  3.7948  0.3847  1.0485  1.0485  1.2927  1.2927  0.8805  0.8805  0.7090  0.7943
  0.7943  0.8434  1.0265  1.0265  3.2888  1.5039  1.5039  1.8257  1.8257  2.2523
  2.2523  2.8573  2.8573  2.8379  2.1634  2.1634  2.0010  2.0585  2.1059  2.4123
  2.4123  2.6309  2.2812  2.2812  2.5700  2.5184  2.4148  2.4148  2.3793

  free energy =  -0.657022228819E+02  energy without entropy=  -0.657171535262E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1570
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5507: real time    0.5508
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7098: real time    0.7099

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.3631490E-06  (-0.1353429E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6329709 magnetization 

  free energy =  -0.657022232451E+02  energy without entropy=  -0.657171542112E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0130: real time    0.0130
    FORNL :  cpu time    0.1629: real time    0.1629
    STRESS:  cpu time    0.4503: real time    0.4506
    FORCOR:  cpu time    0.1647: real time    0.1647
    FORHAR:  cpu time    0.0428: real time    0.0428
    MIXING:  cpu time    0.0274: real time    0.0274
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52227

 E6    (eV) :    -0.3599
 E8    (eV) :    -0.1624
 % E8        : 31.09
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4768.85337  4797.40951 -5631.07686    92.75961     5.05510    -5.80270
  Hartree  4727.72249  4747.21815 -4568.87530    62.78131     2.03637    -2.57816
  E(xc)    -114.18077  -114.29052  -118.39844     0.33722     0.01251    -0.01372
  Local   -9842.46317 -9886.84491  9799.80099  -154.04387    -6.74522     8.09579
  n-local   -18.22216   -20.08671   -20.65086     1.17545    -0.04896     0.01875
  augment    -2.36269    -2.38535    -2.24337    -0.01324    -0.00097     0.00056
  Kinetic   440.96618   456.64554   531.92016    -8.19731    -0.12958     0.17338
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.17965    -0.01380    -0.00124     0.12725     0.00380    -0.00267
  -------------------------------------------------------------------------------------
  Total     -30.48405   -12.96573    -0.14256    -5.07358     0.18304    -0.10877
  in kB     -87.16152   -37.07227    -0.40763   -14.50665     0.52335    -0.31101
  external pressure =      -41.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.15 kB
  total pressure  =    -40.39 kB
  Total+kin.   -86.166     -34.753      -0.261     -14.437       0.285      -0.343


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.22449149 eV

  energy  without entropy=      -66.23942245  energy(sigma->0) =      -66.22822423
  enthalpy is  TOTEN    =       -66.22445651 eV   P V=        0.00003497

 d Force =-0.6720115E-01[-0.846E-01,-0.498E-01]  d Energy =-0.6707299E-01-0.128E-03
 d Force =-0.1250055E+01[-0.133E+01,-0.117E+01]  d Ewald  =-0.1249925E+01-0.130E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1604


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.224457  see above
  kinetic energy EKIN   =         0.555290
  kin. lattice  EKIN_LAT=         0.000000  (temperature  536.99 K)
  nose potential ES     =         0.852188
  nose kinetic   EPS    =         3.039303
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777675 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.0355: real time    0.0355
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0370: real time    0.0370
     LOOP+:  cpu time    8.2398: real time    8.2443


--------------------------------------- Iteration    222(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1611
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6198: real time    0.6227
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8503: real time    0.8533

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.4186001E-01  (-0.1868143E+00)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6336446 magnetization 

  free energy =  -0.656603628734E+02  energy without entropy=  -0.656744097075E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7092: real time    0.7093
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0249: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.9547: real time    0.9550

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.2559713E-03  (-0.3332040E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6336661 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9222
  4.1147  3.2186  0.5530  0.6976  0.6976  0.6740  0.7598  0.8687  0.9950  0.9950
  1.3590  1.3590  1.1498  1.1498  1.4068  2.1457  2.1457  1.7439  1.7439  2.7672
  2.7672  2.0822  2.0822  2.0317  2.4475  2.4475  2.3432  2.3432  2.7391  2.2305
  2.6907  2.3674  2.4591  2.4591  2.5955  2.5673

  free energy =  -0.656606188447E+02  energy without entropy=  -0.656752017780E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1593
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7200: real time    0.7223
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    0.9662: real time    0.9685

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.2726267E-03  (-0.2109011E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6336903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9000
  4.1258  3.2063  0.5359  0.5359  0.7943  0.7943  0.7733  0.8333  0.8333  1.2494
  1.2494  1.1403  1.1403  1.1495  1.1495  1.4057  2.1629  2.1629  1.7260  1.7260
  2.7997  2.7997  2.4570  2.4570  2.1098  2.1098  2.0077  2.7179  2.3613  2.3613
  2.6550  2.3051  2.5869  2.5592  2.3739  2.4725  2.4725

  free energy =  -0.656608914714E+02  energy without entropy=  -0.656754820890E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.8441: real time    0.8449
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0285: real time    0.0285
    --------------------------------------------
      LOOP:  cpu time    1.0921: real time    1.0930

 eigenvalue-minimisations  :   258
 total energy-change (2. order) :-0.2521276E-05  (-0.5453066E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6336955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8841
  4.1320  3.1963  0.5075  0.5836  0.5836  1.0718  1.0718  1.2669  1.2669  0.7845
  0.7845  0.8731  1.1440  1.1440  1.1102  1.1980  1.4017  2.1326  2.1326  1.7492
  1.7492  2.8106  2.8106  2.4657  2.4657  2.0950  2.0950  2.7421  2.0887  2.6518
  2.3697  2.3697  2.5770  2.5621  2.4762  2.4762  2.2984  2.3574

  free energy =  -0.656608939926E+02  energy without entropy=  -0.656754893670E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1597: real time    0.1597
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6354: real time    0.6354
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0340: real time    0.0340
    --------------------------------------------
      LOOP:  cpu time    0.8898: real time    0.8898

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.1274468E-04  (-0.2655478E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6336975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8966
  4.1399  3.2356  0.5188  0.5188  1.3768  1.3768  0.6888  0.6888  0.7805  0.8313
  1.1252  1.1252  1.0501  1.0501  1.0407  1.3865  1.3865  2.1564  2.1564  1.7560
  1.7560  1.6912  2.8428  2.8428  2.8861  2.4340  2.4340  2.0309  2.2029  2.2029
  2.7134  2.2284  2.3715  2.3715  2.4761  2.4761  2.5650  2.5470  2.5036

  free energy =  -0.656609067373E+02  energy without entropy=  -0.656755062908E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1725: real time    0.1725
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.5928: real time    0.5931
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    0.8584: real time    0.8588

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.9376518E-05  (-0.3981593E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6336967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9060
  3.7360  0.5654  0.5654  3.1899  3.1899  0.7897  0.7897  1.2367  1.2367  0.9494
  0.9494  1.0905  1.0905  1.4237  1.4237  1.3081  2.2116  2.2116  2.8661  1.6979
  1.7344  1.9454  2.0471  2.0471  2.3738  2.3738  2.1894  2.1894  2.5735  2.5600
  2.5600  2.4641  2.4641  2.3333  2.3333

  free energy =  -0.656609161138E+02  energy without entropy=  -0.656755159556E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6008: real time    0.6009
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7612: real time    0.7613

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.7350709E-06  (-0.9226191E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6336967 magnetization 

  free energy =  -0.656609168489E+02  energy without entropy=  -0.656755162470E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.0129: real time    0.0129
    FORNL :  cpu time    0.1630: real time    0.1631
    STRESS:  cpu time    0.4495: real time    0.4495
    FORCOR:  cpu time    0.1756: real time    0.1756
    FORHAR:  cpu time    0.0478: real time    0.0480
    MIXING:  cpu time    0.0256: real time    0.0256
    OFIELD:  cpu time    0.0001: real time    0.0001

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52302

 E6    (eV) :    -0.3604
 E8    (eV) :    -0.1626
 % E8        : 31.09
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4765.52587  4801.12894 -5631.03445    94.27402     5.60688    -6.39964
  Hartree  4727.21906  4748.06504 -4568.85327    63.36235     2.26282    -2.83619
  E(xc)    -114.22189  -114.30939  -118.42729     0.34020     0.01376    -0.01518
  Local   -9838.87790 -9890.74500  9799.57382  -155.98581    -7.48171     8.91079
  n-local   -18.24925   -20.05881   -20.68125     1.19106    -0.04936     0.02069
  augment    -2.36772    -2.39529    -2.24573    -0.01422    -0.00111     0.00072
  Kinetic   441.93787   456.06048   532.14474    -8.44741    -0.16252     0.20086
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.17975    -0.03373    -0.00124     0.12176     0.00416    -0.00275
  -------------------------------------------------------------------------------------
  Total     -29.83136   -12.90540    -0.14231    -5.15803     0.19293    -0.12071
  in kB     -85.29532   -36.89977    -0.40690   -14.74810     0.55164    -0.34513
  external pressure =      -40.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.99 kB
  total pressure  =    -39.88 kB
  Total+kin.   -84.465     -34.898      -0.264     -14.651       0.391      -0.388


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.18393792 eV

  energy  without entropy=      -66.19853732  energy(sigma->0) =      -66.18758777
  enthalpy is  TOTEN    =       -66.18390295 eV   P V=        0.00003497

 d Force =-0.4066712E-01[-0.544E-01,-0.269E-01]  d Energy =-0.4055356E-01-0.114E-03
 d Force =-0.4343839E+00[-0.498E+00,-0.371E+00]  d Ewald  =-0.4343474E+00-0.364E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1675: real time    0.1684


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.183903  see above
  kinetic energy EKIN   =         0.487850
  kin. lattice  EKIN_LAT=         0.000000  (temperature  471.77 K)
  nose potential ES     =         0.868488
  nose kinetic   EPS    =         3.050342
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777223 eV

  maximum distance moved by ions :      0.32E-02

    WAVPRE:  cpu time    0.0359: real time    0.0359
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0379: real time    0.0379
     LOOP+:  cpu time    7.5577: real time    7.5660


--------------------------------------- Iteration    223(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.6161: real time    0.6170
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0567: real time    0.0575
    MIXING:  cpu time    0.0063: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8399: real time    0.8417

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.6630538E-02  (-0.1644090E+00)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6337820 magnetization 

  free energy =  -0.656542855759E+02  energy without entropy=  -0.656644817536E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1586
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6729: real time    0.6729
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0608: real time    0.0608
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    0.9205: real time    0.9208

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.5047741E-03  (-0.2879323E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6337694 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8755
  3.7780  3.1067  3.1067  0.5388  0.5388  0.7319  0.7319  0.8541  0.8541  0.8988
  0.8988  1.2951  1.2951  1.3321  1.3321  1.2051  1.2051  2.8633  2.3379  2.3379
  1.5571  1.7632  2.7231  2.1446  2.1446  2.0455  2.0455  2.3329  2.3329  2.2091
  2.2091  2.5324  2.5324  2.4531  2.4531  2.3372  2.3372

  free energy =  -0.656547903500E+02  energy without entropy=  -0.656657529463E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1603
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7097: real time    0.7097
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0610: real time    0.0610
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.9621: real time    0.9621

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.2552612E-03  (-0.1836731E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6337942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8551
  4.1760  0.5358  0.5358  0.6945  0.6945  3.0936  3.0936  0.7901  0.7901  0.8544
  0.8969  0.8969  1.2309  1.2309  1.3860  1.3860  1.2153  1.2153  2.3644  2.3644
  2.8609  1.5566  2.7231  1.8363  2.2941  2.2941  2.0565  2.0565  2.0224  2.1718
  2.1718  2.5350  2.5350  2.4323  2.4323  2.3286  2.3708  2.3708

  free energy =  -0.656550456111E+02  energy without entropy=  -0.656660452312E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8256: real time    0.8256
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0625: real time    0.0625
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    1.0780: real time    1.0780

 eigenvalue-minimisations  :   258
 total energy-change (2. order) :-0.3418908E-05  (-0.5786524E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6338028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8458
  4.2575  0.8889  0.8889  0.5131  0.5131  0.7461  0.7461  3.0782  3.0782  0.7016
  0.8962  0.8962  0.9280  1.1870  1.1870  1.3747  1.3747  1.2338  2.3934  2.3934
  1.4422  2.7860  2.7311  1.8071  2.0287  2.0287  1.9509  1.9509  2.3240  2.3240
  2.1673  2.1673  2.5347  2.5347  2.4384  2.4384  2.3167  2.3704  2.3704

  free energy =  -0.656550490301E+02  energy without entropy=  -0.656660388320E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1539: real time    0.1539
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6133: real time    0.6133
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0601: real time    0.0601
    MIXING:  cpu time    0.0272: real time    0.0272
    --------------------------------------------
      LOOP:  cpu time    0.8566: real time    0.8566

 eigenvalue-minimisations  :   174
 total energy-change (2. order) :-0.2546397E-05  (-0.1908364E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6338002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8978
  4.0214  0.4514  0.6433  0.7873  0.7873  1.2217  1.2217  0.8875  0.8875  1.2688
  1.2688  1.1659  3.0253  1.5493  1.6906  1.6906  2.4146  2.4146  1.6851  1.9345
  1.9345  2.7541  2.7541  2.0556  2.0556  2.6915  2.4176  2.4176  2.5961  2.5275
  2.4068  2.4068  2.0865  2.0865  2.2136

  free energy =  -0.656550515765E+02  energy without entropy=  -0.656660397098E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1582: real time    0.1582
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5411: real time    0.5411
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0255: real time    0.0255
    --------------------------------------------
      LOOP:  cpu time    0.7885: real time    0.7885

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.9357957E-05  (-0.6849619E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6338004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8850
  4.0342  0.4831  0.4831  0.7835  0.7835  0.8059  0.8059  1.2238  1.2238  1.0458
  1.2745  1.2745  2.9966  1.5342  1.5342  1.6103  1.6103  2.6287  2.6287  1.8666
  1.8666  2.0265  2.0265  2.7229  2.6503  2.6503  2.5948  2.5392  2.4279  2.4279
  2.4399  2.2429  2.2429  2.1032  2.1032  2.1639

  free energy =  -0.656550609344E+02  energy without entropy=  -0.656660488158E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1563: real time    0.1563
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5375: real time    0.5375
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0619: real time    0.0619
    MIXING:  cpu time    0.0299: real time    0.0299
    --------------------------------------------
      LOOP:  cpu time    0.7877: real time    0.7877

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1678310E-05  (-0.1804736E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6338003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8692
  4.0432  0.4765  0.5846  0.8233  0.8233  0.7555  0.7555  1.2828  1.2828  3.0745
  1.1340  1.1340  1.0924  1.4931  1.4931  1.4965  1.4965  1.6756  1.6756  2.5896
  2.5896  1.7833  2.6650  2.6650  2.1100  2.1100  2.6635  2.6163  2.5524  2.4288
  2.4288  2.2979  2.2979  2.3684  2.1136  2.1433  2.1433

  free energy =  -0.656550626127E+02  energy without entropy=  -0.656660492103E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1561: real time    0.1561
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5662: real time    0.5662
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7244: real time    0.7245

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1430149E-06  (-0.7903131E-08)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6338003 magnetization 

  free energy =  -0.656550627557E+02  energy without entropy=  -0.656660486435E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0619
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1646: real time    0.1646
    STRESS:  cpu time    0.4394: real time    0.4394
    FORCOR:  cpu time    0.1656: real time    0.1656
    FORHAR:  cpu time    0.0440: real time    0.0467
    MIXING:  cpu time    0.0301: real time    0.0301
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52401

 E6    (eV) :    -0.3611
 E8    (eV) :    -0.1629
 % E8        : 31.09
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4762.51173  4803.64914 -5630.97325    96.91843     6.10390    -6.90319
  Hartree  4726.61596  4748.40872 -4569.00831    63.87045     2.47337    -3.06887
  E(xc)    -114.23860  -114.30732  -118.43307     0.34741     0.01491    -0.01644
  Local   -9835.48737 -9893.17314  9799.59653  -158.68490    -8.15566     9.62068
  n-local   -18.25776   -19.99838   -20.68652     1.19814    -0.04874     0.02194
  augment    -2.36901    -2.39950    -2.24563    -0.01738    -0.00121     0.00084
  Kinetic   442.71743   455.30180   532.22586    -8.90425    -0.19881     0.22406
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.18410    -0.05900    -0.00123     0.11433     0.00444    -0.00284
  -------------------------------------------------------------------------------------
  Total     -29.30936   -13.19533    -0.14328    -5.15777     0.19220    -0.12382
  in kB     -83.80279   -37.72874    -0.40966   -14.74736     0.54955    -0.35402
  external pressure =      -40.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.90 kB
  total pressure  =    -39.75 kB
  Total+kin.   -83.043     -35.932      -0.272     -14.704       0.461      -0.404


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.17906891 eV

  energy  without entropy=      -66.19005480  energy(sigma->0) =      -66.18181538
  enthalpy is  TOTEN    =       -66.17903394 eV   P V=        0.00003497

 d Force =-0.4944624E-02[-0.172E-01, 0.734E-02]  d Energy =-0.4869013E-02-0.756E-04
 d Force = 0.4327774E+00[ 0.381E+00, 0.484E+00]  d Ewald  = 0.4327336E+00 0.438E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1620: real time    0.1620


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.179034  see above
  kinetic energy EKIN   =         0.458053
  kin. lattice  EKIN_LAT=         0.000000  (temperature  442.95 K)
  nose potential ES     =         0.884815
  nose kinetic   EPS    =         3.058810
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777357 eV

  maximum distance moved by ions :      0.41E-02

    WAVPRE:  cpu time    0.0363: real time    0.0363
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0413: real time    0.0413
     LOOP+:  cpu time    8.1229: real time    8.1277


--------------------------------------- Iteration    224(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1605
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6263: real time    0.6264
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8534: real time    0.8534

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3144684E-01  (-0.1590885E+00)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6333150 magnetization 

  free energy =  -0.656865094478E+02  energy without entropy=  -0.656922091768E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1566: real time    0.1566
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7482: real time    0.7482
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0619: real time    0.0619
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.9977: real time    0.9978

 eigenvalue-minimisations  :   220
 total energy-change (2. order) : 0.1822196E-02  (-0.2760976E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6332003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8435
  4.0747  3.1121  0.4025  1.0758  1.0758  0.5914  0.5914  0.8250  0.8250  0.7578
  0.8410  2.6712  2.6712  1.0551  1.2989  1.2989  1.4951  1.4951  1.6502  1.6502
  1.4458  1.5699  1.5699  2.6809  2.6809  2.1138  2.1138  1.9558  2.3241  2.3241
  2.6370  2.6370  2.6123  2.4257  2.4257  2.0897  2.2961  2.2961  2.2382

  free energy =  -0.656846872522E+02  energy without entropy=  -0.656922964285E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7100: real time    0.7101
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0275: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.9557: real time    0.9558

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.2760148E-02  (-0.1779800E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6332844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8513
  3.9988  0.1850  0.5122  0.7613  0.7613  0.7901  0.7901  1.5740  1.5740  0.9463
  1.1853  1.1853  1.4076  1.4076  1.5503  1.5503  1.7484  1.7484  2.8122  2.7332
  2.7332  1.8647  2.6205  2.4759  2.4759  2.2828  2.2828  2.1887  2.1887  2.5153
  2.5153  2.4397  2.3979  2.3979  2.1949

  free energy =  -0.656874474000E+02  energy without entropy=  -0.656960548553E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1563: real time    0.1563
    SETDIJ:  cpu time    0.0020: real time    0.0019
     EDDAV:  cpu time    0.8330: real time    0.8331
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0271: real time    0.0271
    --------------------------------------------
      LOOP:  cpu time    1.0748: real time    1.0749

 eigenvalue-minimisations  :   260
 total energy-change (2. order) : 0.3626433E-04  (-0.1287221E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6332819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8487
  4.1372  0.5495  0.5495  0.5713  0.7747  0.7747  0.8158  0.8158  1.4589  1.4589
  0.9722  1.1986  1.1986  1.8998  1.8998  1.5221  1.5221  1.5527  1.5527  2.7471
  2.7471  2.8085  1.9459  2.2472  2.2472  2.6202  2.6202  2.6237  2.4057  2.4057
  2.5174  2.4129  2.4129  2.1355  2.1809  2.2499

  free energy =  -0.656874111357E+02  energy without entropy=  -0.656969470460E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1550: real time    0.1550
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7656: real time    0.7656
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0571: real time    0.0571
    MIXING:  cpu time    0.0295: real time    0.0295
    --------------------------------------------
      LOOP:  cpu time    1.0092: real time    1.0092

 eigenvalue-minimisations  :   236
 total energy-change (2. order) : 0.2550509E-02  (-0.2471832E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6332721 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8241
  4.1188  0.4604  0.4604  0.7814  0.7814  0.5328  0.6479  1.5352  1.5352  0.8097
  1.0429  1.0429  1.1294  1.4958  1.4958  1.7503  1.7503  1.3938  1.6468  1.6468
  2.8596  2.7257  2.7257  1.9508  2.1775  2.1775  2.6272  2.6272  2.6278  2.2563
  2.2563  2.4082  2.4082  2.2452  2.4182  2.4182  2.5253

  free energy =  -0.656848606263E+02  energy without entropy=  -0.656924499567E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1541: real time    0.1541
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7301: real time    0.7301
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.9720: real time    0.9721

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.2755300E-04  (-0.1721670E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6332767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8137
  4.1194  0.4422  0.4422  0.8281  0.8281  0.5890  0.5890  1.5073  1.5073  0.8740
  0.8740  1.3794  1.3794  1.0580  1.0580  1.2298  1.6575  1.6575  1.6174  1.6174
  2.7387  2.7387  2.8107  2.2053  2.2053  1.9374  1.9374  2.6399  2.6399  2.3122
  2.3122  2.6154  2.6154  2.5405  2.4205  2.4205  2.3498  2.2265

  free energy =  -0.656848881793E+02  energy without entropy=  -0.656923898720E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7573: real time    0.7573
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    1.0063: real time    1.0063

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.9944131E-05  (-0.1242056E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6332753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8171
  4.1341  0.2930  0.5236  0.5236  0.9748  0.9748  0.8797  0.8797  0.7069  1.1544
  1.1544  0.9252  1.1369  1.1369  1.6129  1.6129  1.8311  1.8311  1.5334  1.5334
  1.7675  1.7675  2.7477  2.7477  2.8084  1.9729  2.3175  2.3175  2.6351  2.6351
  2.3559  2.3559  2.6305  2.5958  2.2201  2.4316  2.4316  2.4447  2.3303

  free energy =  -0.656848981234E+02  energy without entropy=  -0.656923325857E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1597: real time    0.1597
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7232: real time    0.7233
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.9691: real time    0.9691

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.5899824E-05  (-0.5866825E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6332723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8368
  3.8559  0.2426  0.6617  0.6617  0.6220  0.6220  1.2714  1.2714  1.4840  1.4840
  0.8715  0.8715  1.1103  1.1103  2.1156  2.1156  1.4580  1.5804  2.7058  2.7058
  1.7960  2.7719  2.6828  2.6828  1.9584  2.1628  2.1628  2.3993  2.3993  2.2035
  2.3774  2.3774  2.5455  2.4725  2.4725

  free energy =  -0.656849040232E+02  energy without entropy=  -0.656922877689E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5759: real time    0.5759
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0647: real time    0.0647
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.8256: real time    0.8256

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.6196595E-05  (-0.1519622E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6332741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8551
  3.9687  0.2440  0.4862  0.4862  1.3032  1.3032  0.8278  0.8278  0.7420  0.7420
  0.9523  1.1985  1.1985  1.5009  1.5009  2.4353  2.4353  1.4316  1.6078  2.8208
  2.8208  1.9529  2.7825  2.0759  2.2056  2.2056  2.4140  2.4140  2.6940  2.6940
  2.3354  2.3354  2.5239  2.5239  2.3597  2.4347

  free energy =  -0.656849102198E+02  energy without entropy=  -0.656922679767E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5817: real time    0.5817
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    0.8255: real time    0.8255

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2559852E-05  (-0.1952603E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6332777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8546
  4.0398  0.3707  0.3707  0.9431  0.9431  1.2726  1.2726  0.7288  0.7288  0.8009
  0.8009  0.9205  1.2182  1.2182  1.5799  1.5799  1.4068  3.0610  3.0610  2.4646
  2.4646  1.6624  1.9640  2.1758  2.1758  2.0975  2.4041  2.4041  2.6698  2.6698
  2.3449  2.3449  2.6095  2.3502  2.4889  2.4889  2.5219

  free energy =  -0.656849127797E+02  energy without entropy=  -0.656922422672E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1799: real time    0.1799
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6012: real time    0.6016
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.8666: real time    0.8671

 eigenvalue-minimisations  :   158
 total energy-change (2. order) :-0.2962181E-05  (-0.2007550E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6332771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8530
  4.0841  0.3382  0.4490  0.4490  1.1661  1.1661  1.3244  1.3244  0.8218  0.8218
  0.7939  0.7939  0.8973  1.1893  1.1893  3.0694  3.0694  1.4664  1.6607  1.6607
  2.0081  2.0081  2.4574  2.4574  1.9849  2.1108  2.4318  2.4318  2.6328  2.6328
  2.6254  2.5600  2.5600  2.2473  2.3480  2.3480  2.4730  2.3604

  free energy =  -0.656849157418E+02  energy without entropy=  -0.656922120496E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5511: real time    0.5512
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7107: real time    0.7108

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.8751099E-06  (-0.6872806E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6332771 magnetization 

  free energy =  -0.656849166170E+02  energy without entropy=  -0.656922116609E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0150: real time    0.0150
    FORNL :  cpu time    0.1626: real time    0.1626
    STRESS:  cpu time    0.5054: real time    0.5056
    FORCOR:  cpu time    0.1657: real time    0.1657
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0294: real time    0.0294
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52513

 E6    (eV) :    -0.3619
 E8    (eV) :    -0.1633
 % E8        : 31.09
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.79190  4805.01492 -5630.89602   100.56043     6.52983    -7.31007
  Hartree  4725.89522  4748.27698 -4569.32731    64.32927     2.66710    -3.27381
  E(xc)    -114.22974  -114.28300  -118.41466     0.35843     0.01594    -0.01750
  Local   -9832.25955 -9894.21917  9799.86883  -162.07791    -8.75471    10.21828
  n-local   -18.25064   -19.90874   -20.66637     1.19833    -0.04695     0.02228
  augment    -2.36639    -2.39791    -2.24307    -0.02230    -0.00127     0.00090
  Kinetic   443.28321   454.37875   532.15405    -9.52841    -0.23600     0.24536
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.19217    -0.08763    -0.00123     0.10554     0.00464    -0.00294
  -------------------------------------------------------------------------------------
  Total     -28.94580   -13.84345    -0.14342    -5.07661     0.17857    -0.11750
  in kB     -82.76329   -39.58188    -0.41008   -14.51530     0.51058    -0.33597
  external pressure =      -40.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.88 kB
  total pressure  =    -40.04 kB
  Total+kin.   -81.987     -37.856      -0.281     -14.596       0.481      -0.388


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.21005064 eV

  energy  without entropy=      -66.21734568  energy(sigma->0) =      -66.21187440
  enthalpy is  TOTEN    =       -66.21001566 eV   P V=        0.00003497

 d Force = 0.3099246E-01[ 0.182E-01, 0.438E-01]  d Energy = 0.3098173E-01 0.107E-04
 d Force = 0.1276990E+01[ 0.123E+01, 0.132E+01]  d Ewald  = 0.1276820E+01 0.170E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1600: real time    0.1600


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.210016  see above
  kinetic energy EKIN   =         0.464264
  kin. lattice  EKIN_LAT=         0.000000  (temperature  448.96 K)
  nose potential ES     =         0.901163
  nose kinetic   EPS    =         3.066718
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777871 eV

  maximum distance moved by ions :      0.49E-02

    WAVPRE:  cpu time    0.0492: real time    0.0492
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0473: real time    0.0473
     LOOP+:  cpu time   12.3095: real time   12.3106


--------------------------------------- Iteration    225(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1739: real time    0.1739
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7019: real time    0.7021
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0576: real time    0.0576
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.9421: real time    0.9423

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.5940948E-01  (-0.1683191E+00)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6322183 magnetization 

  free energy =  -0.657443252184E+02  energy without entropy=  -0.657455207310E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1644: real time    0.1644
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7626: real time    0.7626
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0774: real time    0.0774
    MIXING:  cpu time    0.0365: real time    0.0365
    --------------------------------------------
      LOOP:  cpu time    1.0432: real time    1.0433

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1236785E-02  (-0.2768886E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6321789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8138
  0.1889  3.3911  0.3389  1.2133  1.2133  0.8430  0.8430  0.6638  0.6638  3.0335
  3.0335  0.8746  1.1156  1.1156  1.2765  1.2765  2.4429  2.4429  1.5292  1.7075
  1.7075  1.6751  2.7286  2.1841  2.1841  2.0729  2.0729  2.3873  2.3873  2.6143
  2.5537  2.4692  2.4692  2.3854  2.3854

  free energy =  -0.657455620034E+02  energy without entropy=  -0.657470917738E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1714: real time    0.1714
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.7409: real time    0.7409
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0579: real time    0.0579
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.9973: real time    0.9973

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.1055526E-03  (-0.1671603E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6322235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7927
  3.3798  3.0958  3.0958  0.2598  0.4604  0.4604  0.9479  0.9479  0.5618  2.2601
  2.2601  1.0344  1.0344  0.7761  1.3607  1.3607  0.9018  1.1625  1.1625  1.5073
  1.8277  1.8277  1.6676  2.3081  2.3081  2.6895  2.6895  2.0743  2.0743  2.4439
  2.4439  2.5230  2.5230  2.4635  2.3219  2.3219

  free energy =  -0.657456675560E+02  energy without entropy=  -0.657473006996E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1598
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.8446: real time    0.8446
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0267: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time    1.0914: real time    1.0915

 eigenvalue-minimisations  :   262
 total energy-change (2. order) : 0.3200977E-04  (-0.9297404E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6322209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8009
  3.3354  3.2776  3.2776  0.2253  0.4163  1.0734  1.0734  0.8843  0.8843  0.5815
  0.5815  1.2158  1.2158  0.9183  0.9595  1.1889  1.3786  1.3786  2.1588  2.1588
  1.5162  1.6477  2.0457  2.0457  2.3123  2.3123  2.0509  2.0509  2.6815  2.6815
  2.5493  2.5493  2.4351  2.4351  2.4687  2.3331  2.3331

  free energy =  -0.657456355462E+02  energy without entropy=  -0.657473330184E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1578
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7318: real time    0.7318
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0580: real time    0.0580
    MIXING:  cpu time    0.0296: real time    0.0296
    --------------------------------------------
      LOOP:  cpu time    0.9794: real time    0.9794

 eigenvalue-minimisations  :   222
 total energy-change (2. order) : 0.3791900E-04  (-0.1464454E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6322182 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8116
  3.4110  3.3605  3.3605  0.2321  0.9316  0.9316  0.4055  0.5148  0.5148  1.1119
  1.1119  0.7583  2.0728  2.0728  1.3038  1.3038  0.9988  1.0040  1.1921  1.1921
  2.3172  2.3172  1.5736  1.7556  1.7556  1.8976  2.1860  2.1860  2.7036  2.7036
  2.6359  2.5505  2.5505  2.4419  2.4419  2.3761  2.3321  2.3321

  free energy =  -0.657455976272E+02  energy without entropy=  -0.657473909978E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1583
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.8195: real time    0.8195
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0294: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time    1.0666: real time    1.0666

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.2060755E-04  (-0.1534845E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6322189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8151
  3.3369  3.3369  3.3873  0.2487  0.3957  0.9371  0.9371  0.4933  1.9940  1.9940
  0.7972  0.7972  1.4295  1.4295  0.7647  0.9288  0.9288  1.0064  1.2145  1.2145
  1.4802  1.4802  2.3897  2.3897  1.6586  2.0522  2.0522  2.1994  2.1994  2.7028
  2.7028  2.4673  2.4673  2.6370  2.6370  2.3707  2.4050  2.4050  2.5202

  free energy =  -0.657455770197E+02  energy without entropy=  -0.657474727864E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1571
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7361: real time    0.7361
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9808: real time    0.9809

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.1833393E-04  (-0.7247665E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6322206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7998
  3.8138  0.2770  0.5244  0.5244  0.9359  0.9359  0.8557  0.8557  1.0751  1.0751
  1.0291  1.3359  1.3359  1.5704  1.5704  1.3250  2.4604  2.4604  2.0956  2.0956
  1.6576  1.8317  1.8317  2.9179  1.9656  2.5010  2.5010  2.6471  2.6018  2.6018
  2.5313  2.2992  2.2992  2.2829  2.3711

  free energy =  -0.657455953536E+02  energy without entropy=  -0.657475418565E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1578
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6267: real time    0.6269
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0553
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.8664: real time    0.8669

 eigenvalue-minimisations  :   166
 total energy-change (2. order) :-0.1460552E-04  (-0.1620854E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6322225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8047
  3.7984  0.2586  0.5411  0.5411  0.9656  0.9656  0.8744  0.8744  1.0599  1.0599
  0.9734  1.0578  1.3597  1.3597  2.1993  2.1993  3.0387  3.0387  1.3234  1.8161
  1.8161  1.5937  1.7261  1.7261  2.0135  2.3008  2.3008  2.6443  2.6443  2.5447
  2.5447  2.2699  2.2699  2.4781  2.4363  2.3568

  free energy =  -0.657456099591E+02  energy without entropy=  -0.657475802261E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1557: real time    0.1557
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5607: real time    0.5612
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    0.8008: real time    0.8012

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1224794E-04  (-0.1989893E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6322237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8121
  3.7197  3.2721  3.2721  0.2742  0.3866  1.0668  1.0668  0.8604  0.8604  0.7069
  0.7446  1.0391  1.0391  0.9640  1.2484  1.2484  2.1881  2.1881  1.2652  1.4767
  1.8054  1.8054  1.7510  1.8756  1.8756  2.3733  2.3733  2.6810  2.6303  2.5175
  2.5175  2.5466  2.0993  2.2916  2.2916  2.3947  2.3311

  free energy =  -0.657456222071E+02  energy without entropy=  -0.657476276150E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1580
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5430: real time    0.5431
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0301: real time    0.0301
    --------------------------------------------
      LOOP:  cpu time    0.7884: real time    0.7887

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.8748841E-05  (-0.5999416E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6322238 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8132
  4.3539  0.2868  3.1575  3.1575  0.4821  0.9744  0.9744  0.6439  2.2261  2.2261
  2.6849  2.6128  2.5160  2.5160  2.5400  2.5400  2.3557  2.3557  2.4183  2.3091
  2.3091  1.7370  1.7370  1.9980  1.9980  1.8271  1.8271  0.8818  0.8818  0.9764
  0.9764  0.9534  0.9534  1.0490  1.3107  1.3107  1.3520  1.4899

  free energy =  -0.657456309559E+02  energy without entropy=  -0.657476310212E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1599
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5269: real time    0.5272
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0569: real time    0.0569
    MIXING:  cpu time    0.0297: real time    0.0297
    --------------------------------------------
      LOOP:  cpu time    0.7755: real time    0.7758

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.3596518E-05  (-0.1781348E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6322243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8311
  4.5205  3.5893  0.2654  3.0251  0.5737  0.5737  1.0227  1.0227  2.2301  2.2301
  2.6754  2.6277  2.6277  2.5654  2.5128  2.5128  2.2534  2.2534  2.3256  2.3256
  2.3902  2.3215  1.7415  1.7415  2.1236  1.9074  1.9074  0.8674  0.8674  1.0380
  1.0380  0.9064  0.9064  0.9907  1.3323  1.3323  1.6078  1.4042  1.2568

  free energy =  -0.657456345524E+02  energy without entropy=  -0.657476395842E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1566: real time    0.1566
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5137: real time    0.5138
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.7553: real time    0.7555

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1641516E-05  (-0.1522155E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6322249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8595
  4.7978  3.5703  0.3064  0.6151  0.6151  1.1832  1.1832  1.0126  1.0126  0.8718
  1.6112  1.6112  0.9704  1.0863  1.0863  2.1996  2.1996  1.2987  1.4658  1.4658
  1.7728  1.7728  2.6010  2.6010  2.6927  2.6927  2.3307  2.3307  2.1154  2.1154
  2.0523  2.5770  2.4143  2.4143  2.4354

  free energy =  -0.657456361939E+02  energy without entropy=  -0.657476475187E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(  13)  ---------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1589
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5767: real time    0.5772
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7374: real time    0.7381

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.7515901E-06  (-0.9216762E-08)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6322249 magnetization 

  free energy =  -0.657456369455E+02  energy without entropy=  -0.657476525744E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1632: real time    0.1632
    STRESS:  cpu time    0.4380: real time    0.4381
    FORCOR:  cpu time    0.1654: real time    0.1655
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0249: real time    0.0249
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52632

 E6    (eV) :    -0.3626
 E8    (eV) :    -0.1637
 % E8        : 31.10
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4757.33893  4805.34994 -5630.80631   104.96712     6.87647    -7.61932
  Hartree  4725.03435  4747.77046 -4569.78107    64.80029     2.84160    -3.44688
  E(xc)    -114.19768  -114.23694  -118.37400     0.37152     0.01682    -0.01834
  Local   -9829.10888 -9894.12538  9800.35646  -166.04801    -9.26736    10.69275
  n-local   -18.22655   -19.80344   -20.63116     1.19448    -0.04398     0.02105
  augment    -2.36059    -2.39111    -2.23832    -0.02827    -0.00126     0.00092
  Kinetic   443.67671   453.27868   531.94643   -10.03805    -0.27740     0.27343
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.20310    -0.11753    -0.00123     0.09606     0.00480    -0.00304
  -------------------------------------------------------------------------------------
  Total     -28.66446   -14.89296    -0.14683    -4.68487     0.14967    -0.09943
  in kB     -81.95887   -42.58271    -0.41983   -13.39522     0.42796    -0.28430
  external pressure =      -41.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.92 kB
  total pressure  =    -40.73 kB
  Total+kin.   -81.102     -40.801      -0.301     -13.629       0.441      -0.333


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.27195327 eV

  energy  without entropy=      -66.27396890  energy(sigma->0) =      -66.27245717
  enthalpy is  TOTEN    =       -66.27191829 eV   P V=        0.00003497

 d Force = 0.5961827E-01[ 0.447E-01, 0.745E-01]  d Energy = 0.6190263E-01-0.228E-02
 d Force = 0.2028581E+01[ 0.198E+01, 0.208E+01]  d Ewald  = 0.2028236E+01 0.345E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1602: real time    0.1603


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.271918  see above
  kinetic energy EKIN   =         0.497656
  kin. lattice  EKIN_LAT=         0.000000  (temperature  481.25 K)
  nose potential ES     =         0.917534
  nose kinetic   EPS    =         3.075792
  ---------------------------------------------------
  total energy   ETOTAL =       -61.780937 eV

  maximum distance moved by ions :      0.54E-02

    WAVPRE:  cpu time    0.0361: real time    0.0362
    FEWALD:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.0408: real time    0.0408
     LOOP+:  cpu time   12.9752: real time   12.9781


--------------------------------------- Iteration    226(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1597: real time    0.1597
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6118: real time    0.6120
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8352: real time    0.8353

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.7449585E-01  (-0.1866963E+00)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6306126 magnetization 

  free energy =  -0.658201320448E+02  energy without entropy=  -0.658210505258E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1752: real time    0.1755
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7119: real time    0.7149
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    0.9711: real time    0.9743

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.1260916E-02  (-0.2982027E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6305963 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8258
  4.8020  3.5224  0.2723  0.5268  0.5268  1.0196  1.0196  0.8059  1.2263  1.2263
  0.9524  0.9524  1.0256  1.0256  2.3413  2.3413  1.2279  1.2279  1.5862  1.5862
  1.5451  1.5451  2.0924  2.0924  1.8699  2.7296  2.7296  2.1137  2.1137  2.5080
  2.5080  2.5487  2.4000  2.4000  2.3651  2.3651  2.4151

  free energy =  -0.658213929613E+02  energy without entropy=  -0.658226676272E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7689: real time    0.7691
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0279: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    1.0142: real time    1.0144

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.1551397E-03  (-0.1878284E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6306819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8105
  4.7587  3.7625  0.2749  0.5777  0.5777  0.9510  0.9510  0.8236  0.8236  1.2943
  1.2943  0.9472  1.2035  1.2035  1.0424  1.0910  1.0910  2.3285  2.3285  1.5504
  1.5504  1.5547  1.5547  2.0891  2.0891  2.7717  1.8824  2.7126  2.5204  2.5204
  2.0734  2.0734  2.5561  2.4192  2.4192  2.4245  2.3565  2.3565

  free energy =  -0.658215481010E+02  energy without entropy=  -0.658227177094E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1613
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7964: real time    0.7973
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    1.0448: real time    1.0458

 eigenvalue-minimisations  :   246
 total energy-change (2. order) :-0.6464839E-04  (-0.8528391E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6306856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8170
  4.7123  3.9212  0.2651  1.2859  1.2859  0.6066  0.6066  1.1177  1.1177  0.7039
  0.8524  0.8524  2.3331  2.3331  1.0471  1.0471  1.0952  1.1555  1.4211  1.4211
  1.5412  1.5412  1.5342  1.5342  2.8530  2.1428  2.1428  2.7163  2.5329  2.5329
  1.9732  2.0558  2.0558  2.5620  2.4233  2.4233  2.4210  2.3483  2.3483

  free energy =  -0.658216127493E+02  energy without entropy=  -0.658228086218E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1604
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7095: real time    0.7096
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9540: real time    0.9542

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.2728293E-04  (-0.8810828E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6306852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8597
  4.4241  4.0554  0.4438  0.4438  1.1232  1.1232  0.8015  0.9548  0.9548  0.9507
  0.9507  0.9803  1.2471  1.2471  1.8170  1.8170  1.2554  1.2977  1.7502  1.7502
  2.4773  2.4773  1.9366  1.9366  2.7241  2.7241  2.2518  2.2518  2.0811  2.6252
  2.4963  2.4963  2.5078  2.4081  2.3077

  free energy =  -0.658216400323E+02  energy without entropy=  -0.658227916195E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7969: real time    0.7971
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    1.0375: real time    1.0377

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1387104E-04  (-0.1111374E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6306830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8519
  4.3188  4.1622  0.4586  0.4586  0.8394  0.8394  1.2290  1.2290  0.8032  0.9912
  0.9912  0.9447  0.9447  1.2029  1.2029  1.2910  1.9239  1.9239  1.5424  1.7331
  1.7331  2.3505  2.3505  2.7271  2.7271  2.0301  2.0301  2.1888  2.1888  2.6137
  2.5744  2.4941  2.4941  2.4032  2.3656  2.3656

  free energy =  -0.658216539033E+02  energy without entropy=  -0.658227552047E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1603
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6227: real time    0.6228
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    0.8671: real time    0.8673

 eigenvalue-minimisations  :   174
 total energy-change (2. order) :-0.1785545E-04  (-0.2416384E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6306837 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8612
  4.3255  4.1570  0.3463  0.4826  1.8860  1.8860  1.0113  1.0113  0.7767  0.7767
  1.1418  1.1418  0.9073  1.0329  1.0329  1.2257  1.2257  1.2980  1.4124  1.7336
  1.7336  2.7829  2.7829  2.4181  2.4181  2.0386  2.0386  2.1559  2.1559  2.6075
  2.5734  2.5734  2.1520  2.4539  2.4539  2.3203  2.3935

  free energy =  -0.658216717588E+02  energy without entropy=  -0.658227803421E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1618
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5823: real time    0.5823
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.8303: real time    0.8303

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1266331E-04  (-0.5856367E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6306840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8637
  4.5863  3.8721  0.3481  0.4817  0.9067  0.9067  1.2686  1.2686  0.8081  0.8081
  1.0225  1.0225  0.9133  1.1588  1.1588  1.0903  1.3137  2.4588  2.4588  1.8057
  1.8057  1.6260  1.6260  2.0396  2.0396  2.8881  2.0380  2.2515  2.2515  2.6661
  2.6661  2.5572  2.5572  2.5524  2.3409  2.4360  2.4360  2.3848

  free energy =  -0.658216844221E+02  energy without entropy=  -0.658227829938E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1654: real time    0.1655
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5349: real time    0.5350
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0567: real time    0.0567
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.7878: real time    0.7881

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1177532E-04  (-0.4822059E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6306837 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8548
  4.6332  3.8106  0.2915  3.1729  0.5834  0.5834  1.1709  1.1709  1.0305  1.0305
  0.8335  0.9732  0.9732  0.9950  0.9950  1.1344  1.1344  1.1110  2.0745  2.0745
  1.4765  1.6609  1.6609  2.2842  2.2842  1.9428  1.9428  2.2527  2.2527  2.6561
  2.6561  2.1831  2.5895  2.5611  2.5064  2.5064  2.3641  2.3641  2.4182

  free energy =  -0.658216961974E+02  energy without entropy=  -0.658227901797E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5307: real time    0.5307
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.7739: real time    0.7739

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.3236325E-05  (-0.1038067E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6306835 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9282
  4.4078  3.6027  3.2408  0.3891  0.5540  0.6980  0.9489  0.9489  0.7860  0.9641
  1.1975  1.1975  2.2795  2.2795  1.3154  1.3154  1.3672  1.3672  1.6644  1.6644
  2.4134  2.4134  1.8248  2.6979  1.9578  2.5413  2.5413  2.5299  2.3845  2.3845
  2.4033  2.4033  2.1721  2.2442  2.3855

  free energy =  -0.658216994337E+02  energy without entropy=  -0.658227931733E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1600: real time    0.1600
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5546: real time    0.5549
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0260: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    0.7983: real time    0.7986

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2382049E-05  (-0.1857896E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6306838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9200
  4.8103  3.6151  0.3419  3.2203  0.5537  0.5537  0.6690  0.8125  1.1994  1.1994
  1.0153  1.0153  1.4591  1.4591  1.2434  1.2434  1.3937  1.3937  2.2266  2.2266
  1.7482  1.7482  2.5264  2.5264  2.6821  2.4969  2.4969  2.5460  2.5174  2.5174
  2.1368  2.3807  2.3807  2.1880  2.2882  2.2882

  free energy =  -0.658217018158E+02  energy without entropy=  -0.658228048995E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1632: real time    0.1632
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5871: real time    0.5874
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7523: real time    0.7526

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5030897E-06  (-0.8375307E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6306838 magnetization 

  free energy =  -0.658217023189E+02  energy without entropy=  -0.658228047846E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0559: real time    0.0559
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1673: real time    0.1673
    STRESS:  cpu time    0.4629: real time    0.4630
    FORCOR:  cpu time    0.1653: real time    0.1653
    FORHAR:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0259: real time    0.0259
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52746

 E6    (eV) :    -0.3634
 E8    (eV) :    -0.1640
 % E8        : 31.10
    FORVDW:  cpu time    0.0055: real time    0.0055

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4755.11311  4804.86130 -5630.70841   109.82347     7.14578    -7.83248
  Hartree  4724.08781  4746.90420 -4570.34596    65.20947     2.99776    -3.58639
  E(xc)    -114.14556  -114.17356  -118.31440     0.38717     0.01758    -0.01895
  Local   -9826.09956 -9893.03682  9801.03136  -170.33467    -9.69830    11.04508
  n-local   -18.19333   -19.67643   -20.57335     1.18835    -0.03996     0.01885
  augment    -2.35167    -2.37983    -2.23170    -0.03459    -0.00113     0.00090
  Kinetic   443.88089   452.09333   531.61125   -10.76640    -0.31257     0.29861
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.21564    -0.14652    -0.00123     0.08657     0.00494    -0.00314
  -------------------------------------------------------------------------------------
  Total     -28.54159   -16.17198    -0.15009    -4.44061     0.11410    -0.07753
  in kB     -81.60756   -46.23975    -0.42914   -12.69682     0.32624    -0.22167
  external pressure =      -42.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.00 kB
  total pressure  =    -41.76 kB
  Total+kin.   -80.641     -44.311      -0.322     -13.054       0.361      -0.259


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.34916402 eV

  energy  without entropy=      -66.35026648  energy(sigma->0) =      -66.34943963
  enthalpy is  TOTEN    =       -66.34912904 eV   P V=        0.00003497

 d Force = 0.7740601E-01[ 0.611E-01, 0.937E-01]  d Energy = 0.7721075E-01 0.195E-03
 d Force = 0.2617052E+01[ 0.256E+01, 0.267E+01]  d Ewald  = 0.2616546E+01 0.507E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1637: real time    0.1638


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.349129  see above
  kinetic energy EKIN   =         0.546569
  kin. lattice  EKIN_LAT=         0.000000  (temperature  528.55 K)
  nose potential ES     =         0.933932
  nose kinetic   EPS    =         3.087150
  ---------------------------------------------------
  total energy   ETOTAL =       -61.781479 eV

  maximum distance moved by ions :      0.56E-02

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time   11.8457: real time   11.8519


--------------------------------------- Iteration    227(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6310: real time    0.6311
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8563: real time    0.8564

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.8179452E-01  (-0.2094566E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6287253 magnetization 

  free energy =  -0.659034963368E+02  energy without entropy=  -0.659045536557E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1634: real time    0.1645
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.7437: real time    0.7450
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    0.9931: real time    0.9956

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1633701E-02  (-0.3362216E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6287028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8933
  4.8280  3.6407  0.3308  0.5201  0.5201  3.1248  3.1248  0.7282  0.7282  1.1287
  1.1287  0.8269  0.9159  1.0214  1.0214  1.4980  1.4980  1.3674  1.3674  1.5747
  1.5747  2.1388  2.1388  1.8235  1.8235  2.4615  2.4615  2.6285  2.4336  2.4336
  2.2066  2.2439  2.2439  2.5720  2.5356  2.3831  2.4738  2.4738

  free energy =  -0.659051300383E+02  energy without entropy=  -0.659062386981E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1609
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.8365: real time    0.8365
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0596: real time    0.0596
    MIXING:  cpu time    0.0295: real time    0.0296
    --------------------------------------------
      LOOP:  cpu time    1.0889: real time    1.0891

 eigenvalue-minimisations  :   244
 total energy-change (2. order) :-0.2026724E-03  (-0.2348340E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6288017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8696
  4.9039  3.6914  3.0937  3.0937  0.3249  0.6217  0.6217  0.4697  0.7650  0.7650
  1.1588  1.1588  0.8596  0.9792  0.9792  1.0372  1.5656  1.5656  1.2513  1.3945
  1.4693  2.0754  2.0754  1.6433  2.5141  2.5141  1.8444  1.8444  2.4335  2.4335
  2.1864  2.2331  2.2331  2.5877  2.5877  2.5921  2.4125  2.4815  2.4539

  free energy =  -0.659053327107E+02  energy without entropy=  -0.659065251642E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.7698: real time    0.7698
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0555
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0144: real time    1.0145

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.2528303E-04  (-0.8611434E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6288057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8819
  3.9404  3.9404  0.3159  3.2691  0.6437  0.6437  0.8152  0.8152  1.1092  1.1092
  0.9694  0.9694  1.6994  1.6994  1.2793  1.2793  1.5180  1.5180  1.6137  1.6137
  1.7711  2.0273  2.0273  2.4031  2.4031  2.6929  2.1979  2.5446  2.5446  2.3627
  2.3627  2.4562  2.4562  2.4736  2.3815

  free energy =  -0.659053579937E+02  energy without entropy=  -0.659065497513E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1570
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7580: real time    0.7590
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    0.9980: real time    0.9990

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.2064109E-04  (-0.3901588E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6288089 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9018
  4.0361  4.0361  0.2637  3.4190  0.5805  0.5805  0.6844  0.8950  0.9793  0.9793
  1.0897  1.0897  1.4759  1.4759  1.5821  1.5821  1.3746  1.3746  1.9975  1.9975
  1.6380  1.7632  2.4060  2.4060  2.7084  2.0822  2.0822  2.5376  2.5376  2.4642
  2.4642  2.4762  2.4762  2.3557  2.3557  2.2197

  free energy =  -0.659053786348E+02  energy without entropy=  -0.659065767305E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1602: real time    0.1603
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7892: real time    0.7894
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.9516: real time    0.9518

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.6982023E-06  (-0.6731315E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6288089 magnetization 

  free energy =  -0.659053793330E+02  energy without entropy=  -0.659065440818E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0987: real time    0.0992
    FORLOC:  cpu time    0.0221: real time    0.0221
    FORNL :  cpu time    0.2091: real time    0.2093
    STRESS:  cpu time    0.4457: real time    0.4460
    FORCOR:  cpu time    0.1643: real time    0.1643
    FORHAR:  cpu time    0.0428: real time    0.0428
    MIXING:  cpu time    0.0266: real time    0.0266
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52850

 E6    (eV) :    -0.3641
 E8    (eV) :    -0.1644
 % E8        : 31.11
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4753.09590  4803.75116 -5630.60706   114.80907     7.34757    -7.95179
  Hartree  4723.07819  4745.79213 -4570.98390    65.59793     3.13475    -3.68988
  E(xc)    -114.07879  -114.09703  -118.24094     0.40377     0.01821    -0.01933
  Local   -9823.21424 -9891.24011  9801.83724  -174.73587   -10.05158    11.27115
  n-local   -18.15183   -19.53952   -20.50307     1.18258    -0.03526     0.01546
  augment    -2.34079    -2.36515    -2.22390    -0.04046    -0.00095     0.00091
  Kinetic   443.95234   450.84844   531.18584   -11.51996    -0.34282     0.32488
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.22862    -0.17285    -0.00122     0.07755     0.00510    -0.00323
  -------------------------------------------------------------------------------------
  Total     -28.50549   -17.64058    -0.15466    -4.22539     0.07502    -0.05182
  in kB     -81.50433   -50.43883    -0.44220   -12.08145     0.21449    -0.14815
  external pressure =      -44.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.10 kB
  total pressure  =    -43.03 kB
  Total+kin.   -80.426     -48.305      -0.348     -12.487       0.253      -0.169


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.43388426 eV

  energy  without entropy=      -66.43504900  energy(sigma->0) =      -66.43417544
  enthalpy is  TOTEN    =       -66.43384928 eV   P V=        0.00003497

 d Force = 0.8495690E-01[ 0.672E-01, 0.103E+00]  d Energy = 0.8472024E-01 0.237E-03
 d Force = 0.3026589E+01[ 0.296E+01, 0.310E+01]  d Ewald  = 0.3026005E+01 0.584E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1732: real time    0.1732


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.433849  see above
  kinetic energy EKIN   =         0.600268
  kin. lattice  EKIN_LAT=         0.000000  (temperature  580.48 K)
  nose potential ES     =         0.950363
  nose kinetic   EPS    =         3.101337
  ---------------------------------------------------
  total energy   ETOTAL =       -61.781880 eV

  maximum distance moved by ions :      0.57E-02

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0006: real time    0.0006
    ORTHCH:  cpu time    0.0407: real time    0.0407
     LOOP+:  cpu time    7.1693: real time    7.1743


--------------------------------------- Iteration    228(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1632: real time    0.1633
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6222: real time    0.6238
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.8498: real time    0.8515

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.7969507E-01  (-0.2323259E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6266981 magnetization 

  free energy =  -0.659850737009E+02  energy without entropy=  -0.659862724047E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1577: real time    0.1578
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7444: real time    0.7444
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0577: real time    0.0578
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.9896: real time    0.9898

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1895111E-02  (-0.3884643E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6266289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8583
  4.0694  4.0694  3.5065  0.2717  0.5671  0.5671  0.7213  0.7213  0.8789  0.9210
  0.9210  1.0481  1.0481  1.2552  1.2552  1.7468  1.7468  1.4395  1.4395  1.3607
  1.5935  1.8142  1.8142  1.9411  1.9411  2.3860  2.3860  2.6811  2.5554  2.5554
  2.3716  2.3716  2.5259  2.5259  2.4670  2.4670  2.2794  2.3822

  free energy =  -0.659869688124E+02  energy without entropy=  -0.659882529691E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1621: real time    0.1621
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7158: real time    0.7177
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0293: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    0.9651: real time    0.9669

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.2733848E-03  (-0.2591508E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6267578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8307
  4.1362  4.1362  3.5260  0.2807  0.5817  0.5817  0.6056  0.9806  0.9806  0.7809
  0.7809  1.7049  1.7049  0.9364  0.9989  0.9989  1.0645  1.3352  1.3352  1.4921
  1.4921  1.3762  2.0181  2.0181  1.7906  1.8790  2.4057  2.4057  2.6541  2.5131
  2.5131  2.5147  2.5147  2.4980  2.4980  2.3732  2.3732  2.3092  2.3092

  free energy =  -0.659872421972E+02  energy without entropy=  -0.659884984368E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1582
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8313: real time    0.8313
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    1.0780: real time    1.0781

 eigenvalue-minimisations  :   250
 total energy-change (2. order) :-0.1425136E-04  (-0.8092640E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6267442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8112
  3.8537  0.4619  0.4619  0.9493  0.9493  3.2025  0.6337  1.1015  1.1015  0.8689
  0.8689  0.8935  1.3961  1.3961  1.4449  1.5114  1.6302  1.6302  1.8174  1.8174
  2.6896  2.6896  1.8190  2.0859  2.0859  2.2985  2.2985  2.5272  2.5272  2.5711
  2.4958  2.3976  2.3976  2.2101  2.3069

  free energy =  -0.659872564486E+02  energy without entropy=  -0.659885169657E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1624
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6966: real time    0.6966
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.9447: real time    0.9448

 eigenvalue-minimisations  :   208
 total energy-change (2. order) : 0.5842016E-05  (-0.3148314E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6267421 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8141
  3.8720  0.8166  0.8166  0.4500  3.2097  0.5486  0.7411  0.7411  0.7987  1.0255
  1.0255  1.3051  1.3051  1.3674  1.3674  1.6369  1.6369  1.5129  1.6947  1.7329
  1.7329  2.1228  2.1228  2.2923  2.2923  2.6122  2.6122  2.6485  2.6485  2.5693
  2.2039  2.2039  2.4873  2.3992  2.3992  2.3557

  free energy =  -0.659872506065E+02  energy without entropy=  -0.659885182086E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1576
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5589: real time    0.5589
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0784: real time    0.0784
    MIXING:  cpu time    0.0298: real time    0.0298
    --------------------------------------------
      LOOP:  cpu time    0.8266: real time    0.8267

 eigenvalue-minimisations  :   150
 total energy-change (2. order) :-0.7136042E-05  (-0.2458615E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6267415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8247
  4.0089  3.6138  0.4513  0.5459  0.7187  0.7187  0.7867  0.7867  0.7724  0.7724
  1.0374  1.0374  2.4091  2.4091  1.3619  1.3619  1.4978  1.4978  1.4386  1.6742
  1.6742  2.6682  2.6682  1.7299  1.9427  1.9427  2.1011  2.1011  2.6000  2.6000
  2.4291  2.4291  2.5357  2.4143  2.3761  2.2289  2.1720

  free energy =  -0.659872577426E+02  energy without entropy=  -0.659885272183E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1712: real time    0.1713
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5514: real time    0.5514
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0310: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time    0.8118: real time    0.8119

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.8170310E-05  (-0.5508946E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6267411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8211
  4.1089  3.6173  0.4057  0.5554  0.5554  0.6768  0.6768  0.7857  0.7857  1.0010
  1.0010  1.1283  1.1283  1.2996  1.7005  1.7005  1.5996  1.5996  1.4115  1.5056
  1.5056  2.3681  2.3681  1.7498  2.1025  2.1025  2.7094  2.7094  2.4496  2.4496
  2.5858  2.5858  2.2346  2.3292  2.3292  2.3671  2.5057  2.5057

  free energy =  -0.659872659129E+02  energy without entropy=  -0.659885359439E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1608
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5249: real time    0.5250
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6879: real time    0.6879

 eigenvalue-minimisations  :   136
 total energy-change (2. order) : 0.7643375E-06  (-0.2366843E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6267411 magnetization 

  free energy =  -0.659872651486E+02  energy without entropy=  -0.659885350609E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1666: real time    0.1666
    STRESS:  cpu time    0.4374: real time    0.4374
    FORCOR:  cpu time    0.1630: real time    0.1630
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0317: real time    0.0317
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52940

 E6    (eV) :    -0.3647
 E8    (eV) :    -0.1647
 % E8        : 31.11
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4751.28600  4802.21430 -5630.50734   119.63255     7.49683    -7.98107
  Hartree  4722.05855  4744.51567 -4571.66134    65.96500     3.25313    -3.75722
  E(xc)    -114.00294  -114.01262  -118.15912     0.42041     0.01874    -0.01947
  Local   -9820.50666 -9888.95594  9802.72201  -179.03109   -10.33821    11.37402
  n-local   -18.10502   -19.39879   -20.42533     1.17865    -0.03029     0.01111
  augment    -2.32884    -2.34859    -2.21535    -0.04532    -0.00082     0.00100
  Kinetic   443.93088   449.59622   530.70654   -12.26708    -0.36682     0.35097
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.24097    -0.19513    -0.00122     0.06932     0.00529    -0.00330
  -------------------------------------------------------------------------------------
  Total     -28.52665   -19.20253    -0.15880    -4.07755     0.03786    -0.02397
  in kB     -81.56484   -54.90484    -0.45405   -11.65874     0.10824    -0.06853
  external pressure =      -45.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.20 kB
  total pressure  =    -44.44 kB
  Total+kin.   -80.392     -52.551      -0.373     -12.013       0.137      -0.068


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.51666405 eV

  energy  without entropy=      -66.51793397  energy(sigma->0) =      -66.51698153
  enthalpy is  TOTEN    =       -66.51662908 eV   P V=        0.00003497

 d Force = 0.8301954E-01[ 0.643E-01, 0.102E+00]  d Energy = 0.8277980E-01 0.240E-03
 d Force = 0.3247579E+01[ 0.316E+01, 0.333E+01]  d Ewald  = 0.3247032E+01 0.547E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.516629  see above
  kinetic energy EKIN   =         0.649287
  kin. lattice  EKIN_LAT=         0.000000  (temperature  627.88 K)
  nose potential ES     =         0.966837
  nose kinetic   EPS    =         3.118357
  ---------------------------------------------------
  total energy   ETOTAL =       -61.782148 eV

  maximum distance moved by ions :      0.55E-02

    WAVPRE:  cpu time    0.0413: real time    0.0413
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0466: real time    0.0466
     LOOP+:  cpu time    8.3171: real time    8.3216


--------------------------------------- Iteration    229(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1570
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6516: real time    0.6517
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8719: real time    0.8719

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.6960686E-01  (-0.2519536E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6245681 magnetization 

  free energy =  -0.660568727764E+02  energy without entropy=  -0.660581531203E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1754: real time    0.1755
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7369: real time    0.7369
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0272: real time    0.0272
    --------------------------------------------
      LOOP:  cpu time    0.9969: real time    0.9971

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.2080604E-02  (-0.4446256E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6244856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8460
  4.0047  0.4398  0.4887  3.2782  0.7248  0.7248  0.8144  0.9971  0.9971  1.0151
  1.1874  1.1874  1.3998  1.3998  1.3566  1.8361  1.8361  1.5287  1.6269  1.9767
  1.9767  1.9068  2.7638  2.6539  2.6539  2.1097  2.3939  2.3939  2.6020  2.3578
  2.3578  2.4376  2.4376  2.4625  2.2818

  free energy =  -0.660589533803E+02  energy without entropy=  -0.660602713796E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7205: real time    0.7205
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0569: real time    0.0569
    MIXING:  cpu time    0.0256: real time    0.0256
    --------------------------------------------
      LOOP:  cpu time    0.9626: real time    0.9626

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.2937490E-03  (-0.3011183E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6246284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8207
  4.0093  3.3010  0.4247  0.6874  0.6874  0.5884  0.7584  0.8419  0.9374  1.1585
  1.1585  1.2428  1.2428  1.3325  1.3325  1.8169  1.8169  1.9506  1.9506  2.7618
  2.6073  2.6073  2.6271  2.3463  2.3463  2.3767  2.3767  2.4610  2.4372  2.4372
  2.1145  1.8758  2.2946  1.4922  1.5842  1.5621

  free energy =  -0.660592471293E+02  energy without entropy=  -0.660605707923E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7606: real time    0.7606
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0270: real time    0.0270
    --------------------------------------------
      LOOP:  cpu time    1.0050: real time    1.0051

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1806716E-04  (-0.7666955E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6246154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8054
  4.0032  3.3374  0.4067  0.5425  0.5425  0.8005  0.8005  0.7374  1.5924  1.5924
  0.8989  0.9834  1.3379  1.3379  1.2036  1.3228  1.3228  1.5640  1.5640  1.5940
  1.9535  1.9535  1.7488  1.7971  2.7481  2.6106  2.6106  2.6377  2.3862  2.3862
  2.1192  2.3991  2.3991  2.4487  2.4487  2.2969  2.3702

  free energy =  -0.660592651965E+02  energy without entropy=  -0.660605873733E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1532: real time    0.1532
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6473: real time    0.6473
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0276: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.8840: real time    0.8840

 eigenvalue-minimisations  :   190
 total energy-change (2. order) :-0.7817212E-05  (-0.1798329E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6246150 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8109
  4.1339  3.3512  0.4276  0.6454  0.6656  0.6656  0.7806  0.7806  0.7766  0.9130
  1.7342  1.7342  1.0249  1.3464  1.3464  1.2879  1.2879  1.3063  1.5071  1.5071
  1.9700  1.9700  1.6817  1.7678  2.7556  2.6367  2.6367  2.6355  2.3949  2.3949
  2.0898  2.5062  2.4397  2.4397  2.3085  2.3085  2.2623  2.3932

  free energy =  -0.660592730137E+02  energy without entropy=  -0.660605943780E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1560: real time    0.1560
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5566: real time    0.5566
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0295: real time    0.0295
    --------------------------------------------
      LOOP:  cpu time    0.8007: real time    0.8007

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.3429085E-05  (-0.3684454E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6246143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7998
  4.1346  3.3518  0.4480  0.5454  0.6866  0.6866  0.7161  0.8954  0.8954  0.8984
  0.9124  1.3335  1.3335  1.7118  1.7118  1.1191  1.2973  1.2973  1.2739  1.5432
  1.5432  1.9547  1.9547  1.7625  1.8134  2.7585  2.6684  2.6684  2.4447  2.4447
  2.3244  2.3244  2.1467  2.5814  2.4658  2.4658  2.4462  2.3162  2.3162

  free energy =  -0.660592764428E+02  energy without entropy=  -0.660605985858E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1568: real time    0.1568
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5407: real time    0.5407
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.7833: real time    0.7833

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1789402E-05  (-0.2414178E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6246146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8247
  3.8694  0.5046  0.5046  0.6518  0.7909  0.7909  0.7994  1.0594  1.0594  1.5274
  1.5274  1.0733  1.3372  1.4088  1.4088  1.4488  1.9803  1.9803  1.8159  1.8583
  1.8583  2.8231  2.3388  2.3388  2.7146  2.6079  2.6079  2.1694  2.2935  2.2935
  2.5012  2.5012  2.4938  2.4938  2.4312

  free energy =  -0.660592782322E+02  energy without entropy=  -0.660606003571E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.4796: real time    0.4797
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.7189: real time    0.7189

 eigenvalue-minimisations  :   118
 total energy-change (2. order) :-0.1190050E-05  (-0.1123545E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6246151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8242
  3.8878  0.5134  0.5134  0.7315  0.7315  0.7382  0.8160  1.3196  1.3196  1.0500
  1.0500  1.0754  1.2815  1.2815  2.9437  1.4538  1.6126  1.6126  2.0226  2.0226
  1.8903  1.8903  1.8774  2.7865  2.1254  2.3159  2.3159  2.5890  2.5890  2.6416
  2.3516  2.3516  2.4969  2.4969  2.4177  2.5591

  free energy =  -0.660592794222E+02  energy without entropy=  -0.660606013999E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1543: real time    0.1543
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.4899: real time    0.4899
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6462: real time    0.6462

 eigenvalue-minimisations  :   124
 total energy-change (2. order) :-0.7626591E-06  (-0.6554638E-08)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6246151 magnetization 

  free energy =  -0.660592801849E+02  energy without entropy=  -0.660606020557E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0540: real time    0.0540
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1632: real time    0.1632
    STRESS:  cpu time    0.4404: real time    0.4404
    FORCOR:  cpu time    0.1628: real time    0.1629
    FORHAR:  cpu time    0.0437: real time    0.0437
    MIXING:  cpu time    0.0262: real time    0.0262
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53011

 E6    (eV) :    -0.3652
 E8    (eV) :    -0.1649
 % E8        : 31.12
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4749.69924  4800.42216 -5630.41433   124.06533     7.60992    -7.92667
  Hartree  4721.08204  4743.13920 -4572.34614    66.28139     3.35312    -3.78928
  E(xc)    -113.92353  -113.92568  -118.07438     0.43624     0.01918    -0.01937
  Local   -9818.04699 -9886.36204  9803.63378  -183.00342   -10.57010    11.36088
  n-local   -18.05602   -19.26004   -20.34487     1.17648    -0.02554     0.00614
  augment    -2.31646    -2.33126    -2.20656    -0.04883    -0.00066     0.00110
  Kinetic   443.85005   448.39044   530.20840   -12.97901    -0.38384     0.37435
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25180    -0.21239    -0.00121     0.06202     0.00554    -0.00335
  -------------------------------------------------------------------------------------
  Total     -28.58112   -20.75726    -0.16294    -4.00980     0.00761     0.00379
  in kB     -81.72058   -59.35021    -0.46589   -11.46503     0.02177     0.01085
  external pressure =      -47.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.29 kB
  total pressure  =    -45.89 kB
  Total+kin.   -80.480     -56.801      -0.398     -11.672       0.032       0.035


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.58939396 eV

  energy  without entropy=      -66.59071583  energy(sigma->0) =      -66.58972443
  enthalpy is  TOTEN    =       -66.58935899 eV   P V=        0.00003497

 d Force = 0.7293668E-01[ 0.534E-01, 0.924E-01]  d Energy = 0.7272991E-01 0.207E-03
 d Force = 0.3286301E+01[ 0.319E+01, 0.339E+01]  d Ewald  = 0.3285888E+01 0.413E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1570


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.589359  see above
  kinetic energy EKIN   =         0.685933
  kin. lattice  EKIN_LAT=         0.000000  (temperature  663.32 K)
  nose potential ES     =         0.983358
  nose kinetic   EPS    =         3.137761
  ---------------------------------------------------
  total energy   ETOTAL =       -61.782306 eV

  maximum distance moved by ions :      0.52E-02

    WAVPRE:  cpu time    0.0366: real time    0.0366
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time    8.8108: real time    8.8112


--------------------------------------- Iteration    230(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6105: real time    0.6106
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.8326: real time    0.8327

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.5297918E-01  (-0.2654633E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6224913 magnetization 

  free energy =  -0.661122585986E+02  energy without entropy=  -0.661135936294E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1514: real time    0.1514
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7218: real time    0.7218
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.9565: real time    0.9565

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.2091626E-02  (-0.4903135E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6224232 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8041
  3.9037  0.4401  0.4401  0.5340  1.4143  1.4143  0.7956  0.7956  0.7712  0.8859
  0.9540  1.1947  1.1947  1.1171  1.1171  3.0661  1.4522  1.4522  2.8789  1.7770
  1.7770  1.7769  1.9748  1.9748  1.9285  2.2597  2.2597  2.1708  2.1708  2.6861
  2.5902  2.5902  2.5439  2.5439  2.4674  2.4674  2.4222  2.3518

  free energy =  -0.661143502246E+02  energy without entropy=  -0.661157012616E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1578
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7647: real time    0.7648
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0302: real time    0.0302
    --------------------------------------------
      LOOP:  cpu time    1.0094: real time    1.0095

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.3317755E-03  (-0.3364333E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6225808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7842
  3.9076  0.4058  0.4058  0.5653  0.7456  0.7456  0.7527  0.8622  0.9295  0.9295
  1.1990  1.1990  1.4628  1.4628  1.1244  1.1244  3.0598  1.4409  1.4409  2.9224
  1.7738  1.8512  1.8512  1.9811  1.9811  1.9357  2.6892  2.5857  2.5857  2.2532
  2.2532  2.1825  2.1825  2.5355  2.5355  2.4534  2.4534  2.4690  2.3441

  free energy =  -0.661146820001E+02  energy without entropy=  -0.661160307331E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7986: real time    0.7986
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0416: real time    1.0416

 eigenvalue-minimisations  :   250
 total energy-change (2. order) :-0.1259790E-04  (-0.1040095E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6225642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7892
  3.8276  0.4159  1.0150  1.0150  0.5956  0.5956  0.7555  0.7555  1.0496  1.0496
  3.0646  1.1697  1.1697  1.1322  1.2531  1.4559  1.4559  1.7659  1.7659  2.6881
  2.6881  2.6599  2.5439  2.5439  2.1972  2.1972  1.8651  1.8651  2.4602  2.4602
  2.3920  2.3920  2.1086  2.1086  2.1439

  free energy =  -0.661146945980E+02  energy without entropy=  -0.661160440408E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1597: real time    0.1597
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6367: real time    0.6367
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    0.8775: real time    0.8775

 eigenvalue-minimisations  :   186
 total energy-change (2. order) :-0.5910212E-05  (-0.1821331E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6225624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8119
  3.8326  0.4576  0.4576  0.9469  0.9469  0.6287  0.7764  0.7764  0.8405  1.1268
  1.2684  1.2684  1.2578  1.2578  1.5328  1.5328  3.0728  1.7724  1.7724  2.7677
  2.7677  1.8330  1.8330  2.0224  2.0224  2.6549  2.2473  2.2473  2.2209  2.2209
  2.5543  2.5543  2.4780  2.4780  2.3995  2.3995

  free energy =  -0.661147005082E+02  energy without entropy=  -0.661160508321E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5195: real time    0.5195
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.7616: real time    0.7616

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.3329804E-05  (-0.8732113E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6225589 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8105
  3.8854  0.4657  0.4657  3.1330  0.7181  0.7181  0.7120  0.7120  1.1838  1.1838
  0.9753  0.9753  1.2129  1.2129  1.4384  1.4384  2.8316  2.8316  1.4146  1.7315
  1.7315  2.6657  2.0054  2.0054  2.5261  2.5261  2.5190  2.3304  2.3304  2.4356
  2.4356  2.3897  1.7584  1.9318  1.9318  2.1135  2.1135

  free energy =  -0.661147038380E+02  energy without entropy=  -0.661160547595E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5713: real time    0.5714
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.8137: real time    0.8139

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2379054E-05  (-0.3523970E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6225575 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8234
  3.8910  0.4128  3.1848  0.5067  0.9084  0.9084  0.6671  0.7794  0.7794  0.8035
  1.0186  1.0186  2.8875  2.8114  2.8114  1.2568  1.2568  1.4327  1.4327  1.8297
  1.8297  1.6315  1.6315  2.5529  2.5529  2.4793  2.4572  2.4572  2.3830  2.3830
  2.3001  2.3001  1.6955  1.9348  1.9348  2.1176  2.1176  1.9347

  free energy =  -0.661147062170E+02  energy without entropy=  -0.661160575153E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1535: real time    0.1535
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5005: real time    0.5007
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0293: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    0.7416: real time    0.7418

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.2542436E-05  (-0.1775704E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6225567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8295
  3.9319  3.5531  0.4059  0.5067  0.6755  0.7654  0.7654  0.9123  0.9123  0.8017
  0.9311  1.0727  1.0727  1.2435  1.2435  1.5181  1.5181  2.9141  2.8567  2.8567
  1.6050  1.6050  1.7607  1.7607  1.9465  1.9465  2.1878  2.1878  2.4622  2.4622
  2.4416  2.4416  2.5055  2.5055  2.4150  2.4150  2.1518  2.1518  1.9410

  free energy =  -0.661147087595E+02  energy without entropy=  -0.661160600251E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1786: real time    0.1786
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5351: real time    0.5352
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0273: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    0.7996: real time    0.7997

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1377915E-05  (-0.1280844E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6225564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9009
  3.9713  3.4399  0.3266  0.5579  0.7637  0.7637  0.7152  1.1463  1.1463  3.0661
  1.0991  1.0991  1.2737  1.2737  1.4583  1.4583  1.7754  1.7754  1.7467  2.0101
  2.0101  2.6790  2.6790  2.6151  2.4643  2.4643  2.2552  2.2552  2.4679  2.4679
  2.3670  2.3670  2.1823  2.1823  2.2077

  free energy =  -0.661147101374E+02  energy without entropy=  -0.661160613377E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1603
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5253: real time    0.5257
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6876: real time    0.6880

 eigenvalue-minimisations  :   124
 total energy-change (2. order) :-0.3742894E-06  (-0.4329116E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6225564 magnetization 

  free energy =  -0.661147105117E+02  energy without entropy=  -0.661160616518E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1627: real time    0.1627
    STRESS:  cpu time    0.4398: real time    0.4398
    FORCOR:  cpu time    0.1648: real time    0.1648
    FORHAR:  cpu time    0.0427: real time    0.0429
    MIXING:  cpu time    0.0258: real time    0.0258
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53064

 E6    (eV) :    -0.3655
 E8    (eV) :    -0.1651
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4748.36383  4798.51178 -5630.33280   127.95867     7.70067    -7.79831
  Hartree  4720.20386  4741.72456 -4573.01190    66.53680     3.43517    -3.78925
  E(xc)    -113.84569  -113.84139  -117.99184     0.45072     0.01955    -0.01907
  Local   -9815.91651 -9883.60542  9804.52800  -186.50871   -10.75792    11.24534
  n-local   -18.00758   -19.12741   -20.26576     1.17538    -0.02137     0.00095
  augment    -2.30429    -2.31389    -2.19816    -0.05117    -0.00049     0.00117
  Kinetic   443.74191   447.27760   529.72636   -13.63277    -0.39419     0.39275
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26049    -0.22413    -0.00120     0.05566     0.00584    -0.00338
  -------------------------------------------------------------------------------------
  Total     -28.64260   -22.21595    -0.16495    -4.01542    -0.01275     0.03021
  in kB     -81.89637   -63.52098    -0.47163   -11.48108    -0.03645     0.08637
  external pressure =      -48.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.34 kB
  total pressure  =    -47.29 kB
  Total+kin.   -80.617     -60.837      -0.416     -11.468      -0.046       0.133


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.64534626 eV

  energy  without entropy=      -66.64669740  energy(sigma->0) =      -66.64568405
  enthalpy is  TOTEN    =       -66.64531129 eV   P V=        0.00003497

 d Force = 0.5611879E-01[ 0.361E-01, 0.761E-01]  d Energy = 0.5595230E-01 0.166E-03
 d Force = 0.3164489E+01[ 0.305E+01, 0.328E+01]  d Ewald  = 0.3164259E+01 0.230E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1609: real time    0.1609


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.645311  see above
  kinetic energy EKIN   =         0.704314
  kin. lattice  EKIN_LAT=         0.000000  (temperature  681.10 K)
  nose potential ES     =         0.999933
  nose kinetic   EPS    =         3.158735
  ---------------------------------------------------
  total energy   ETOTAL =       -61.782330 eV

  maximum distance moved by ions :      0.47E-02


 mean value of Nose-termostat <S>:     1.519 mean value of <T> :   546.326
 mean temperature <T/S>/<1/S>  :   542.907

    WAVPRE:  cpu time    0.0349: real time    0.0349
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0378: real time    0.0378
     LOOP+:  cpu time    9.6741: real time    9.6755


--------------------------------------- Iteration    231(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6374: real time    0.6378
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8613: real time    0.8617

 eigenvalue-minimisations  :   182
 total energy-change (2. order) :-0.3164271E-01  (-0.2706707E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6205740 magnetization 

  free energy =  -0.661463528475E+02  energy without entropy=  -0.661477281839E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1683: real time    0.1683
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7504: real time    0.7507
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0038: real time    1.0041

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1936919E-02  (-0.5155118E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6205419 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9019
  4.6604  3.6102  0.3701  0.4431  0.7427  0.7427  0.6790  0.8119  1.0700  1.0700
  0.9825  1.1163  1.3121  1.3121  3.0729  1.4942  1.4942  1.7137  1.7137  1.7502
  2.0388  2.0388  2.2929  2.2929  2.4396  2.4396  2.6836  2.6836  2.5963  2.5963
  2.3995  2.3995  2.1393  2.2337  2.2337  2.3028  2.3990

  free energy =  -0.661482897667E+02  energy without entropy=  -0.661496624565E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1630: real time    0.1630
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7898: real time    0.7899
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0559
    MIXING:  cpu time    0.0278: real time    0.0283
    --------------------------------------------
      LOOP:  cpu time    1.0383: real time    1.0391

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.3492643E-03  (-0.3560732E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6206731 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8793
  4.6658  3.6759  0.3598  0.4951  0.6210  0.6210  0.6769  0.8834  0.8834  1.0676
  1.0676  0.9926  3.0545  1.2706  1.2706  1.2756  1.4748  1.4748  1.7280  1.7280
  1.7510  2.0440  2.0440  2.3018  2.3018  2.6937  2.6937  2.4261  2.4261  2.5916
  2.5916  2.4352  2.4352  2.1475  2.2426  2.2426  2.3789  2.3789

  free energy =  -0.661486390310E+02  energy without entropy=  -0.661500115302E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1632: real time    0.1636
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8337: real time    0.8340
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0566
    MIXING:  cpu time    0.0299: real time    0.0300
    --------------------------------------------
      LOOP:  cpu time    1.0854: real time    1.0863

 eigenvalue-minimisations  :   250
 total energy-change (2. order) :-0.2230569E-04  (-0.1148794E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6206615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8750
  4.6917  3.6743  0.3632  0.4754  0.5555  0.6946  0.7816  0.7816  1.0482  1.0482
  1.0738  1.0738  0.9947  3.0542  1.3224  1.3224  1.2912  1.4493  1.8169  1.8169
  1.9092  1.9092  1.8427  1.8427  2.3460  2.3460  2.6988  2.6988  2.4414  2.4414
  2.5737  2.5737  2.4584  2.4584  2.1832  2.1832  2.1513  2.3682  2.3682

  free energy =  -0.661486613367E+02  energy without entropy=  -0.661500329148E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6525: real time    0.6526
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0284: real time    0.0284
    --------------------------------------------
      LOOP:  cpu time    0.8997: real time    0.8998

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.5106722E-05  (-0.2017727E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6206597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8512
  4.4687  0.3505  0.5701  0.6950  0.6950  0.6989  1.4518  1.4518  1.0123  1.0123
  1.2118  1.2118  1.1503  1.2747  2.9215  1.9125  1.9125  1.8602  1.8602  1.7544
  2.1093  2.1093  1.9686  2.7022  2.4828  2.4828  2.1788  2.1788  2.6118  2.5080
  2.5080  2.3661  2.3661  2.2933  2.4500

  free energy =  -0.661486664434E+02  energy without entropy=  -0.661500378039E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1634: real time    0.1634
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5423: real time    0.5426
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    0.7888: real time    0.7891

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1884197E-05  (-0.2985844E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6206594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8454
  4.4580  0.3781  1.4507  1.4507  0.5249  0.6986  0.6986  0.7089  0.9711  0.9711
  1.2014  1.2014  1.1419  1.2820  1.2820  2.9183  1.8907  1.8907  2.1635  2.1635
  1.7884  1.8829  1.8829  2.7059  2.5273  2.5273  2.1558  2.1558  2.6148  2.5206
  2.5206  2.2875  2.2875  2.4753  2.2906  2.3662

  free energy =  -0.661486683276E+02  energy without entropy=  -0.661500398545E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1604
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5414: real time    0.5414
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0267: real time    0.0268
    --------------------------------------------
      LOOP:  cpu time    0.7868: real time    0.7871

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1309050E-05  (-0.1063548E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6206598 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8371
  4.4710  0.3812  0.4677  0.7343  0.7343  0.6558  1.4273  1.4273  0.8521  1.0448
  1.0448  1.1069  1.2342  1.2342  2.9760  1.5983  1.5983  1.6665  1.6665  1.8958
  1.8958  1.8923  2.1857  2.1857  2.6626  2.6626  2.5090  2.5090  2.5624  2.5624
  2.2017  2.2017  2.3196  2.3196  2.3999  2.3999  2.2853

  free energy =  -0.661486696366E+02  energy without entropy=  -0.661500410311E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1747: real time    0.1747
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5721: real time    0.5722
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7487: real time    0.7489

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.2494553E-06  (-0.6170327E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6206598 magnetization 

  free energy =  -0.661486698861E+02  energy without entropy=  -0.661500411627E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0558: real time    0.0558
    FORLOC:  cpu time    0.0121: real time    0.0121
    FORNL :  cpu time    0.1629: real time    0.1630
    STRESS:  cpu time    0.4403: real time    0.4405
    FORCOR:  cpu time    0.1663: real time    0.1663
    FORHAR:  cpu time    0.0434: real time    0.0434
    MIXING:  cpu time    0.0270: real time    0.0270
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53096

 E6    (eV) :    -0.3657
 E8    (eV) :    -0.1653
 % E8        : 31.13
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4747.31237  4796.58099 -5630.26690   131.24278     7.77760    -7.60947
  Hartree  4719.46673  4740.31438 -4573.63457    66.71575     3.49923    -3.76165
  E(xc)    -113.77393  -113.76434  -117.91603     0.46350     0.01986    -0.01858
  Local   -9814.18759 -9880.78213  9805.36390  -189.45506   -10.90798    11.04571
  n-local   -17.96121   -19.00391   -20.19074     1.17397    -0.01805    -0.00402
  augment    -2.29326    -2.29786    -2.19050    -0.05260    -0.00042     0.00119
  Kinetic   443.62778   446.29745   529.28549   -14.21110    -0.39857     0.40422
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26667    -0.23042    -0.00119     0.05016     0.00618    -0.00340
  -------------------------------------------------------------------------------------
  Total     -28.69343   -23.50347    -0.16820    -4.07260    -0.02216     0.05399
  in kB     -82.04171   -67.20230    -0.48091   -11.64459    -0.06336     0.15438
  external pressure =      -49.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.35 kB
  total pressure  =    -48.55 kB
  Total+kin.   -80.754     -64.473      -0.436     -11.378      -0.090       0.221


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.67963449 eV

  energy  without entropy=      -66.68100577  energy(sigma->0) =      -66.67997731
  enthalpy is  TOTEN    =       -66.67959952 eV   P V=        0.00003497

 d Force = 0.3440501E-01[ 0.142E-01, 0.546E-01]  d Energy = 0.3428823E-01 0.117E-03
 d Force = 0.2916398E+01[ 0.279E+01, 0.304E+01]  d Ewald  = 0.2916349E+01 0.490E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.679600  see above
  kinetic energy EKIN   =         0.700655
  kin. lattice  EKIN_LAT=         0.000000  (temperature  677.56 K)
  nose potential ES     =         1.016563
  nose kinetic   EPS    =         3.180188
  ---------------------------------------------------
  total energy   ETOTAL =       -61.782193 eV

  maximum distance moved by ions :      0.42E-02

    WAVPRE:  cpu time    0.0387: real time    0.0387
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0384: real time    0.0384
     LOOP+:  cpu time    8.3666: real time    8.3701


--------------------------------------- Iteration    232(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1645: real time    0.1645
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6650: real time    0.6671
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8952: real time    0.8973

 eigenvalue-minimisations  :   182
 total energy-change (2. order) :-0.8123115E-02  (-0.2661228E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6188694 magnetization 

  free energy =  -0.661567927521E+02  energy without entropy=  -0.661581844792E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7405: real time    0.7408
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0576: real time    0.0576
    MIXING:  cpu time    0.0300: real time    0.0300
    --------------------------------------------
      LOOP:  cpu time    0.9874: real time    0.9877

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1627508E-02  (-0.5116569E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6188836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8014
  4.4402  0.3472  0.5546  0.7094  0.7094  0.6372  0.7370  0.9520  0.9520  1.3564
  1.3564  0.9407  1.0609  1.2038  1.2038  2.9231  1.5665  1.5665  1.8660  1.8660
  1.6140  2.7890  1.8723  1.8723  2.6839  2.5613  2.5545  2.5545  2.4378  2.4378
  2.2102  2.2102  1.9575  2.2099  2.2099  2.2699  2.2699  2.3464  2.2441

  free energy =  -0.661584202599E+02  energy without entropy=  -0.661597956178E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1605
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7459: real time    0.7478
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9926: real time    0.9945

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.3570892E-03  (-0.3587204E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6190064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8218
  3.9176  0.3672  1.3148  1.3148  0.6015  0.6015  0.8244  0.8244  0.8262  1.0504
  1.0504  1.2198  1.2198  1.2394  1.7120  1.7120  1.6108  1.7391  2.8019  2.7233
  2.7233  1.8979  2.1908  2.1908  2.0272  2.6541  2.4655  2.4655  2.3303  2.3303
  2.5462  2.4633  2.3330  2.2374  2.2374

  free energy =  -0.661587773492E+02  energy without entropy=  -0.661601527995E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1584
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7842: real time    0.7844
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    1.0251: real time    1.0254

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.1701874E-04  (-0.1170211E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6189962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8105
  3.9696  1.3431  1.3431  0.3682  0.5385  0.6728  0.8103  0.8103  1.0053  1.0053
  0.8933  1.1718  1.1718  1.3229  1.3229  1.5887  1.5887  1.6522  1.7845  2.7490
  2.7490  2.7567  2.7310  2.1034  2.1034  1.9950  2.1217  2.5386  2.4073  2.4073
  2.3721  2.3721  2.4613  2.3379  2.3050  2.3050

  free energy =  -0.661587943679E+02  energy without entropy=  -0.661601703117E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1571
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6920: real time    0.6921
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.8511: real time    0.8513

 eigenvalue-minimisations  :   202
 total energy-change (2. order) : 0.1205331E-06  (-0.1894327E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6189962 magnetization 

  free energy =  -0.661587942474E+02  energy without entropy=  -0.661601701041E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0563: real time    0.0563
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1629: real time    0.1630
    STRESS:  cpu time    0.4556: real time    0.4557
    FORCOR:  cpu time    0.1749: real time    0.1749
    FORHAR:  cpu time    0.0427: real time    0.0427
    MIXING:  cpu time    0.0276: real time    0.0276
    OFIELD:  cpu time    0.0001: real time    0.0001

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53111

 E6    (eV) :    -0.3658
 E8    (eV) :    -0.1653
 % E8        : 31.13
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4746.57447  4794.68566 -5630.21992   133.91288     7.84251    -7.37707
  Hartree  4718.90304  4738.94210 -4574.20063    66.80858     3.54478    -3.71203
  E(xc)    -113.71090  -113.69741  -117.84975     0.47442     0.02013    -0.01796
  Local   -9812.91968 -9877.95202  9806.11830  -191.80802   -11.02117    10.78413
  n-local   -17.91764   -18.89147   -20.12242     1.17089    -0.01571    -0.00839
  augment    -2.28395    -2.28455    -2.18373    -0.05349    -0.00047     0.00115
  Kinetic   443.51866   445.47829   528.90653   -14.70214    -0.39806     0.40771
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.27027    -0.23184    -0.00118     0.04540     0.00654    -0.00341
  -------------------------------------------------------------------------------------
  Total     -28.72391   -24.56889    -0.17045    -4.15150    -0.02144     0.07414
  in kB     -82.12885   -70.24860    -0.48737   -11.87018    -0.06132     0.21197
  external pressure =      -50.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.32 kB
  total pressure  =    -49.63 kB
  Total+kin.   -80.863     -67.577      -0.451     -11.358      -0.099       0.292


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.68990755 eV

  energy  without entropy=      -66.69128341  energy(sigma->0) =      -66.69025151
  enthalpy is  TOTEN    =       -66.68987258 eV   P V=        0.00003497

 d Force = 0.1035328E-01[-0.938E-02, 0.301E-01]  d Energy = 0.1027306E-01 0.802E-04
 d Force = 0.2586144E+01[ 0.246E+01, 0.271E+01]  d Ewald  = 0.2586237E+01-0.934E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.689873  see above
  kinetic energy EKIN   =         0.673877
  kin. lattice  EKIN_LAT=         0.000000  (temperature  651.66 K)
  nose potential ES     =         1.033249
  nose kinetic   EPS    =         3.200881
  ---------------------------------------------------
  total energy   ETOTAL =       -61.781865 eV

  maximum distance moved by ions :      0.39E-02

    WAVPRE:  cpu time    0.0364: real time    0.0364
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    5.9224: real time    5.9272


--------------------------------------- Iteration    233(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1601
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6180: real time    0.6180
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8407: real time    0.8408

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1453428E-01  (-0.2515382E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6174234 magnetization 

  free energy =  -0.661442600876E+02  energy without entropy=  -0.661456316894E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1535: real time    0.1535
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7224: real time    0.7224
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9597: real time    0.9597

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1294471E-02  (-0.4843894E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6174829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7931
  4.2920  0.3282  1.3012  1.3012  0.7036  0.7036  0.5836  0.6498  0.7869  1.0396
  1.0396  0.9553  0.9553  1.7092  1.7092  1.1625  1.3209  1.4671  1.4671  1.5981
  2.8938  1.8963  2.7161  2.7161  2.1936  2.1936  2.0449  2.4217  2.4217  2.1343
  2.5426  2.5426  2.3908  2.3908  2.4678  2.4678  2.3147  2.3147

  free energy =  -0.661455545583E+02  energy without entropy=  -0.661469096378E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1576
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7897: real time    0.7897
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    1.0325: real time    1.0326

 eigenvalue-minimisations  :   244
 total energy-change (2. order) :-0.3388629E-03  (-0.3426751E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6175967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7820
  4.3000  0.2999  1.3383  1.3383  0.6431  0.6431  0.5288  0.7520  0.7520  1.0121
  1.0121  0.8177  0.9091  1.7171  1.7171  1.4440  1.4440  1.1902  1.2727  1.5473
  1.6130  2.8729  2.7567  2.7567  1.9238  2.0932  2.0932  2.0363  2.5528  2.5528
  2.4549  2.4549  2.3957  2.3957  2.4602  2.4602  2.3015  2.3216  2.3216

  free energy =  -0.661458934212E+02  energy without entropy=  -0.661472466600E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1564: real time    0.1564
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7830: real time    0.7832
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.0228: real time    1.0229

 eigenvalue-minimisations  :   244
 total energy-change (2. order) :-0.1949728E-04  (-0.1131912E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6175920 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8171
  4.1839  0.3346  1.0301  1.0301  0.5530  0.7100  0.7100  1.3127  1.3127  0.9015
  0.9590  1.1385  1.1385  1.3918  1.5503  1.5503  1.8847  1.8847  2.1005  2.1005
  1.6786  2.7773  2.0564  2.1198  2.1198  2.6539  2.6539  2.5221  2.5221  2.5614
  2.5614  2.5506  2.2884  2.3774  2.3774

  free energy =  -0.661459129185E+02  energy without entropy=  -0.661472667089E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1550: real time    0.1550
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6636: real time    0.6636
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0258: real time    0.0258
    --------------------------------------------
      LOOP:  cpu time    0.9003: real time    0.9003

 eigenvalue-minimisations  :   198
 total energy-change (2. order) :-0.5289667E-05  (-0.2028982E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6175901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8267
  4.2078  0.3664  1.2568  1.2568  0.6994  0.6994  0.6884  0.8660  0.8660  0.8947
  0.9597  1.1629  1.5844  1.5844  1.4856  1.4856  2.0006  2.0006  1.6726  1.6726
  1.8691  2.0705  2.0705  2.1893  2.1893  2.7606  2.4158  2.4158  2.6592  2.6592
  2.5433  2.5433  2.5983  2.5983  2.3926  2.3757

  free energy =  -0.661459182082E+02  energy without entropy=  -0.661472727084E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1601
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5297: real time    0.5297
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    0.7720: real time    0.7720

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1695321E-05  (-0.3209654E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6175902 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8258
  4.2484  0.3704  1.1888  1.1888  0.7075  0.7075  0.6592  0.8680  0.8680  0.9286
  0.8947  1.1361  1.3408  1.3408  1.5534  1.5534  1.7698  1.7698  2.1072  2.1072
  1.7538  1.7538  2.7560  2.6711  2.6711  2.0761  2.1524  2.1524  2.5846  2.5846
  2.5500  2.5500  2.5169  2.4085  2.4085  2.3654  2.2898

  free energy =  -0.661459199035E+02  energy without entropy=  -0.661472742489E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5151: real time    0.5152
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0303: real time    0.0303
    --------------------------------------------
      LOOP:  cpu time    0.7607: real time    0.7607

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1267283E-05  (-0.1928396E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6175898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8356
  4.2583  0.3727  0.6394  0.6394  1.2046  1.2046  0.8390  0.8390  0.6929  0.8917
  1.0294  1.0294  1.1956  1.1956  2.9001  2.9001  1.6879  1.6879  1.6944  1.6944
  1.6215  1.6215  2.0769  2.0769  2.5778  2.5778  2.0796  2.0796  2.2770  2.2770
  2.4800  2.4800  2.5948  2.5682  2.5682  2.5340  2.3619  2.3041

  free energy =  -0.661459211708E+02  energy without entropy=  -0.661472757268E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5005: real time    0.5006
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6612: real time    0.6612

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.5514089E-06  (-0.6351100E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6175898 magnetization 

  free energy =  -0.661459217222E+02  energy without entropy=  -0.661472762058E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0539: real time    0.0540
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1637: real time    0.1637
    STRESS:  cpu time    0.4392: real time    0.4393
    FORCOR:  cpu time    0.1642: real time    0.1642
    FORHAR:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0280: real time    0.0280
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53111

 E6    (eV) :    -0.3657
 E8    (eV) :    -0.1654
 % E8        : 31.13
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4746.17179  4792.83978 -5630.19407   136.00830     7.89066    -7.12018
  Hartree  4718.52755  4737.62660 -4574.70507    66.81078     3.57080    -3.64639
  E(xc)    -113.65768  -113.64201  -117.79420     0.48353     0.02033    -0.01725
  Local   -9812.14777 -9875.13631  9806.78279  -193.57685   -11.09296    10.48462
  n-local   -17.87627   -18.79086   -20.06182     1.16499    -0.01429    -0.01182
  augment    -2.27641    -2.27424    -2.17796    -0.05413    -0.00050     0.00109
  Kinetic   443.41224   444.83271   528.59821   -15.09949    -0.39391     0.40326
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.27143    -0.22943    -0.00117     0.04122     0.00687    -0.00341
  -------------------------------------------------------------------------------------
  Total     -28.73561   -25.39141    -0.17095    -4.22165    -0.01299     0.08992
  in kB     -82.16232   -72.60041    -0.48878   -12.07075    -0.03714     0.25709
  external pressure =      -51.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.25 kB
  total pressure  =    -50.50 kB
  Total+kin.   -80.947     -70.091      -0.458     -11.354      -0.079       0.343


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.67702940 eV

  energy  without entropy=      -66.67838388  energy(sigma->0) =      -66.67736802
  enthalpy is  TOTEN    =       -66.67699442 eV   P V=        0.00003497

 d Force =-0.1285497E-01[-0.314E-01, 0.574E-02]  d Energy =-0.1287815E-01 0.232E-04
 d Force = 0.2222547E+01[ 0.210E+01, 0.234E+01]  d Ewald  = 0.2222725E+01-0.178E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1616


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.676994  see above
  kinetic energy EKIN   =         0.626051
  kin. lattice  EKIN_LAT=         0.000000  (temperature  605.41 K)
  nose potential ES     =         1.049986
  nose kinetic   EPS    =         3.219581
  ---------------------------------------------------
  total energy   ETOTAL =       -61.781376 eV

  maximum distance moved by ions :      0.39E-02

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0370: real time    0.0370
     LOOP+:  cpu time    8.0957: real time    8.0963


--------------------------------------- Iteration    234(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6128: real time    0.6129
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8363: real time    0.8364

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.3296393E-01  (-0.2281987E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6162381 magnetization 

  free energy =  -0.661129572415E+02  energy without entropy=  -0.661142772888E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7331: real time    0.7331
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.9763: real time    0.9763

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.9863932E-03  (-0.4332949E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6163258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8132
  1.0367  1.0367  0.4738  0.4738  3.2699  0.7391  0.8324  0.8324  1.0146  1.0146
  1.0975  1.0975  1.4001  1.5358  1.7147  1.7147  1.7685  1.7685  2.4046  2.4046
  1.9685  1.9685  1.9931  2.6957  2.6957  2.6927  2.6057  2.6057  2.3694  2.3694
  2.1705  2.2265  2.5409  2.4466  2.4831

  free energy =  -0.661139436347E+02  energy without entropy=  -0.661152533256E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7662: real time    0.7662
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    1.0061: real time    1.0061

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.2989380E-03  (-0.3050758E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6164242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8090
  1.1246  1.1246  3.3066  0.5430  0.5430  0.7931  0.7931  0.7264  1.0394  1.0394
  1.0359  1.1565  1.1565  1.8105  1.8105  1.5203  1.5203  1.6205  1.6205  2.0087
  2.0087  2.2557  2.2557  2.4976  2.4976  2.7650  2.6848  2.6848  2.5886  2.5886
  2.1548  2.1825  2.1825  2.5799  2.4166  2.4853

  free energy =  -0.661142425728E+02  energy without entropy=  -0.661155519424E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1601
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7938: real time    0.7938
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    1.0385: real time    1.0386

 eigenvalue-minimisations  :   244
 total energy-change (2. order) :-0.1769646E-04  (-0.1025162E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6164259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8028
  1.1351  1.1351  3.3150  0.4646  0.6579  0.6579  0.7151  0.7646  0.7646  0.9522
  1.1259  1.1259  1.1194  1.3724  1.8198  1.8198  1.5869  1.5869  1.6122  1.9730
  1.9730  1.8923  2.2869  2.2869  2.4884  2.4884  2.7928  2.7224  2.7224  2.6026
  2.6026  2.0931  2.1870  2.3640  2.3640  2.6037  2.5287

  free energy =  -0.661142602692E+02  energy without entropy=  -0.661155691677E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1627: real time    0.1627
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6300: real time    0.6302
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0273: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    0.8761: real time    0.8763

 eigenvalue-minimisations  :   182
 total energy-change (2. order) :-0.1270036E-05  (-0.1680663E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6164254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7911
  1.1267  1.1267  0.4997  0.5266  0.9690  0.9690  0.7158  0.8296  0.8296  0.8293
  0.8293  3.3160  1.1353  1.1353  1.8157  1.8157  1.4141  1.5511  1.5511  1.6124
  1.9211  1.9211  2.2696  2.2696  2.8765  2.4612  2.4612  2.1935  2.1935  2.6455
  2.6455  2.6626  2.6626  2.3963  2.3963  2.3621  2.5958  2.5302

  free energy =  -0.661142615393E+02  energy without entropy=  -0.661155704977E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1559: real time    0.1559
    SETDIJ:  cpu time    0.0020: real time    0.0019
     EDDAV:  cpu time    0.5093: real time    0.5093
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0528: real time    0.0528
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.7488: real time    0.7488

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2393432E-05  (-0.4140573E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6164247 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7966
  1.1369  1.1369  3.3638  0.4596  0.7515  0.7515  0.6931  0.7182  0.7182  0.8932
  1.1322  1.1322  1.0540  1.2354  1.2354  1.7364  1.7364  1.4628  1.4628  1.6318
  2.8874  1.8814  1.8814  2.0270  2.0270  2.2879  2.2879  2.5494  2.5494  2.2091
  2.6895  2.6895  2.3599  2.4687  2.4687  2.5997  2.5997  2.6205  2.5418

  free energy =  -0.661142639327E+02  energy without entropy=  -0.661155731113E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1658: real time    0.1658
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5311: real time    0.5311
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.7803: real time    0.7803

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2915465E-05  (-0.1311756E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6164250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8168
  1.1084  1.1084  0.5538  0.5538  3.2652  0.9423  0.9423  0.7335  0.7875  1.0883
  1.0883  1.2085  1.2085  1.5820  1.5820  1.4861  2.6742  2.6742  2.7343  2.7343
  1.6845  1.7724  1.9513  1.9513  2.6071  2.3982  2.3982  2.4756  2.4756  2.4602
  2.4602  2.2201  2.2201  2.2284  2.2284

  free energy =  -0.661142668482E+02  energy without entropy=  -0.661155759702E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1552: real time    0.1552
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5456: real time    0.5457
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.7821: real time    0.7822

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1131363E-05  (-0.6829737E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6164253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8231
  3.3578  1.0344  1.0344  0.5767  0.5767  0.7416  0.7416  0.8961  1.0022  1.0022
  1.1516  1.1516  1.1474  1.6623  1.6623  1.6302  1.7196  1.7196  2.8405  2.6670
  2.6670  1.7722  2.6795  2.1828  2.1828  2.0074  2.3166  2.3166  2.1893  2.1893
  2.4801  2.4801  2.5755  2.3197  2.4777  2.4777

  free energy =  -0.661142679795E+02  energy without entropy=  -0.661155770354E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1638: real time    0.1639
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5210: real time    0.5210
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6869: real time    0.6869

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.3403788E-06  (-0.3094358E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6164253 magnetization 

  free energy =  -0.661142683199E+02  energy without entropy=  -0.661155773459E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1632: real time    0.1632
    STRESS:  cpu time    0.4454: real time    0.4454
    FORCOR:  cpu time    0.1630: real time    0.1630
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0255: real time    0.0255
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53099

 E6    (eV) :    -0.3656
 E8    (eV) :    -0.1653
 % E8        : 31.14
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4746.11566  4791.01925 -5630.19048   137.59067     7.91226    -6.85836
  Hartree  4718.33740  4736.37252 -4575.14856    66.72877     3.57572    -3.57046
  E(xc)    -113.61370  -113.59785  -117.74908     0.49096     0.02045    -0.01652
  Local   -9811.88350 -9872.31924  9807.36168  -194.81011   -11.11427    10.17048
  n-local   -17.83562   -18.70199   -20.00872     1.15612    -0.01363    -0.01412
  augment    -2.27032    -2.26615    -2.17316    -0.05465    -0.00052     0.00101
  Kinetic   443.29524   444.35898   528.35682   -15.40528    -0.38716     0.39213
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.27049    -0.22462    -0.00117     0.03752     0.00715    -0.00341
  -------------------------------------------------------------------------------------
  Total     -28.74299   -25.97673    -0.17031    -4.26602    -0.00001     0.10077
  in kB     -82.18342   -74.27397    -0.48696   -12.19761    -0.00002     0.28812
  external pressure =      -52.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.14 kB
  total pressure  =    -51.17 kB
  Total+kin.   -81.040     -72.015      -0.459     -11.342      -0.041       0.371


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.64525487 eV

  energy  without entropy=      -66.64656390  energy(sigma->0) =      -66.64558213
  enthalpy is  TOTEN    =       -66.64521990 eV   P V=        0.00003497

 d Force =-0.3177283E-01[-0.485E-01,-0.151E-01]  d Energy =-0.3177453E-01 0.169E-05
 d Force = 0.1872872E+01[ 0.176E+01, 0.198E+01]  d Ewald  = 0.1873071E+01-0.199E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1574


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.645220  see above
  kinetic energy EKIN   =         0.562474
  kin. lattice  EKIN_LAT=         0.000000  (temperature  543.93 K)
  nose potential ES     =         1.066768
  nose kinetic   EPS    =         3.235243
  ---------------------------------------------------
  total energy   ETOTAL =       -61.780735 eV

  maximum distance moved by ions :      0.37E-02

    WAVPRE:  cpu time    0.0362: real time    0.0362
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0370: real time    0.0370
     LOOP+:  cpu time    8.8781: real time    8.8786


--------------------------------------- Iteration    235(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1675: real time    0.1675
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6263: real time    0.6263
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8590: real time    0.8591

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.4399172E-01  (-0.1988012E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6152556 magnetization 

  free energy =  -0.660702762602E+02  energy without entropy=  -0.660715376409E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1557: real time    0.1557
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.7431: real time    0.7432
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0567: real time    0.0567
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.9852: real time    0.9852

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.7330832E-03  (-0.3643627E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6153507 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8177
  3.5548  0.3999  0.7752  0.7752  1.6594  1.6594  0.7730  0.7730  0.7141  0.7320
  0.9803  1.1179  1.1179  3.1346  1.1131  1.1807  1.4113  1.4113  1.6361  1.6361
  1.9242  1.9242  2.7496  2.7496  1.9210  2.5610  2.5610  2.5850  2.4028  2.4028
  2.3453  2.3453  2.2289  2.2289  2.4596  2.4596  2.2856  2.3811

  free energy =  -0.660710093434E+02  energy without entropy=  -0.660722679772E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1556: real time    0.1556
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7461: real time    0.7461
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0569: real time    0.0569
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.9895: real time    0.9895

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.2460542E-03  (-0.2622659E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6154506 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7915
  3.5537  1.5927  1.5927  0.3732  0.8289  0.8289  0.6575  0.6575  3.1423  0.6868
  0.8488  0.8488  1.0084  1.0084  1.1992  1.1992  1.1530  1.4698  1.4698  1.6271
  1.6271  1.8609  1.8609  2.7518  2.7518  2.4742  2.4742  2.6029  2.6029  1.9185
  2.5822  2.3835  2.3835  2.2803  2.2803  2.2076  2.3935  2.3935  2.2936

  free energy =  -0.660712553975E+02  energy without entropy=  -0.660725131262E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1543: real time    0.1543
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8409: real time    0.8409
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0282: real time    0.0282
    --------------------------------------------
      LOOP:  cpu time    1.0820: real time    1.0820

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.1335688E-04  (-0.9302952E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6154489 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8160
  3.4159  0.4088  0.7791  0.7791  1.4246  1.4246  0.6537  0.7556  0.9492  0.9492
  1.2567  1.2567  3.0824  1.1338  1.2556  1.5745  1.5745  2.8391  1.6931  1.8378
  1.8378  1.8515  2.1792  2.1792  2.0950  2.3839  2.3839  2.5521  2.5521  2.5766
  2.3307  2.3307  2.4766  2.4766  2.3095

  free energy =  -0.660712687544E+02  energy without entropy=  -0.660725266938E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1546: real time    0.1546
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5368: real time    0.5368
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0247: real time    0.0247
    --------------------------------------------
      LOOP:  cpu time    0.7740: real time    0.7740

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.2014185E-05  (-0.1255435E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6154488 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8202
  3.3819  0.4021  1.5126  1.5126  0.7464  0.7464  0.7098  1.2447  1.2447  0.9062
  0.9062  3.1199  0.9602  1.1568  1.1568  1.5944  1.5944  1.4076  1.6788  1.8478
  1.8478  2.8072  1.9403  2.1437  2.1437  2.6594  2.4195  2.4195  2.5379  2.5379
  2.2596  2.2596  2.5053  2.5053  2.3552  2.3552

  free energy =  -0.660712707686E+02  energy without entropy=  -0.660725287347E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5254: real time    0.5254
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.7675: real time    0.7675

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1094349E-05  (-0.3001196E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6154490 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8156
  1.4747  1.4747  0.3856  3.4087  0.8265  0.8265  0.7358  0.7617  0.9242  0.9242
  3.1429  0.8875  1.2545  1.2545  1.1654  1.1654  1.3675  1.6993  1.6993  1.7068
  2.8568  2.1669  2.1669  1.8914  2.1221  2.1221  2.6423  2.4940  2.4940  2.5685
  2.5685  2.0949  2.5044  2.4911  2.3015  2.3015  2.3055

  free energy =  -0.660712718630E+02  energy without entropy=  -0.660725297353E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1542: real time    0.1542
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5392: real time    0.5392
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6954: real time    0.6955

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.4947392E-06  (-0.8789391E-08)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6154490 magnetization 

  free energy =  -0.660712723577E+02  energy without entropy=  -0.660725302414E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1640: real time    0.1640
    STRESS:  cpu time    0.4437: real time    0.4437
    FORCOR:  cpu time    0.1629: real time    0.1629
    FORHAR:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0270: real time    0.0270
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53080

 E6    (eV) :    -0.3655
 E8    (eV) :    -0.1653
 % E8        : 31.14
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4746.40691  4789.17026 -5630.20917   138.72633     7.89489    -6.60957
  Hartree  4718.31262  4735.17065 -4575.53760    66.57045     3.55800    -3.48935
  E(xc)    -113.57676  -113.56311  -117.71239     0.49698     0.02047    -0.01580
  Local   -9812.11406 -9869.45796  9807.87171  -195.56825   -11.07417     9.86252
  n-local   -17.79371   -18.62413   -19.96152     1.14467    -0.01345    -0.01518
  augment    -2.26538    -2.25957    -2.16912    -0.05510    -0.00057     0.00093
  Kinetic   443.14539   444.03871   528.16738   -15.62722    -0.37881     0.37629
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26792    -0.21897    -0.00117     0.03418     0.00732    -0.00339
  -------------------------------------------------------------------------------------
  Total     -28.77057   -26.36176    -0.16952    -4.27796     0.01369     0.10645
  in kB     -82.26225   -75.37486    -0.48470   -12.23177     0.03914     0.30438
  external pressure =      -52.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.01 kB
  total pressure  =    -51.70 kB
  Total+kin.   -81.201     -73.428      -0.458     -11.313       0.002       0.374


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.60207229 eV

  energy  without entropy=      -66.60333017  energy(sigma->0) =      -66.60238676
  enthalpy is  TOTEN    =       -66.60203731 eV   P V=        0.00003497

 d Force =-0.4318745E-01[-0.573E-01,-0.290E-01]  d Energy =-0.4318258E-01-0.487E-05
 d Force = 0.1576249E+01[ 0.149E+01, 0.167E+01]  d Ewald  = 0.1576418E+01-0.170E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1614


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.602037  see above
  kinetic energy EKIN   =         0.491260
  kin. lattice  EKIN_LAT=         0.000000  (temperature  475.07 K)
  nose potential ES     =         1.083586
  nose kinetic   EPS    =         3.247186
  ---------------------------------------------------
  total energy   ETOTAL =       -61.780006 eV

  maximum distance moved by ions :      0.36E-02

    WAVPRE:  cpu time    0.0367: real time    0.0367
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0382: real time    0.0382
     LOOP+:  cpu time    7.3078: real time    7.3079


--------------------------------------- Iteration    236(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1570
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6524: real time    0.6525
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    0.8777: real time    0.8779

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.4528317E-01  (-0.1673048E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6143969 magnetization 

  free energy =  -0.660259886948E+02  energy without entropy=  -0.660272059745E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1631: real time    0.1631
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7335: real time    0.7335
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0340: real time    0.0340
    --------------------------------------------
      LOOP:  cpu time    0.9879: real time    0.9879

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.5544901E-03  (-0.2886337E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6144983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7999
  3.4245  3.2419  0.3884  1.5007  1.5007  0.7249  0.7249  0.6515  0.9106  0.9106
  0.8538  1.0750  1.0750  1.0121  1.0121  1.0706  1.5145  1.5145  1.3134  2.8853
  1.6906  1.6906  2.1144  2.1144  2.1071  2.1071  2.6039  2.6039  2.4685  2.4685
  2.5401  2.5401  2.4969  2.4969  2.3307  2.3307  2.2681  1.9471  1.9733

  free energy =  -0.660265431849E+02  energy without entropy=  -0.660277616931E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1650: real time    0.1650
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7147: real time    0.7148
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.9634: real time    0.9635

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.1974080E-03  (-0.2132502E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6145948 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7731
  3.2529  0.3838  1.3585  1.3585  0.7277  0.7277  0.6028  0.9917  0.9917  1.0765
  1.0765  0.9371  0.9996  1.5450  1.5450  1.3273  1.3273  2.9647  1.5577  2.1613
  2.1613  2.7038  2.6277  2.6277  2.0301  2.0301  1.9810  2.5267  2.5267  2.4613
  2.2998  2.2998  2.2892  2.2892  2.2898

  free energy =  -0.660267405929E+02  energy without entropy=  -0.660279588002E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1570
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7563: real time    0.7563
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    0.9978: real time    0.9979

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1264243E-04  (-0.7089349E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6145909 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7483
  1.3290  1.3290  0.3699  3.2685  0.7458  0.7458  0.6626  0.6626  1.0652  1.0652
  1.0486  1.0486  0.9070  0.9913  1.3246  1.3246  1.5239  1.5239  2.9381  1.6946
  2.1248  2.1248  2.0712  2.0712  2.6976  2.6165  2.6165  1.9565  2.6278  2.3746
  2.3746  2.4213  2.3934  2.3934  2.2530  2.2530

  free energy =  -0.660267532353E+02  energy without entropy=  -0.660279716120E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1626: real time    0.1627
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5528: real time    0.5529
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0267: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time    0.8002: real time    0.8003

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1610526E-05  (-0.1546190E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6145893 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7665
  3.2803  0.3672  0.6907  0.6907  0.5686  1.3133  1.3133  0.8616  0.8616  0.8748
  1.0767  1.0767  1.0129  1.1847  1.1847  1.5876  1.5876  1.3613  1.3613  3.0022
  2.3270  2.3270  2.7305  1.9553  2.1305  2.1305  2.4972  2.4972  2.5686  2.5686
  2.5955  2.0824  2.2498  2.2498  2.4195  2.3859  2.3859

  free energy =  -0.660267548459E+02  energy without entropy=  -0.660279732049E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5537: real time    0.5537
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0574: real time    0.0574
    MIXING:  cpu time    0.0285: real time    0.0285
    --------------------------------------------
      LOOP:  cpu time    0.7993: real time    0.7993

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.2166744E-05  (-0.4805763E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6145881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7617
  3.2838  0.3634  0.6717  0.6717  0.5725  1.3468  1.3468  0.7674  0.8401  0.8401
  0.8926  1.0377  1.0377  1.1382  1.1382  1.0749  2.3951  2.3951  1.7449  1.7449
  1.3873  3.0221  1.5932  2.1986  2.1986  2.7301  2.0151  2.3910  2.3910  2.5783
  2.5783  2.5674  2.2621  2.2621  2.2297  2.4173  2.4173  2.4023

  free energy =  -0.660267570126E+02  energy without entropy=  -0.660279753285E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5501: real time    0.5501
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    0.7948: real time    0.7948

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1268587E-05  (-0.1291499E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6145882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7680
  3.3032  0.3795  0.5201  1.3007  1.3007  1.6496  1.6496  0.7369  0.7369  0.9006
  0.9006  0.7202  0.8417  0.8417  1.1100  1.1100  1.0741  1.0741  1.2166  2.9841
  2.4888  2.4888  1.6197  2.4220  2.4220  2.6854  2.6854  2.5950  2.5950  2.5956
  2.1720  2.1720  2.0279  2.0470  2.3608  2.3608  2.3756  2.2428  2.2428

  free energy =  -0.660267582812E+02  energy without entropy=  -0.660279765781E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1604
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5303: real time    0.5304
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.7741: real time    0.7741

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1279583E-05  (-0.9781705E-08)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6145882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8079
  0.4824  1.0742  1.0742  0.6610  0.6610  0.7360  0.7360  0.8745  1.0442  1.0442
  1.2421  1.2421  1.1248  3.2201  2.0715  2.0715  1.4901  1.4901  1.8375  1.8375
  2.9337  2.8795  2.1998  2.1998  2.6284  2.6284  2.5724  2.5497  2.5497  2.4080
  2.4080  2.3255  2.3255  2.4261  2.2256

  free energy =  -0.660267595608E+02  energy without entropy=  -0.660279778467E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1562
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5425: real time    0.5425
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7007: real time    0.7007

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.2677793E-06  (-0.2668334E-08)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6145882 magnetization 

  free energy =  -0.660267598286E+02  energy without entropy=  -0.660279781238E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0540: real time    0.0540
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1663: real time    0.1663
    STRESS:  cpu time    0.4401: real time    0.4401
    FORCOR:  cpu time    0.1636: real time    0.1636
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0242: real time    0.0242
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53060

 E6    (eV) :    -0.3653
 E8    (eV) :    -0.1653
 % E8        : 31.15
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4747.03667  4787.22236 -5630.24910   139.47548     7.82639    -6.38821
  Hartree  4718.42386  4734.00858 -4575.88476    66.35035     3.51650    -3.40714
  E(xc)    -113.54357  -113.53484  -117.68102     0.50190     0.02036    -0.01515
  Local   -9812.81082 -9866.50090  9808.34101  -195.92275   -10.96229     9.57697
  n-local   -17.74888   -18.55650   -19.91822     1.13185    -0.01343    -0.01500
  augment    -2.26112    -2.25437    -2.16551    -0.05554    -0.00063     0.00086
  Kinetic   442.93717   443.84238   528.00897   -15.78020    -0.36961     0.35813
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26430    -0.21407    -0.00117     0.03116     0.00735    -0.00336
  -------------------------------------------------------------------------------------
  Total     -28.84863   -26.60503    -0.16745    -4.26774     0.02464     0.10710
  in kB     -82.48546   -76.07043    -0.47878   -12.20255     0.07044     0.30622
  external pressure =      -53.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.87 kB
  total pressure  =    -52.14 kB
  Total+kin.   -81.500     -74.462      -0.451     -11.291       0.037       0.353


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.55736383 eV

  energy  without entropy=      -66.55858212  energy(sigma->0) =      -66.55766840
  enthalpy is  TOTEN    =       -66.55732885 eV   P V=        0.00003497

 d Force =-0.4470590E-01[-0.559E-01,-0.335E-01]  d Energy =-0.4470846E-01 0.257E-05
 d Force = 0.1357955E+01[ 0.129E+01, 0.142E+01]  d Ewald  = 0.1358071E+01-0.116E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.557329  see above
  kinetic energy EKIN   =         0.422379
  kin. lattice  EKIN_LAT=         0.000000  (temperature  408.46 K)
  nose potential ES     =         1.100429
  nose kinetic   EPS    =         3.255232
  ---------------------------------------------------
  total energy   ETOTAL =       -61.779288 eV

  maximum distance moved by ions :      0.33E-02

    WAVPRE:  cpu time    0.0365: real time    0.0365
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    8.8395: real time    8.8401


--------------------------------------- Iteration    237(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1739: real time    0.1739
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6284: real time    0.6284
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0544
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8651: real time    0.8651

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.3594749E-01  (-0.1383904E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6135778 magnetization 

  free energy =  -0.659908120682E+02  energy without entropy=  -0.659920027904E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1608
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7148: real time    0.7148
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.9576: real time    0.9576

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.4878268E-03  (-0.2188864E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6136812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7935
  3.4840  0.3880  0.5984  0.5984  0.9824  0.9824  0.7724  0.7724  1.3026  1.3026
  1.0491  1.0491  1.0325  1.0325  0.9811  1.3010  2.0452  2.0452  1.5477  2.9290
  1.7952  2.0168  2.0168  2.8012  2.2414  2.2414  2.6520  2.6520  2.5907  2.5907
  2.4103  2.4103  2.1352  2.5150  2.4522  2.3213  2.3213

  free energy =  -0.659912998950E+02  energy without entropy=  -0.659924931921E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1582: real time    0.1582
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7278: real time    0.7279
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9699: real time    0.9700

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.1699784E-03  (-0.1569455E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6137571 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7690
  3.4899  0.3906  0.6812  0.6812  0.6183  0.6183  0.9842  0.9842  0.8320  0.8320
  1.2553  1.2553  0.9462  1.0986  1.0986  2.0222  2.0222  1.3466  1.3466  1.5563
  2.9567  2.9155  1.7478  2.0081  2.0081  2.2393  2.2393  2.7364  2.6387  2.5284
  2.5284  2.4337  2.4337  2.1539  2.3251  2.3251  2.5078  2.4383

  free energy =  -0.659914698735E+02  energy without entropy=  -0.659926631271E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1604
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7990: real time    0.7991
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0696: real time    0.0696
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    1.0599: real time    1.0599

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.8393392E-05  (-0.5085385E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6137560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7591
  3.5939  3.1252  0.3940  0.6063  0.6063  0.8980  0.8980  0.7538  0.7538  0.8036
  0.8036  1.0571  1.0571  1.1681  1.1681  0.9968  1.3333  1.3333  1.2025  2.1036
  2.1036  1.5735  2.9475  1.7422  2.0748  2.0748  2.1904  2.1904  2.7163  2.6545
  2.5349  2.5349  2.1794  2.4233  2.4233  2.3241  2.3241  2.4926  2.4428

  free energy =  -0.659914782669E+02  energy without entropy=  -0.659926714813E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1626: real time    0.1626
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5353: real time    0.5354
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6999: real time    0.7000

 eigenvalue-minimisations  :   138
 total energy-change (2. order) :-0.6849964E-06  (-0.1080464E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6137560 magnetization 

  free energy =  -0.659914789519E+02  energy without entropy=  -0.659926721676E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0557: real time    0.0557
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1623: real time    0.1623
    STRESS:  cpu time    0.4408: real time    0.4409
    FORCOR:  cpu time    0.1632: real time    0.1632
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0270: real time    0.0270
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53045

 E6    (eV) :    -0.3652
 E8    (eV) :    -0.1652
 % E8        : 31.15
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4747.98789  4785.10516 -5630.30838   139.88897     7.69752    -6.20359
  Hartree  4718.63305  4732.86599 -4576.20018    66.08356     3.45068    -3.32664
  E(xc)    -113.51053  -113.50972  -117.65161     0.50600     0.02012    -0.01459
  Local   -9813.93042 -9863.39227  9808.79547  -195.94292   -10.77121     9.32423
  n-local   -17.69965   -18.49797   -19.87587     1.11911    -0.01330    -0.01370
  augment    -2.25691    -2.24978    -2.16201    -0.05583    -0.00067     0.00079
  Kinetic   442.64497   443.73437   527.85496   -15.88123    -0.36015     0.33994
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26033    -0.21128    -0.00118     0.02843     0.00722    -0.00330
  -------------------------------------------------------------------------------------
  Total     -29.00958   -26.77314    -0.16645    -4.25391     0.03020     0.10315
  in kB     -82.94564   -76.55111    -0.47593   -12.16299     0.08635     0.29493
  external pressure =      -53.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.75 kB
  total pressure  =    -52.57 kB
  Total+kin.   -82.007     -75.268      -0.445     -11.316       0.053       0.312


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.52193233 eV

  energy  without entropy=      -66.52312554  energy(sigma->0) =      -66.52223063
  enthalpy is  TOTEN    =       -66.52189735 eV   P V=        0.00003497

 d Force =-0.3542313E-01[-0.436E-01,-0.273E-01]  d Energy =-0.3543150E-01 0.836E-05
 d Force = 0.1225188E+01[ 0.118E+01, 0.127E+01]  d Ewald  = 0.1225257E+01-0.693E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1684: real time    0.1684


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.521897  see above
  kinetic energy EKIN   =         0.366113
  kin. lattice  EKIN_LAT=         0.000000  (temperature  354.04 K)
  nose potential ES     =         1.117289
  nose kinetic   EPS    =         3.259781
  ---------------------------------------------------
  total energy   ETOTAL =       -61.778715 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.0416: real time    0.0416
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time    5.7119: real time    5.7122


--------------------------------------- Iteration    238(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1650: real time    0.1650
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6253: real time    0.6253
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0595: real time    0.0595
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8582: real time    0.8583

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1713322E-01  (-0.1166850E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6127180 magnetization 

  free energy =  -0.659743450443E+02  energy without entropy=  -0.659755218999E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1623
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7256: real time    0.7257
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.9735: real time    0.9736

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.5425948E-03  (-0.1656368E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6128283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7509
  3.5082  0.4347  0.4347  1.2922  1.2922  0.9671  0.9671  0.9375  0.9375  0.6215
  0.7451  0.7451  0.9518  0.9518  3.1832  1.9080  1.9080  2.9136  1.4978  1.4978
  1.5006  1.5254  1.6576  2.1579  2.1579  2.0585  2.0585  2.5871  2.5871  2.6122
  2.4367  2.4367  2.4590  2.4590  2.3213  2.3213

  free energy =  -0.659748876392E+02  energy without entropy=  -0.659760650159E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1567
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7071: real time    0.7071
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.9474: real time    0.9474

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.1181243E-03  (-0.1134736E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6128881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7362
  3.5099  0.4236  0.4236  1.3290  1.3290  0.9059  0.9059  0.9754  0.9754  0.5474
  0.6035  0.7921  0.7921  3.1558  0.9906  1.0215  1.9591  1.9591  2.9005  1.4100
  1.5019  1.5019  1.5570  2.7479  1.8781  2.6003  2.6003  2.4923  2.4923  2.0938
  2.0938  2.0520  2.4481  2.4481  2.3259  2.3259  2.1702

  free energy =  -0.659750057635E+02  energy without entropy=  -0.659761831106E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1630: real time    0.1630
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7709: real time    0.7709
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0287: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time    1.0229: real time    1.0229

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.1004060E-04  (-0.3187910E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6128825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7148
  3.5106  3.1519  0.6746  0.6746  0.4386  0.4386  1.3614  1.3614  0.6284  0.7096
  0.7096  1.0658  1.0658  0.8411  0.8411  0.9294  2.8404  2.8404  1.0775  1.9951
  1.9951  1.4248  1.4999  1.4999  1.6198  2.6039  2.6039  2.4809  2.4809  2.4633
  2.4633  2.3362  2.3362  2.0561  2.0561  1.9429  1.9429  2.1999

  free energy =  -0.659750158041E+02  energy without entropy=  -0.659761931214E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1648: real time    0.1648
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5205: real time    0.5206
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6874: real time    0.6875

 eigenvalue-minimisations  :   136
 total energy-change (2. order) : 0.5536549E-08  (-0.6947752E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6128825 magnetization 

  free energy =  -0.659750157986E+02  energy without entropy=  -0.659761931131E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1631: real time    0.1631
    STRESS:  cpu time    0.4456: real time    0.4456
    FORCOR:  cpu time    0.1647: real time    0.1647
    FORHAR:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0296: real time    0.0296
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53039

 E6    (eV) :    -0.3652
 E8    (eV) :    -0.1652
 % E8        : 31.15
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4749.23755  4782.76600 -5630.38438   140.01092     7.50397    -6.05890
  Hartree  4718.90666  4731.73561 -4576.49596    65.78764     3.36094    -3.24925
  E(xc)    -113.47416  -113.48436  -117.62066     0.50955     0.01973    -0.01413
  Local   -9815.42708 -9860.10564  9809.26263  -195.69796   -10.49824     9.10806
  n-local   -17.64594   -18.44788   -19.83284     1.10791    -0.01281    -0.01144
  augment    -2.25206    -2.24483    -2.15835    -0.05578    -0.00068     0.00073
  Kinetic   442.25144   443.68160   527.68654   -15.94697    -0.35089     0.32355
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25680    -0.21161    -0.00119     0.02600     0.00692    -0.00321
  -------------------------------------------------------------------------------------
  Total     -29.27806   -26.92875    -0.16186    -4.25869     0.02894     0.09541
  in kB     -83.71329   -76.99603    -0.46279   -12.17667     0.08274     0.27280
  external pressure =      -53.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.66 kB
  total pressure  =    -53.06 kB
  Total+kin.   -82.771     -75.990      -0.428     -11.428       0.046       0.254


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.50540817 eV

  energy  without entropy=      -66.50658548  energy(sigma->0) =      -66.50570250
  enthalpy is  TOTEN    =       -66.50537319 eV   P V=        0.00003497

 d Force =-0.1651901E-01[-0.222E-01,-0.108E-01]  d Energy =-0.1652416E-01 0.515E-05
 d Force = 0.1165437E+01[ 0.114E+01, 0.119E+01]  d Ewald  = 0.1165494E+01-0.571E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.505373  see above
  kinetic energy EKIN   =         0.331030
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.12 K)
  nose potential ES     =         1.134158
  nose kinetic   EPS    =         3.261771
  ---------------------------------------------------
  total energy   ETOTAL =       -61.778415 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.0360: real time    0.0360
    FEWALD:  cpu time    0.0003: real time    0.0002
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    5.6591: real time    5.6595


--------------------------------------- Iteration    239(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1637: real time    0.1637
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6261: real time    0.6261
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0092: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time    0.8624: real time    0.8624

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.7769298E-02  (-0.1056902E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6117935 magnetization 

  free energy =  -0.659827851025E+02  energy without entropy=  -0.659839718763E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1570
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7234: real time    0.7234
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.9653: real time    0.9653

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.6410337E-03  (-0.1378526E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6118873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7461
  3.2842  3.0875  1.5664  1.5664  0.3716  0.4666  0.7238  0.7238  2.8789  2.8789
  0.7316  0.9713  0.9713  0.8552  0.8552  1.1809  1.1809  2.0814  2.0814  1.2565
  1.2565  2.5789  2.5915  2.5040  2.3605  2.3605  2.3560  2.3560  1.5680  1.6287
  1.7072  1.8252  2.1208  2.1208  2.0650

  free energy =  -0.659834261363E+02  energy without entropy=  -0.659846043109E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1529: real time    0.1529
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7983: real time    0.7983
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0596: real time    0.0596
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    1.0377: real time    1.0377

 eigenvalue-minimisations  :   244
 total energy-change (2. order) :-0.8291472E-04  (-0.8353942E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6119238 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7212
  3.2781  0.7125  0.7125  0.3666  3.0118  3.0118  0.5742  0.5742  0.5669  1.5679
  1.5679  0.8741  0.8741  1.0253  1.0253  1.2546  1.2546  1.1933  1.1933  2.0718
  2.0718  2.8303  1.5742  1.5742  2.5915  2.5272  2.5272  2.3845  2.3845  2.3579
  2.3579  1.8791  1.8791  2.0899  2.0899  2.1338

  free energy =  -0.659835090510E+02  energy without entropy=  -0.659846870854E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1543: real time    0.1543
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7950: real time    0.7950
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    1.0334: real time    1.0334

 eigenvalue-minimisations  :   250
 total energy-change (2. order) :-0.1449470E-04  (-0.2136121E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6119198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7129
  3.3077  3.0393  3.0393  0.7392  0.7392  0.3622  0.4524  0.7089  0.7089  1.5564
  1.5564  0.7277  0.8588  0.8588  1.0474  1.0474  1.3821  1.3821  2.0790  2.0790
  1.2749  1.2749  2.7173  1.5915  1.5915  2.5928  2.5349  2.5349  2.3812  2.3812
  2.3586  2.3586  1.9336  1.9336  2.0512  2.0512  2.1413

  free energy =  -0.659835235457E+02  energy without entropy=  -0.659847016501E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1565: real time    0.1565
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5316: real time    0.5316
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0271: real time    0.0271
    --------------------------------------------
      LOOP:  cpu time    0.7722: real time    0.7722

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.6151893E-05  (-0.3706204E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6119211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7259
  3.3938  3.3938  0.6055  0.6055  0.3727  0.4582  0.7570  0.7570  0.6635  1.1624
  1.1624  0.8464  0.9473  0.9473  1.6257  1.6257  1.3052  1.3052  2.1684  2.1684
  2.9448  1.2765  1.4747  1.5766  2.6126  2.6126  2.5286  2.5286  2.5520  2.4305
  2.4305  1.7011  2.3424  1.9693  1.9830  1.9830  2.1835  2.1835

  free energy =  -0.659835296976E+02  energy without entropy=  -0.659847078187E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1742: real time    0.1742
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5121: real time    0.5122
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0296: real time    0.0296
    --------------------------------------------
      LOOP:  cpu time    0.7739: real time    0.7739

 eigenvalue-minimisations  :   124
 total energy-change (2. order) :-0.5837977E-05  (-0.2176326E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6119224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7280
  3.4442  3.3609  0.3845  0.3845  0.6543  0.6543  0.5519  1.4698  1.4698  0.7368
  0.7368  1.2721  1.2721  0.8503  0.9345  1.0449  1.0449  2.0581  2.0581  2.9465
  1.3676  1.3676  1.4086  1.7199  1.7199  1.6984  2.6771  2.6771  2.5534  2.5534
  2.4545  2.4545  2.4337  2.4337  2.2724  2.2724  2.0385  2.0385  1.9209

  free energy =  -0.659835355356E+02  energy without entropy=  -0.659847136994E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1597: real time    0.1597
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5745: real time    0.5745
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    0.8200: real time    0.8200

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1644864E-05  (-0.1136456E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6119233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7716
  2.7302  2.7302  3.1683  3.1683  0.3853  0.4812  0.4812  0.7972  0.7972  0.6600
  1.0557  1.0557  1.0003  1.3291  1.3291  1.1726  1.1726  2.7233  2.5082  2.5082
  2.6161  2.5059  2.5059  2.5387  1.5271  1.5271  2.2760  2.2760  2.2445  1.8200
  1.8200  1.9898  1.9898  1.4924  1.6228

  free energy =  -0.659835371804E+02  energy without entropy=  -0.659847153530E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1574
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5454: real time    0.5454
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.7882: real time    0.7882

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1049485E-05  (-0.1593589E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6119235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7661
  2.6927  2.6927  0.3055  3.1824  3.1824  0.4596  0.8537  0.8537  0.6876  0.6876
  0.7219  0.9920  0.9920  1.0023  1.3294  1.3294  1.2129  1.2804  2.7131  2.7131
  1.5982  1.5982  2.7096  1.5442  2.5431  2.4493  2.4493  2.4798  1.8446  1.8446
  2.2508  2.2508  1.8912  1.8912  2.1750  2.1750

  free energy =  -0.659835382299E+02  energy without entropy=  -0.659847164168E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5863: real time    0.5864
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7482: real time    0.7483

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4586086E-06  (-0.4916398E-08)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6119235 magnetization 

  free energy =  -0.659835386885E+02  energy without entropy=  -0.659847168794E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1625: real time    0.1625
    STRESS:  cpu time    0.4430: real time    0.4430
    FORCOR:  cpu time    0.1624: real time    0.1624
    FORHAR:  cpu time    0.0465: real time    0.0465
    MIXING:  cpu time    0.0279: real time    0.0279
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53045

 E6    (eV) :    -0.3652
 E8    (eV) :    -0.1653
 % E8        : 31.15
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4750.75924  4780.18536 -5630.47396   139.88449     7.24726    -5.95118
  Hartree  4719.21018  4730.61390 -4576.77291    65.47910     3.24870    -3.17497
  E(xc)    -113.43281  -113.45708  -117.58671     0.51271     0.01921    -0.01378
  Local   -9817.24397 -9856.64163  9809.74876  -195.25209   -10.14627     8.92570
  n-local   -17.58797   -18.40521   -19.78712     1.09933    -0.01191    -0.00849
  augment    -2.24617    -2.23890    -2.15446    -0.05527    -0.00065     0.00068
  Kinetic   441.74931   443.65760   527.48578   -15.98893    -0.34197     0.31020
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25451    -0.21561    -0.00122     0.02390     0.00647    -0.00308
  -------------------------------------------------------------------------------------
  Total     -29.66434   -27.11922    -0.15948    -4.29675     0.02083     0.08509
  in kB     -84.81779   -77.54063    -0.45599   -12.28550     0.05956     0.24328
  external pressure =      -54.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.62 kB
  total pressure  =    -53.65 kB
  Total+kin.   -83.808     -76.738      -0.415     -11.646       0.014       0.186


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.51398701 eV

  energy  without entropy=      -66.51516520  energy(sigma->0) =      -66.51428156
  enthalpy is  TOTEN    =       -66.51395204 eV   P V=        0.00003497

 d Force = 0.8575486E-02[ 0.415E-02, 0.130E-01]  d Energy = 0.8578846E-02-0.336E-05
 d Force = 0.1148446E+01[ 0.113E+01, 0.116E+01]  d Ewald  = 0.1148534E+01-0.874E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1548: real time    0.1548


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.513952  see above
  kinetic energy EKIN   =         0.321934
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.32 K)
  nose potential ES     =         1.151030
  nose kinetic   EPS    =         3.262531
  ---------------------------------------------------
  total energy   ETOTAL =       -61.778458 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.0355: real time    0.0355
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0366: real time    0.0366
     LOOP+:  cpu time    8.9484: real time    8.9486


--------------------------------------- Iteration    240(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1651: real time    0.1651
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6347: real time    0.6347
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8640: real time    0.8640

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3377623E-01  (-0.1068599E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6107818 magnetization 

  free energy =  -0.660173144577E+02  energy without entropy=  -0.660185868517E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1583
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8172: real time    0.8175
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0319: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time    1.0655: real time    1.0659

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.7573429E-03  (-0.1380713E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6108468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7445
  2.7389  2.7389  3.2936  0.2845  0.4853  0.4853  3.0044  0.7500  0.7500  0.6950
  0.7391  1.2402  1.2402  0.9829  0.9829  1.0435  1.1196  1.1196  2.7537  2.7537
  1.4140  1.4140  2.7275  1.6027  1.6027  1.6695  1.9269  1.9269  2.5584  2.5584
  2.4553  2.4553  1.7990  2.2709  2.2709  2.2514  2.2514  1.9339

  free energy =  -0.660180718006E+02  energy without entropy=  -0.660193100678E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1551: real time    0.1551
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7802: real time    0.7802
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    1.0225: real time    1.0226

 eigenvalue-minimisations  :   242
 total energy-change (2. order) :-0.7443093E-04  (-0.7240320E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6108843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7255
  3.2654  2.7665  2.7665  0.2800  2.9626  2.8302  2.8302  0.4790  0.4790  0.6837
  0.6837  0.8243  0.8243  0.7292  1.2660  1.2660  1.0047  1.0047  0.9874  1.0881
  1.2213  1.3852  1.3852  1.3825  1.6616  1.6616  1.9364  1.9364  2.7251  1.9424
  1.9424  2.5772  2.5772  2.4517  2.4517  2.2674  2.2674  2.2504  2.2504

  free energy =  -0.660181462315E+02  energy without entropy=  -0.660193845715E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1516: real time    0.1516
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8002: real time    0.8003
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0353: real time    0.0353
    --------------------------------------------
      LOOP:  cpu time    1.0483: real time    1.0484

 eigenvalue-minimisations  :   246
 total energy-change (2. order) :-0.1136578E-04  (-0.2166451E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6108708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7459
  2.7924  2.7924  3.3289  0.2578  0.4311  0.5481  0.5481  0.6477  0.6477  1.5548
  1.5548  0.9592  1.0570  1.0570  1.3156  1.3156  1.2638  1.4071  1.4071  2.7206
  2.5342  2.5342  2.6443  2.5150  2.5150  2.1001  2.1001  2.2350  2.2350  1.7073
  1.9528  1.9528  1.9584  2.2586  2.2586

  free energy =  -0.660181575973E+02  energy without entropy=  -0.660193963475E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1583
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5155: real time    0.5156
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0427: real time    0.0427
    --------------------------------------------
      LOOP:  cpu time    0.7795: real time    0.7796

 eigenvalue-minimisations  :   132
 total energy-change (2. order) :-0.2037867E-05  (-0.1723568E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6108694 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7508
  2.8543  2.8543  3.3396  0.2495  0.4315  0.5486  0.5486  0.6824  0.6824  0.8870
  0.8870  1.1164  1.1164  1.2383  1.2383  1.5749  1.5749  1.3108  2.6990  2.6990
  2.5066  2.5066  1.4883  2.2384  2.2384  2.4823  2.4823  2.3173  2.3173  2.3156
  1.7049  1.9144  1.9144  2.0680  2.0680  1.9334

  free energy =  -0.660181596352E+02  energy without entropy=  -0.660193981987E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1629: real time    0.1629
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5746: real time    0.5746
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0269: real time    0.0269
    --------------------------------------------
      LOOP:  cpu time    0.8222: real time    0.8222

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.1880256E-05  (-0.3317094E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6108697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7413
  3.5131  0.2644  0.4361  0.6046  0.6046  0.5306  0.5306  2.7596  2.7596  0.8841
  1.1450  1.1450  0.9827  1.1114  1.1114  1.4287  1.4287  1.3459  2.7612  2.5290
  2.5290  2.6581  2.5701  2.5701  1.4835  2.4734  2.1568  2.1568  1.7752  1.7752
  2.2582  2.2582  2.0043  2.0043  1.9503  1.9503  1.9783

  free energy =  -0.660181577549E+02  energy without entropy=  -0.660193964745E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5558: real time    0.5558
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7162: real time    0.7162

 eigenvalue-minimisations  :   154
 total energy-change (2. order) : 0.3938217E-06  (-0.1008804E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6108697 magnetization 

  free energy =  -0.660181573611E+02  energy without entropy=  -0.660193960799E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0562: real time    0.0562
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1653: real time    0.1653
    STRESS:  cpu time    0.4509: real time    0.4510
    FORCOR:  cpu time    0.1642: real time    0.1642
    FORHAR:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0299: real time    0.0299
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53063

 E6    (eV) :    -0.3653
 E8    (eV) :    -0.1653
 % E8        : 31.15
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4752.52537  4777.38641 -5630.57366   139.55692     6.93431    -5.87204
  Hartree  4719.52580  4729.51826 -4577.03139    65.17275     3.11615    -3.10273
  E(xc)    -113.38638  -113.42749  -117.54930     0.51555     0.01855    -0.01351
  Local   -9819.33305 -9853.05004  9810.25266  -194.66518    -9.72309     8.76888
  n-local   -17.52716   -18.36917   -19.73878     1.09365    -0.01054    -0.00518
  augment    -2.23931    -2.23184    -2.15027    -0.05431    -0.00060     0.00065
  Kinetic   441.14684   443.64965   527.25066   -16.01211    -0.33374     0.30056
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25411    -0.22328    -0.00124     0.02221     0.00591    -0.00291
  -------------------------------------------------------------------------------------
  Total     -30.15964   -27.36515    -0.15895    -4.37051     0.00695     0.07372
  in kB     -86.23395   -78.24382    -0.45448   -12.49637     0.01987     0.21079
  external pressure =      -54.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.63 kB
  total pressure  =    -54.35 kB
  Total+kin.   -85.089     -77.558      -0.407     -11.956      -0.039       0.116


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.54878593 eV

  energy  without entropy=      -66.55002465  energy(sigma->0) =      -66.54909561
  enthalpy is  TOTEN    =       -66.54875095 eV   P V=        0.00003497

 d Force = 0.3479826E-01[ 0.303E-01, 0.393E-01]  d Energy = 0.3479891E-01-0.658E-06
 d Force = 0.1132384E+01[ 0.112E+01, 0.115E+01]  d Ewald  = 0.1132534E+01-0.150E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1598


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.548751  see above
  kinetic energy EKIN   =         0.338516
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.36 K)
  nose potential ES     =         1.167904
  nose kinetic   EPS    =         3.263521
  ---------------------------------------------------
  total energy   ETOTAL =       -61.778810 eV

  maximum distance moved by ions :      0.25E-02


 mean value of Nose-termostat <S>:     1.787 mean value of <T> :   467.494
 mean temperature <T/S>/<1/S>  :   473.306

    WAVPRE:  cpu time    0.0348: real time    0.0348
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0388: real time    0.0388
     LOOP+:  cpu time    7.4810: real time    7.4818


--------------------------------------- Iteration    241(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1604
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6243: real time    0.6243
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    0.8492: real time    0.8492

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.5548821E-01  (-0.1191036E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6097170 magnetization 

  free energy =  -0.660736459623E+02  energy without entropy=  -0.660752090073E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7525: real time    0.7525
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    0.9979: real time    0.9979

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.8226055E-03  (-0.1692892E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6097390 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7368
  3.8256  2.6972  2.6972  0.2781  0.5106  0.5106  0.5035  0.7407  0.7407  0.7765
  0.7765  1.3393  1.3393  1.0834  1.0834  0.9309  1.0477  1.3627  1.3627  1.2399
  2.7825  2.7341  2.6979  2.5094  2.5094  2.3430  2.3430  2.4734  2.4734  2.4718
  1.6260  1.7981  1.7981  2.0450  2.0450  1.9251  1.9251  2.1934  2.1934

  free energy =  -0.660744685678E+02  energy without entropy=  -0.660759417252E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7781: real time    0.7781
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0285: real time    0.0285
    --------------------------------------------
      LOOP:  cpu time    1.0254: real time    1.0255

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.1368620E-03  (-0.9084998E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6097656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7310
  3.4121  0.4215  0.5608  0.5608  0.5353  0.7656  0.7656  0.6539  1.5439  1.5439
  1.1766  1.1766  0.9764  1.0746  1.0746  1.1917  2.3502  2.3502  1.8167  1.8167
  2.2961  2.2961  1.8804  1.8804  2.6938  2.4385  2.4385  2.4318  2.4318  2.5762
  2.4962  2.4962  2.0569  2.1453  2.2585

  free energy =  -0.660746054298E+02  energy without entropy=  -0.660760741277E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1588: real time    0.1588
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8481: real time    0.8481
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    1.0900: real time    1.0901

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.6989458E-05  (-0.2325961E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6097612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7250
  3.4900  0.4582  0.4582  0.5328  0.5475  0.5475  1.0085  1.0085  2.3396  2.3396
  0.8430  0.8430  1.6107  1.6107  0.9800  1.1398  1.1398  1.1384  1.2611  1.7239
  1.7239  2.3461  2.3461  2.4794  2.4794  2.6152  2.6152  2.5849  2.4897  2.4225
  2.4225  1.9952  1.9952  2.1663  2.1663  2.2319

  free energy =  -0.660746124192E+02  energy without entropy=  -0.660760816267E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1641: real time    0.1642
    SETDIJ:  cpu time    0.0037: real time    0.0037
     EDDAV:  cpu time    0.6025: real time    0.6025
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0268: real time    0.0268
    --------------------------------------------
      LOOP:  cpu time    0.8526: real time    0.8527

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.2133535E-04  (-0.1514414E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6097622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7351
  3.6589  0.4852  0.4852  0.5324  0.5601  0.5601  2.3584  2.3584  0.9431  0.9431
  0.7729  1.4152  1.4152  0.8867  1.1777  1.1777  1.0787  1.1390  1.5074  1.5074
  1.7360  1.7360  2.7827  2.7827  2.3548  2.3548  2.4551  2.4551  2.4965  2.4965
  2.5053  2.0073  2.0073  2.3230  2.3230  2.2279  2.1928

  free energy =  -0.660746337546E+02  energy without entropy=  -0.660761033458E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1560: real time    0.1560
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5699: real time    0.5699
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    0.8115: real time    0.8116

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1890011E-04  (-0.1126145E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6097630 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7387
  3.6343  2.4056  2.4056  0.4602  0.5790  0.5790  0.5445  0.5445  1.0208  1.0208
  1.5175  1.5175  0.7838  0.9394  0.9394  1.1555  1.1555  2.8038  2.7534  1.7755
  1.7755  2.4309  2.4309  2.2836  2.2836  2.5387  2.5387  2.5014  2.1686  2.1686
  2.3931  2.3333  2.2297  1.9548  1.6240  1.5293  1.2352  1.1153

  free energy =  -0.660746526547E+02  energy without entropy=  -0.660761223006E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6094: real time    0.6095
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.8558: real time    0.8558

 eigenvalue-minimisations  :   170
 total energy-change (2. order) :-0.1145003E-04  (-0.1381257E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6097635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7480
  3.8238  2.4209  2.4209  0.5716  0.5716  0.5194  0.5437  0.5437  1.5753  1.5753
  0.9796  0.9796  0.7645  0.9523  0.9523  1.0327  1.0715  1.0715  1.2690  1.2690
  1.6296  1.8036  1.8036  2.8321  2.7537  1.9179  2.3324  2.3324  2.4160  2.4160
  2.5712  2.5456  2.5456  2.0443  2.1761  2.1761  2.2221  2.3719  2.3719

  free energy =  -0.660746641047E+02  energy without entropy=  -0.660761339393E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1613: real time    0.1618
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5647: real time    0.5647
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.8103: real time    0.8107

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.7647897E-05  (-0.4145915E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6097640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7830
  3.4474  0.4032  0.7182  0.7182  0.5245  0.6773  0.6773  1.1660  1.1660  0.9898
  1.0771  1.0771  1.3737  1.3737  2.9957  1.5582  1.5582  2.0582  2.0582  1.6115
  2.4396  2.4396  1.9310  1.9310  2.7253  2.7253  2.3846  2.3846  2.4939  2.4939
  2.4153  2.4153  2.1597  2.2452  1.9928

  free energy =  -0.660746717526E+02  energy without entropy=  -0.660761416636E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5782: real time    0.5782
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0530: real time    0.0530
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    0.8176: real time    0.8177

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.2498140E-05  (-0.1806284E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6097642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7850
  3.5785  0.7197  0.7197  0.5174  0.5830  0.5830  1.1380  1.1380  0.7263  3.1045
  0.9725  1.1083  1.1083  1.3534  1.3534  1.1408  2.2888  2.2888  1.3393  1.5073
  2.4284  2.4284  2.7221  2.7221  1.8651  1.8651  1.8770  2.3435  2.3435  2.5559
  2.4775  2.4775  2.0538  2.1544  2.2916  2.3841

  free energy =  -0.660746742508E+02  energy without entropy=  -0.660761443237E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1618
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5595: real time    0.5595
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0532: real time    0.0532
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.8027: real time    0.8027

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1217291E-05  (-0.7212284E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6097641 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8045
  3.6697  3.3251  0.6894  0.6894  0.5165  0.5696  0.5696  1.5480  1.5480  0.7831
  1.1849  1.1849  0.9797  0.9797  1.0361  2.8728  2.8728  1.2756  1.2756  1.3274
  1.7841  1.7841  2.4318  2.4318  2.5917  2.5073  2.4932  2.4932  2.3965  2.3965
  1.7896  2.2242  2.2242  1.9239  2.0340  2.0340  2.3273

  free energy =  -0.660746754681E+02  energy without entropy=  -0.660761455763E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5812: real time    0.5812
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0532: real time    0.0532
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.8223: real time    0.8224

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1843950E-05  (-0.4212924E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6097642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8127
  4.1018  3.3318  0.7134  0.7134  0.5165  0.5700  0.5700  0.7480  1.2067  1.2067
  0.9564  0.9564  0.9507  1.4819  1.4819  1.2173  1.2173  1.3553  1.9771  1.9771
  2.9143  2.8563  1.5655  2.4402  2.4402  2.6481  2.4554  2.4554  2.4723  2.4723
  2.4989  1.7106  2.3427  2.2947  2.1624  1.9421  1.9421  2.0196

  free energy =  -0.660746773120E+02  energy without entropy=  -0.660761474078E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1687: real time    0.1687
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6040: real time    0.6040
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7747: real time    0.7748

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.3391801E-06  (-0.1424029E-08)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6097642 magnetization 

  free energy =  -0.660746776512E+02  energy without entropy=  -0.660761477115E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0557: real time    0.0557
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1673: real time    0.1673
    STRESS:  cpu time    0.4401: real time    0.4401
    FORCOR:  cpu time    0.1680: real time    0.1680
    FORHAR:  cpu time    0.0431: real time    0.0431
    MIXING:  cpu time    0.0283: real time    0.0283
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53092

 E6    (eV) :    -0.3655
 E8    (eV) :    -0.1654
 % E8        : 31.16
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4754.50814  4774.43668 -5630.67991   139.08132     6.57595    -5.80914
  Hartree  4719.84929  4728.48849 -4577.26795    64.88349     2.96616    -3.03039
  E(xc)    -113.33596  -113.39622  -117.50945     0.51815     0.01778    -0.01330
  Local   -9821.65005 -9849.43315  9810.76145  -193.99573    -9.24014     8.62489
  n-local   -17.46627   -18.33946   -19.69007     1.09054    -0.00879    -0.00186
  augment    -2.23183    -2.22391    -2.14591    -0.05303    -0.00052     0.00067
  Kinetic   440.46970   443.66012   526.99648   -16.01627    -0.32631     0.29457
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25585    -0.23403    -0.00126     0.02107     0.00527    -0.00272
  -------------------------------------------------------------------------------------
  Total     -30.73048   -27.65914    -0.15428    -4.47047    -0.01060     0.06271
  in kB     -87.86614   -79.08441    -0.44112   -12.78218    -0.03031     0.17930
  external pressure =      -55.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.68 kB
  total pressure  =    -55.12 kB
  Total+kin.   -86.531     -78.434      -0.387     -12.318      -0.105       0.050


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.60559856 eV

  energy  without entropy=      -66.60706862  energy(sigma->0) =      -66.60596608
  enthalpy is  TOTEN    =       -66.60556359 eV   P V=        0.00003497

 d Force = 0.5679072E-01[ 0.508E-01, 0.628E-01]  d Energy = 0.5681264E-01-0.219E-04
 d Force = 0.1072999E+01[ 0.104E+01, 0.110E+01]  d Ewald  = 0.1073223E+01-0.224E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1598


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.605564  see above
  kinetic energy EKIN   =         0.375353
  kin. lattice  EKIN_LAT=         0.000000  (temperature  362.98 K)
  nose potential ES     =         1.184782
  nose kinetic   EPS    =         3.266040
  ---------------------------------------------------
  total energy   ETOTAL =       -61.779388 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.0355: real time    0.0355
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0371: real time    0.0371
     LOOP+:  cpu time   11.6649: real time   11.6659


--------------------------------------- Iteration    242(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1692: real time    0.1692
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6432: real time    0.6432
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0083: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    0.8770: real time    0.8770

 eigenvalue-minimisations  :   182
 total energy-change (2. order) :-0.6876274E-01  (-0.1392641E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6086335 magnetization 

  free energy =  -0.661434400540E+02  energy without entropy=  -0.661457537162E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1640: real time    0.1640
    SETDIJ:  cpu time    0.0060: real time    0.0060
     EDDAV:  cpu time    0.7854: real time    0.7854
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0375: real time    1.0375

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1082721E-02  (-0.2240520E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6086538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8390
  4.3166  1.4924  1.4924  0.4902  0.5913  0.5913  0.7428  0.7428  0.7629  0.9254
  0.9254  1.2125  1.2125  2.9360  2.9360  1.3317  1.9911  1.9911  1.7258  1.7258
  1.6267  1.6267  2.7031  2.7031  2.5859  2.5859  1.9772  1.9772  2.4339  2.4339
  2.4591  2.3204  2.3204  2.2379  2.2379

  free energy =  -0.661445227749E+02  energy without entropy=  -0.661466266315E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7250: real time    0.7250
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    0.9642: real time    0.9643

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.1466920E-03  (-0.1104157E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6086955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8113
  4.3306  1.4951  1.4951  0.4932  0.6003  0.6003  0.6333  0.8087  0.8087  0.8432
  0.8432  0.9991  1.2338  1.2338  2.9654  1.3311  1.4539  1.9999  1.9999  1.7038
  1.7038  1.6653  2.8566  2.7413  2.7413  2.6213  2.6213  1.9645  1.9645  2.4393
  2.4393  2.4513  2.3166  2.3166  2.2706  2.2200

  free energy =  -0.661446694668E+02  energy without entropy=  -0.661467714191E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.8452: real time    0.8453
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.0867: real time    1.0867

 eigenvalue-minimisations  :   266
 total energy-change (2. order) :-0.7376171E-05  (-0.3604365E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6086798 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7989
  4.3375  1.1497  1.1497  1.4594  1.4594  0.6014  0.6014  0.4937  0.5774  0.6823
  0.8534  0.8534  3.0621  1.0065  2.8630  2.8630  1.1248  1.3550  1.3550  1.3331
  1.9665  1.9665  1.7108  1.7108  2.6750  2.6080  2.6080  1.7400  2.3928  2.3928
  2.4581  2.3672  2.3672  2.2102  2.0804  2.0804  2.0413

  free energy =  -0.661446768430E+02  energy without entropy=  -0.661467788983E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5808: real time    0.5808
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.8215: real time    0.8215

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.7460315E-05  (-0.8136876E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6086786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8034
  4.3024  1.4551  1.4551  0.4784  0.6190  0.6190  0.5840  0.8467  0.8467  0.8467
  0.8467  0.8964  1.3752  1.3752  3.0760  1.1863  1.3158  1.8923  1.8923  2.8284
  2.8284  1.4446  1.6824  1.6824  1.9048  1.9048  1.9532  2.1748  2.1748  2.6487
  2.5521  2.5521  2.3838  2.3838  2.4447  2.4047  2.4047  2.2672

  free energy =  -0.661446843033E+02  energy without entropy=  -0.661467874582E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1544: real time    0.1544
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5677: real time    0.5677
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0355: real time    0.0355
    --------------------------------------------
      LOOP:  cpu time    0.8156: real time    0.8156

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.4709886E-05  (-0.1107639E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6086781 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8090
  4.3056  1.4883  1.4883  0.4326  0.5528  0.6885  0.6885  3.1243  0.6254  0.8695
  0.8695  0.8413  1.0043  1.0043  1.1742  1.4632  1.4632  1.3428  2.8328  2.8328
  1.6442  1.6442  1.8836  1.8836  1.9133  1.9133  2.2111  2.2111  1.8575  2.5859
  2.5859  2.5818  2.4097  2.4097  2.4438  2.2533  2.2533  2.3866  2.3866

  free energy =  -0.661446890132E+02  energy without entropy=  -0.661467924979E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1564: real time    0.1564
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5301: real time    0.5301
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0569: real time    0.0569
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.7730: real time    0.7730

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.4210711E-05  (-0.2837651E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6086776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8607
  3.9740  0.8281  0.8281  0.5134  0.5630  1.4589  1.4589  0.7436  0.8711  0.8711
  1.1235  1.1526  1.4779  1.4779  1.5271  2.0250  2.0250  2.9096  1.7870  1.7870
  1.8292  2.0853  2.0853  2.7773  2.5375  2.5375  2.6581  2.2742  2.2742  2.5477
  2.5477  2.4538  2.4538  2.2703  2.3894

  free energy =  -0.661446932239E+02  energy without entropy=  -0.661467967281E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1595
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5397: real time    0.5397
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0267: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time    0.7851: real time    0.7852

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1523058E-05  (-0.1871434E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6086771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8566
  3.9263  1.4913  1.4913  0.5176  0.6721  0.6721  0.6159  0.7966  0.9719  0.9719
  1.1383  1.1383  1.1501  1.1501  2.9876  1.9144  1.9144  1.5607  1.7182  2.0426
  2.0426  2.1987  2.1987  2.1122  2.1122  2.5504  2.5504  2.6641  2.6203  2.5564
  2.5564  2.4152  2.4152  2.3799  2.3111  2.3111

  free energy =  -0.661446947470E+02  energy without entropy=  -0.661467980427E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1632: real time    0.1632
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5595: real time    0.5596
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    0.8049: real time    0.8050

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1183607E-05  (-0.6906724E-08)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6086773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8715
  4.3921  1.5600  1.5600  0.5189  0.6716  0.6716  0.5912  0.7450  0.8951  0.9638
  0.9638  1.3698  1.3698  1.1553  1.1915  2.9799  1.9738  1.9738  1.5392  1.9806
  1.9806  1.8544  2.0765  2.0765  2.5987  2.5987  2.4391  2.4391  2.2203  2.2203
  2.5979  2.5979  2.6562  2.6433  2.2762  2.4779  2.4257

  free energy =  -0.661446959306E+02  energy without entropy=  -0.661467991732E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1658: real time    0.1658
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5307: real time    0.5307
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0303: real time    0.0302
    --------------------------------------------
      LOOP:  cpu time    0.7829: real time    0.7829

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1599537E-05  (-0.6391828E-08)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6086773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8899
  5.1130  0.5225  0.5318  1.5199  1.5199  0.7954  0.7954  0.7296  0.8847  0.8847
  0.9495  0.9495  1.5378  1.5378  1.1957  1.1957  2.9372  1.5746  1.9765  1.9765
  2.7960  2.6392  2.6392  2.5342  2.5342  2.0273  2.0273  2.6253  2.6253  2.5362
  2.5362  2.0854  2.0854  2.4292  2.1885  2.1885  1.9961  2.1943

  free energy =  -0.661446975301E+02  energy without entropy=  -0.661468006769E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1622: real time    0.1622
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5666: real time    0.5666
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7308: real time    0.7308

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.8151192E-06  (-0.3304812E-08)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6086773 magnetization 

  free energy =  -0.661446983452E+02  energy without entropy=  -0.661468014931E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0573
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1650: real time    0.1650
    STRESS:  cpu time    0.4395: real time    0.4395
    FORCOR:  cpu time    0.1635: real time    0.1635
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0283: real time    0.0283
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53130

 E6    (eV) :    -0.3658
 E8    (eV) :    -0.1655
 % E8        : 31.15
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4756.67906  4771.44140 -5630.78918   138.51468     6.18483    -5.74790
  Hartree  4720.18058  4727.56792 -4577.46469    64.62284     2.80191    -2.95506
  E(xc)    -113.28547  -113.36646  -117.47064     0.52038     0.01692    -0.01312
  Local   -9824.14719 -9845.92118  9811.23612  -193.29653    -8.71078     8.47818
  n-local   -17.40819   -18.31554   -19.64321     1.08889    -0.00676     0.00112
  augment    -2.22426    -2.21577    -2.14164    -0.05150    -0.00049     0.00069
  Kinetic   439.75445   443.70296   526.74110   -15.99678    -0.31976     0.29138
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25954    -0.24674    -0.00128     0.02064     0.00460    -0.00252
  -------------------------------------------------------------------------------------
  Total     -31.32820   -27.97107    -0.15108    -4.57737    -0.02953     0.05276
  in kB     -89.57516   -79.97629    -0.43197   -13.08785    -0.08442     0.15085
  external pressure =      -56.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.76 kB
  total pressure  =    -55.90 kB
  Total+kin.   -88.022     -79.298      -0.371     -12.675      -0.174      -0.008


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.67599543 eV

  energy  without entropy=      -66.67809858  energy(sigma->0) =      -66.67652122
  enthalpy is  TOTEN    =       -66.67596046 eV   P V=        0.00003497

 d Force = 0.7037277E-01[ 0.621E-01, 0.786E-01]  d Energy = 0.7039687E-01-0.241E-04
 d Force = 0.9333098E+00[ 0.885E+00, 0.982E+00]  d Ewald  = 0.9336068E+00-0.297E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1623


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.675960  see above
  kinetic energy EKIN   =         0.423290
  kin. lattice  EKIN_LAT=         0.000000  (temperature  409.34 K)
  nose potential ES     =         1.201671
  nose kinetic   EPS    =         3.270972
  ---------------------------------------------------
  total energy   ETOTAL =       -61.780027 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.0383: real time    0.0383
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0376: real time    0.0376
     LOOP+:  cpu time   10.6336: real time   10.6339


--------------------------------------- Iteration    243(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1615: real time    0.1615
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6965: real time    0.6966
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0535: real time    0.0535
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.9200: real time    0.9200

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.7149528E-01  (-0.1631485E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6076060 magnetization 

  free energy =  -0.662161928133E+02  energy without entropy=  -0.662200925363E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1660: real time    0.1660
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7800: real time    0.7800
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    1.0311: real time    1.0311

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1332733E-02  (-0.2884749E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6077004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9327
  4.8847  0.5610  0.5610  0.6044  1.0969  1.0969  0.8598  0.8598  1.0104  1.0104
  1.1806  1.1806  1.9021  1.9021  1.5611  1.5611  1.9559  1.9559  2.7145  2.7145
  2.8642  2.4393  2.4393  2.1344  2.1344  2.1612  2.2228  2.2228  2.7492  2.4716
  2.5688  2.5688  2.5672  2.5672  2.3590

  free energy =  -0.662175255460E+02  energy without entropy=  -0.662210448303E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1966: real time    0.1968
    SETDIJ:  cpu time    0.0050: real time    0.0050
     EDDAV:  cpu time    0.7382: real time    0.7386
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0270: real time    0.0270
    --------------------------------------------
      LOOP:  cpu time    1.0226: real time    1.0232

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.1603363E-03  (-0.1441065E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6077125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9053
  4.8968  0.8181  0.8181  0.5000  0.5975  1.0085  1.0085  0.8780  0.8780  1.0031
  1.0031  1.1613  1.1613  1.8984  1.8984  1.5873  1.5873  1.9659  1.9659  2.8922
  2.7168  2.7168  2.4209  2.4209  2.1436  2.1436  2.7431  2.1498  2.2182  2.2182
  2.6281  2.5479  2.5479  2.5701  2.4764  2.3993

  free energy =  -0.662176858822E+02  energy without entropy=  -0.662211997822E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1688: real time    0.1688
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.8346: real time    0.8347
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    1.0879: real time    1.0880

 eigenvalue-minimisations  :   254
 total energy-change (2. order) :-0.1180480E-04  (-0.4825200E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6077100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8929
  4.9665  1.0295  1.0295  0.6065  0.6065  0.5833  0.8438  0.8438  1.1351  1.1351
  0.9614  0.9614  1.1649  1.1649  1.8738  1.8738  1.5904  1.5904  2.0449  2.0449
  2.9229  2.7237  2.7237  2.4252  2.4252  2.1281  2.1281  2.1381  2.2275  2.2275
  2.6935  2.6611  2.5588  2.5588  2.5640  2.4761  2.4035

  free energy =  -0.662176976870E+02  energy without entropy=  -0.662212108914E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1582: real time    0.1582
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5644: real time    0.5644
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0272: real time    0.0272
    --------------------------------------------
      LOOP:  cpu time    0.8063: real time    0.8063

 eigenvalue-minimisations  :   154
 total energy-change (2. order) : 0.1337704E-05  (-0.5589641E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6077096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9044
  5.0698  3.1938  1.1483  1.1483  0.5744  0.6843  0.6843  0.6539  1.8935  1.8935
  0.8938  0.8938  1.2358  1.2358  1.0313  1.0958  1.2381  1.3607  1.5359  1.7450
  1.7450  2.8007  2.6676  2.6676  2.2213  2.2213  2.0769  2.3928  2.3928  2.1418
  2.6595  2.2276  2.5233  2.5233  2.5178  2.5178  2.4688  2.3903

  free energy =  -0.662176963493E+02  energy without entropy=  -0.662212104916E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1636: real time    0.1637
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5422: real time    0.5422
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    0.7924: real time    0.7924

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2463615E-05  (-0.5758915E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6077095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8990
  5.1052  3.1932  0.4759  1.1921  1.1921  0.6744  0.6744  0.6560  1.9672  1.9672
  0.7943  1.3022  1.3022  0.9895  0.9895  1.0105  1.1260  1.1614  1.2629  1.6511
  1.8738  1.8738  2.8079  2.6748  2.6748  2.2293  2.2293  2.1227  2.1227  2.6709
  2.5463  2.5463  2.3656  2.3656  2.5658  2.5658  2.4403  2.3256  2.3729

  free energy =  -0.662176988130E+02  energy without entropy=  -0.662212135930E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1588: real time    0.1588
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5737: real time    0.5737
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0283: real time    0.0283
    --------------------------------------------
      LOOP:  cpu time    0.8170: real time    0.8170

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.2072592E-05  (-0.1706123E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6077096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9322
  4.8253  1.2597  1.2597  0.6856  0.6856  0.6438  0.8082  0.8082  0.9488  1.1278
  1.2985  1.2985  1.7385  1.7385  2.1845  2.1845  1.5961  1.5961  2.9321  2.8869
  1.9344  2.7150  2.0999  2.0999  2.3614  2.3614  2.5266  2.5266  2.5628  2.4642
  2.4221  2.3548  2.3548  2.1540  2.1826

  free energy =  -0.662177008855E+02  energy without entropy=  -0.662212151336E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1605
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5609: real time    0.5609
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7233: real time    0.7233

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.6383607E-06  (-0.5135748E-08)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6077096 magnetization 

  free energy =  -0.662177015239E+02  energy without entropy=  -0.662212157174E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0550: real time    0.0550
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1625: real time    0.1625
    STRESS:  cpu time    0.4388: real time    0.4389
    FORCOR:  cpu time    0.1643: real time    0.1645
    FORHAR:  cpu time    0.0420: real time    0.0420
    MIXING:  cpu time    0.0240: real time    0.0240
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53172

 E6    (eV) :    -0.3661
 E8    (eV) :    -0.1657
 % E8        : 31.15
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.00686  4768.53137 -5630.89811   137.91295     5.77336    -5.67312
  Hartree  4720.53185  4726.81520 -4577.60671    64.40209     2.62654    -2.87347
  E(xc)    -113.23926  -113.34174  -117.43678     0.52216     0.01599    -0.01293
  Local   -9826.78154 -9842.67738  9811.63815  -192.61608    -8.14830     8.31225
  n-local   -17.35684   -18.29784   -19.60233     1.08723    -0.00464     0.00345
  augment    -2.21713    -2.20820    -2.13783    -0.04971    -0.00047     0.00070
  Kinetic   439.04650   443.80093   526.51467   -15.94698    -0.31396     0.28969
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26453    -0.25998    -0.00130     0.02109     0.00394    -0.00233
  -------------------------------------------------------------------------------------
  Total     -31.89173   -28.25528    -0.14790    -4.66725    -0.04755     0.04422
  in kB     -91.18645   -80.78893    -0.42287   -13.34485    -0.13595     0.12645
  external pressure =      -57.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.86 kB
  total pressure  =    -56.61 kB
  Total+kin.   -89.420     -80.044      -0.356     -12.959      -0.238      -0.055


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.74941928 eV

  energy  without entropy=      -66.75293347  energy(sigma->0) =      -66.75029782
  enthalpy is  TOTEN    =       -66.74938430 eV   P V=        0.00003497

 d Force = 0.7338670E-01[ 0.626E-01, 0.842E-01]  d Energy = 0.7342384E-01-0.371E-04
 d Force = 0.6907926E+00[ 0.619E+00, 0.763E+00]  d Ewald  = 0.6911556E+00-0.363E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1577: real time    0.1577


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.749384  see above
  kinetic energy EKIN   =         0.471577
  kin. lattice  EKIN_LAT=         0.000000  (temperature  456.03 K)
  nose potential ES     =         1.218575
  nose kinetic   EPS    =         3.278640
  ---------------------------------------------------
  total energy   ETOTAL =       -61.780593 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.0363: real time    0.0363
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0380: real time    0.0380
     LOOP+:  cpu time    8.3393: real time    8.3403


--------------------------------------- Iteration    244(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1608
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6898: real time    0.6898
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0528: real time    0.0528
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.9117: real time    0.9117

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.6386498E-01  (-0.1855500E+00)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6067764 magnetization 

  free energy =  -0.662815658640E+02  energy without entropy=  -0.662882344252E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7327: real time    0.7327
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0529: real time    0.0529
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    0.9737: real time    0.9737

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.1397025E-02  (-0.3441920E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6069474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9085
  5.0919  0.4519  0.7225  0.7225  0.6414  0.6414  1.3590  1.3590  0.7629  0.8851
  3.1775  1.0494  1.2691  1.2691  1.6235  1.6235  1.4475  2.3029  2.3029  1.7285
  1.7285  2.7127  2.7127  2.4877  2.4877  2.1128  2.1128  2.5337  2.5337  2.5674
  2.1513  2.2422  2.2422  2.4515  2.4515  2.4121  2.2412

  free energy =  -0.662829628887E+02  energy without entropy=  -0.662890910290E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1574
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.7329: real time    0.7329
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0528: real time    0.0528
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9726: real time    0.9726

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.2284401E-03  (-0.2092843E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6069740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8858
  5.0952  0.3769  3.1904  0.5596  0.7211  0.7211  0.9187  0.9187  0.7400  0.9015
  0.9015  0.9764  1.8142  1.8142  1.1727  1.1727  1.3024  1.4455  2.3755  2.3755
  1.9235  1.9235  1.8558  2.4911  2.4911  2.7081  2.6861  2.5385  2.5385  2.1619
  2.1619  2.2799  2.2799  2.5273  2.5273  2.4344  2.4116  2.2262

  free energy =  -0.662831913288E+02  energy without entropy=  -0.662893111035E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1559: real time    0.1559
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7836: real time    0.7836
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0534: real time    0.0534
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    1.0239: real time    1.0239

 eigenvalue-minimisations  :   246
 total energy-change (2. order) :-0.8510432E-05  (-0.6613483E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6069696 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8644
  5.1979  0.9432  0.9432  0.4368  0.4993  0.4993  0.7133  0.7133  3.1870  0.7382
  0.8984  1.0805  1.0805  1.8973  1.8973  1.1121  1.2001  1.3148  1.4981  2.3848
  2.3848  1.8280  1.9121  1.9121  2.5064  2.5064  2.6984  2.1418  2.1418  2.2210
  2.2210  2.6357  2.5429  2.5429  2.5707  2.5124  2.3447  2.4273  2.4273

  free energy =  -0.662831998392E+02  energy without entropy=  -0.662893232019E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1567
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6112: real time    0.6112
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0306: real time    0.0306
    --------------------------------------------
      LOOP:  cpu time    0.8560: real time    0.8560

 eigenvalue-minimisations  :   174
 total energy-change (2. order) :-0.1711051E-05  (-0.1276685E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6069701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9203
  5.0278  0.3967  0.5986  0.5986  0.9959  0.9959  0.7953  0.7953  1.0325  1.1992
  1.1992  1.5558  1.5558  1.5813  1.5813  1.6791  2.8746  1.9208  1.9208  2.6441
  2.6441  2.1680  2.1680  2.3160  2.3160  2.4403  2.4403  2.5860  2.5860  2.5632
  2.3658  2.3658  2.4296  2.4296  2.4431

  free energy =  -0.662832015503E+02  energy without entropy=  -0.662893258619E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5535: real time    0.5535
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7144: real time    0.7144

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.3131936E-06  (-0.2546311E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6069701 magnetization 

  free energy =  -0.662832018635E+02  energy without entropy=  -0.662893272913E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0554: real time    0.0554
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1632: real time    0.1632
    STRESS:  cpu time    0.4377: real time    0.4377
    FORCOR:  cpu time    0.1665: real time    0.1665
    FORHAR:  cpu time    0.0431: real time    0.0431
    MIXING:  cpu time    0.0241: real time    0.0241
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53214

 E6    (eV) :    -0.3664
 E8    (eV) :    -0.1658
 % E8        : 31.15
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.45420  4765.84856 -5631.00363   137.32519     5.35209    -5.57014
  Hartree  4720.91705  4726.28980 -4577.67742    64.23155     2.44288    -2.78218
  E(xc)    -113.20224  -113.32598  -117.41228     0.52338     0.01500    -0.01269
  Local   -9829.50560 -9839.87512  9811.92624  -191.99629    -7.56448     8.11073
  n-local   -17.31641   -18.28740   -19.57174     1.08394    -0.00261     0.00489
  augment    -2.21156    -2.20215    -2.13493    -0.04804    -0.00045     0.00070
  Kinetic   438.39337   443.97866   526.34795   -15.86037    -0.30860     0.28780
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26994    -0.27234    -0.00132     0.02247     0.00332    -0.00215
  -------------------------------------------------------------------------------------
  Total     -32.35877   -28.46361    -0.14478    -4.71816    -0.06284     0.03695
  in kB     -92.52183   -81.38460    -0.41395   -13.49040    -0.17968     0.10565
  external pressure =      -58.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.95 kB
  total pressure  =    -57.16 kB
  Total+kin.   -90.579     -80.563      -0.342     -13.116      -0.290      -0.091


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.81534083 eV

  energy  without entropy=      -66.82146626  energy(sigma->0) =      -66.81687219
  enthalpy is  TOTEN    =       -66.81530585 eV   P V=        0.00003497

 d Force = 0.6585344E-01[ 0.527E-01, 0.790E-01]  d Energy = 0.6592155E-01-0.681E-04
 d Force = 0.3405692E+00[ 0.244E+00, 0.437E+00]  d Ewald  = 0.3409963E+00-0.427E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1604


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.815306  see above
  kinetic energy EKIN   =         0.510028
  kin. lattice  EKIN_LAT=         0.000000  (temperature  493.22 K)
  nose potential ES     =         1.235503
  nose kinetic   EPS    =         3.288778
  ---------------------------------------------------
  total energy   ETOTAL =       -61.780997 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.0363: real time    0.0363
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0380: real time    0.0380
     LOOP+:  cpu time    6.5968: real time    6.5969


--------------------------------------- Iteration    245(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6832: real time    0.6832
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.9099: real time    0.9099

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.4755937E-01  (-0.2024069E+00)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6063052 magnetization 

  free energy =  -0.663307609163E+02  energy without entropy=  -0.663414091267E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1676: real time    0.1676
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7343: real time    0.7345
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0271: real time    0.0271
    --------------------------------------------
      LOOP:  cpu time    0.9852: real time    0.9854

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.1390807E-02  (-0.3903821E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6065313 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8915
  5.0824  0.3519  0.9749  0.9749  0.4894  0.6329  0.6329  0.7465  0.8860  0.8860
  1.1307  1.3335  1.3335  1.5901  1.5901  2.8588  1.6803  1.8298  1.9144  1.9144
  2.1000  2.1000  2.3112  2.3112  2.6426  2.6426  2.4617  2.4617  2.2357  2.4199
  2.4199  2.5611  2.5464  2.5464  2.4613  2.4613  2.4690

  free energy =  -0.663321517236E+02  energy without entropy=  -0.663422848815E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1638: real time    0.1638
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7659: real time    0.7659
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    1.0157: real time    1.0157

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.2572762E-03  (-0.2462163E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6065519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8658
  5.0940  0.4392  0.5332  0.5332  0.6405  0.6405  1.0221  1.0221  0.6755  0.8946
  0.8946  1.1282  1.3868  1.3868  1.5749  1.5749  2.9178  1.7299  1.7299  2.4030
  2.4030  2.8037  2.0085  2.0085  2.0452  2.0452  2.2809  2.2809  2.5365  2.5365
  2.6044  2.3240  2.4944  2.4944  2.5269  2.4065  2.4065  2.4723

  free energy =  -0.663324089998E+02  energy without entropy=  -0.663425479908E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8000: real time    0.8002
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0330: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time    1.0497: real time    1.0498

 eigenvalue-minimisations  :   246
 total energy-change (2. order) :-0.1394647E-04  (-0.7739461E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6065604 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8593
  5.1514  0.4272  0.7134  0.7134  0.5717  0.6016  0.6016  1.0882  1.0882  0.9091
  0.9091  0.8160  3.0997  1.2473  1.2473  1.7355  1.7355  1.4368  2.4484  2.4484
  1.6557  1.6817  2.0306  2.0306  1.8707  2.8001  2.0822  2.1280  2.6186  2.5714
  2.5714  2.3840  2.3840  2.5536  2.4756  2.4756  2.4717  2.3462  2.3905

  free energy =  -0.663324229463E+02  energy without entropy=  -0.663425632341E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1621: real time    0.1621
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6001: real time    0.6002
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.8470: real time    0.8471

 eigenvalue-minimisations  :   164
 total energy-change (2. order) :-0.5862279E-05  (-0.1771242E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6065588 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8605
  4.2607  0.4020  0.5742  0.7891  0.7891  0.9190  0.9190  0.8380  0.8380  0.9633
  1.3983  1.3983  3.0025  1.4014  1.4014  1.7189  1.9823  1.9823  1.9479  1.9479
  1.8839  2.6841  2.5735  2.5735  2.2900  2.2900  2.5221  2.5221  2.4749  2.4749
  2.2114  2.2114  2.3648  2.2845  2.2845

  free energy =  -0.663324288086E+02  energy without entropy=  -0.663425673749E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5566: real time    0.5568
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7165: real time    0.7168

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.7192625E-06  (-0.2685805E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6065588 magnetization 

  free energy =  -0.663324295279E+02  energy without entropy=  -0.663425701374E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0561: real time    0.0561
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1653: real time    0.1653
    STRESS:  cpu time    0.4573: real time    0.4575
    FORCOR:  cpu time    0.1646: real time    0.1646
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0243: real time    0.0243
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53252

 E6    (eV) :    -0.3666
 E8    (eV) :    -0.1659
 % E8        : 31.15
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4763.97364  4763.53320 -5631.10307   136.78869     4.92887    -5.42567
  Hartree  4721.34692  4726.04394 -4577.66125    64.11957     2.25334    -2.67803
  E(xc)    -113.17883  -113.32269  -117.40105     0.52392     0.01397    -0.01237
  Local   -9832.26266 -9837.68014  9812.06274  -191.46824    -6.96882     7.85890
  n-local   -17.29081   -18.28597   -19.55568     1.07776    -0.00085     0.00531
  augment    -2.20880    -2.19823    -2.13327    -0.04675    -0.00042     0.00070
  Kinetic   437.83899   444.25752   526.26833   -15.73169    -0.30309     0.28387
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.27491    -0.28262    -0.00133     0.02479     0.00277    -0.00201
  -------------------------------------------------------------------------------------
  Total     -32.67410   -28.55265    -0.14223    -4.71196    -0.07422     0.03070
  in kB     -93.42343   -81.63917    -0.40667   -13.47266    -0.21222     0.08778
  external pressure =      -58.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.00 kB
  total pressure  =    -57.49 kB
  Total+kin.   -91.373     -80.754      -0.330     -13.102      -0.323      -0.116


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.86494801 eV

  energy  without entropy=      -66.87508862  energy(sigma->0) =      -66.86748317
  enthalpy is  TOTEN    =       -66.86491304 eV   P V=        0.00003497

 d Force = 0.4949186E-01[ 0.344E-01, 0.645E-01]  d Energy = 0.4960718E-01-0.115E-03
 d Force =-0.1051354E+00[-0.223E+00, 0.125E-01]  d Ewald  =-0.1046460E+00-0.489E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1608


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.864913  see above
  kinetic energy EKIN   =         0.530640
  kin. lattice  EKIN_LAT=         0.000000  (temperature  513.15 K)
  nose potential ES     =         1.252459
  nose kinetic   EPS    =         3.300614
  ---------------------------------------------------
  total energy   ETOTAL =       -61.781199 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.0365: real time    0.0365
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0383: real time    0.0383
     LOOP+:  cpu time    6.6902: real time    6.6913


--------------------------------------- Iteration    246(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6999: real time    0.6999
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.9231: real time    0.9231

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.2540548E-01  (-0.2106845E+00)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6062938 magnetization 

  free energy =  -0.663578342898E+02  energy without entropy=  -0.663708832193E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7989: real time    0.7991
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0334: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time    1.0528: real time    1.0530

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.1245496E-02  (-0.4196890E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6065540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8381
  4.3034  0.3691  0.7112  0.7112  0.5930  0.7738  0.7738  1.0624  1.0624  0.9999
  0.9999  1.2139  1.5372  1.5372  1.4607  1.4607  3.0023  1.6826  1.9917  1.9917
  1.9062  1.9062  2.0290  2.6718  2.2840  2.2840  2.6235  2.5595  2.5595  2.4869
  2.4869  2.2440  2.2440  2.4675  2.4037  2.3065  2.3065

  free energy =  -0.663590797859E+02  energy without entropy=  -0.663721340648E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1890: real time    0.1890
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7454: real time    0.7454
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    1.0204: real time    1.0205

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.2701215E-03  (-0.2451703E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6065534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8116
  4.3769  0.3714  0.6382  0.6382  0.6975  0.6975  1.0204  1.0204  0.7395  1.0922
  1.0922  0.9015  0.9999  3.0046  1.3311  1.4963  1.4963  1.7387  1.7387  2.0134
  2.0134  1.7733  2.0154  2.0154  2.6842  2.2899  2.2899  2.6324  2.5606  2.5606
  2.4835  2.4835  2.4557  2.4557  2.3358  2.3358  2.1551  2.1941

  free energy =  -0.663593499073E+02  energy without entropy=  -0.663724037443E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1577
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8640: real time    0.8640
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0567
    MIXING:  cpu time    0.0295: real time    0.0295
    --------------------------------------------
      LOOP:  cpu time    1.1097: real time    1.1099

 eigenvalue-minimisations  :   268
 total energy-change (2. order) :-0.1346009E-04  (-0.8813987E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6065648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8109
  4.3615  0.3521  0.6573  0.6573  0.5519  0.6866  0.6866  1.2242  1.2242  1.0395
  1.0395  0.9677  0.9921  3.0209  1.3290  1.3290  1.4788  1.7191  1.7191  1.9371
  1.9371  1.7433  1.7433  2.0393  2.0393  2.6780  2.6780  2.5774  2.5774  2.4513
  2.4513  2.1497  2.2632  2.2632  2.4861  2.4414  2.4414  2.3446  2.3446

  free energy =  -0.663593633674E+02  energy without entropy=  -0.663724172715E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1605
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5811: real time    0.5811
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0282: real time    0.0282
    --------------------------------------------
      LOOP:  cpu time    0.8282: real time    0.8282

 eigenvalue-minimisations  :   154
 total energy-change (2. order) : 0.1341593E-05  (-0.1241174E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6065653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8402
  3.9806  0.3297  0.7000  0.7000  0.7160  0.7160  0.7213  1.6585  1.6585  1.1286
  1.1286  1.3543  1.3543  1.5573  1.5573  1.5635  1.8234  1.8234  1.8296  2.1253
  2.1253  1.9966  2.6684  2.5722  2.5722  2.5640  2.5640  2.3061  2.3061  2.4837
  2.4517  2.4517  2.3501  2.3501  2.2195

  free energy =  -0.663593620258E+02  energy without entropy=  -0.663724160747E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1603
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5410: real time    0.5410
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    0.7849: real time    0.7849

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2024453E-05  (-0.5733780E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6065656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8336
  3.9940  0.7200  0.7200  0.4941  0.4941  1.5121  1.5121  0.7349  0.7349  0.8897
  1.2417  1.2417  1.2394  1.5175  1.5175  1.8028  1.8028  1.5700  1.8924  2.0933
  2.0933  2.0588  2.1837  2.1837  2.6110  2.6110  2.6787  2.3096  2.3096  2.5454
  2.5454  2.5692  2.2761  2.4375  2.4375  2.4345

  free energy =  -0.663593640503E+02  energy without entropy=  -0.663724182379E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1609: real time    0.1609
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.4928: real time    0.4928
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.7380: real time    0.7380

 eigenvalue-minimisations  :   124
 total energy-change (2. order) :-0.1857170E-05  (-0.1931336E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6065658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8407
  4.0141  0.2881  0.6740  0.6740  1.6949  1.6949  0.7048  0.7048  0.7650  0.8982
  1.0684  1.2649  1.2649  1.2708  1.4973  1.4973  1.6165  1.9315  1.9315  1.8907
  2.1364  2.1364  2.7624  2.1607  2.1607  2.2811  2.2811  2.6324  2.5817  2.5817
  2.5383  2.5383  2.4888  2.4426  2.4426  2.2447  2.3509

  free energy =  -0.663593659074E+02  energy without entropy=  -0.663724201263E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5673: real time    0.5673
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7304: real time    0.7305

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.5297384E-06  (-0.1154226E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6065658 magnetization 

  free energy =  -0.663593664372E+02  energy without entropy=  -0.663724206691E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0563: real time    0.0563
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1649: real time    0.1649
    STRESS:  cpu time    0.4387: real time    0.4387
    FORCOR:  cpu time    0.1662: real time    0.1662
    FORHAR:  cpu time    0.0435: real time    0.0435
    MIXING:  cpu time    0.0288: real time    0.0288
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53282

 E6    (eV) :    -0.3669
 E8    (eV) :    -0.1660
 % E8        : 31.15
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4766.50365  4761.71356 -5631.19420   136.32552     4.50864    -5.22838
  Hartree  4721.83226  4726.12332 -4577.54836    64.06653     2.05991    -2.55827
  E(xc)    -113.17263  -113.33465  -117.40624     0.52363     0.01291    -0.01193
  Local   -9834.99085 -9836.24331  9812.02186  -191.04109    -6.36895     7.54464
  n-local   -17.28408   -18.29555   -19.55868     1.06903     0.00025     0.00478
  augment    -2.20967    -2.19712    -2.13323    -0.04603    -0.00039     0.00068
  Kinetic   437.42042   444.65870   526.29854   -15.56010    -0.29559     0.27568
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.27872    -0.29004    -0.00134     0.02794     0.00227    -0.00190
  -------------------------------------------------------------------------------------
  Total     -32.79727   -28.48275    -0.13928    -4.63456    -0.08095     0.02530
  in kB     -93.77560   -81.43931    -0.39823   -13.25137    -0.23147     0.07233
  external pressure =      -58.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.02 kB
  total pressure  =    -57.51 kB
  Total+kin.   -91.706     -80.520      -0.318     -12.887      -0.335      -0.132


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.89218738 eV

  energy  without entropy=      -66.90524161  energy(sigma->0) =      -66.89545094
  enthalpy is  TOTEN    =       -66.89215241 eV   P V=        0.00003497

 d Force = 0.2710103E-01[ 0.108E-01, 0.434E-01]  d Energy = 0.2723937E-01-0.138E-03
 d Force =-0.6197643E+00[-0.752E+00,-0.487E+00]  d Ewald  =-0.6192242E+00-0.540E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1606


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.892152  see above
  kinetic energy EKIN   =         0.528540
  kin. lattice  EKIN_LAT=         0.000000  (temperature  511.12 K)
  nose potential ES     =         1.269446
  nose kinetic   EPS    =         3.313013
  ---------------------------------------------------
  total energy   ETOTAL =       -61.781154 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.0355: real time    0.0355
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0388: real time    0.0388
     LOOP+:  cpu time    8.3409: real time    8.3414


--------------------------------------- Iteration    247(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1614
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6973: real time    0.6973
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.9237: real time    0.9237

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.7358868E-03  (-0.2087803E+00)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6067625 magnetization 

  free energy =  -0.663601017942E+02  energy without entropy=  -0.663729668326E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1628: real time    0.1628
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6927: real time    0.6927
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.9414: real time    0.9415

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.9658108E-03  (-0.4190743E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6070465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8180
  4.0353  0.2097  1.8241  1.8241  0.7790  0.7790  0.6277  0.6277  0.7939  0.7939
  0.7610  0.8897  1.0932  1.2923  1.2923  3.0454  1.5086  1.5086  1.5566  1.7477
  1.7477  2.1102  2.1102  2.7301  2.0221  2.0221  2.1736  2.1736  2.5803  2.5803
  2.2817  2.2817  2.5344  2.5344  2.2927  2.4723  2.4374  2.4374  2.3893

  free energy =  -0.663610676050E+02  energy without entropy=  -0.663739179632E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1621: real time    0.1622
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8214: real time    0.8220
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0558
    MIXING:  cpu time    0.0299: real time    0.0299
    --------------------------------------------
      LOOP:  cpu time    1.0712: real time    1.0719

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.3243952E-03  (-0.3248106E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6070314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7800
  0.2847  0.7578  0.7578  0.7730  0.7730  0.6792  1.8287  1.8287  0.8830  1.0708
  1.0708  1.3944  1.3944  2.9731  1.3968  1.3968  1.6205  1.9059  1.9059  2.7096
  2.7096  2.4113  2.4113  1.8588  2.2875  2.2875  2.5261  2.5261  2.4784  2.4603
  2.4053  2.3292  2.0826  2.0826  2.0401

  free energy =  -0.663613920003E+02  energy without entropy=  -0.663742418055E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1651: real time    0.1651
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7914: real time    0.7915
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0247: real time    0.0247
    --------------------------------------------
      LOOP:  cpu time    1.0372: real time    1.0374

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.2039299E-04  (-0.9242390E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6070427 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7575
  0.3076  0.6563  0.6563  0.9988  0.9988  0.6414  0.8587  0.8587  1.6310  1.6310
  1.0482  1.3948  1.3948  1.3088  1.3088  3.0734  1.4871  1.6115  1.9235  1.9235
  1.8481  2.6854  2.6854  2.4180  2.4180  2.2607  2.2607  2.0538  2.0538  2.1607
  2.5236  2.5236  2.4891  2.4495  2.4043  2.3201

  free energy =  -0.663614123932E+02  energy without entropy=  -0.663742617841E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1677: real time    0.1677
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6654: real time    0.6654
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.8350: real time    0.8351

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.8611696E-06  (-0.2491140E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6070427 magnetization 

  free energy =  -0.663614115321E+02  energy without entropy=  -0.663742608162E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1674: real time    0.1674
    STRESS:  cpu time    0.4404: real time    0.4404
    FORCOR:  cpu time    0.1642: real time    0.1642
    FORHAR:  cpu time    0.0432: real time    0.0432
    MIXING:  cpu time    0.0254: real time    0.0254
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53302

 E6    (eV) :    -0.3670
 E8    (eV) :    -0.1660
 % E8        : 31.15
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4768.96639  4760.49829 -5631.27535   135.93810     4.09375    -4.96949
  Hartree  4722.37187  4726.54615 -4577.33037    64.07184     1.86403    -2.42089
  E(xc)    -113.18617  -113.36364  -117.42984     0.52241     0.01182    -0.01136
  Local   -9837.61277 -9835.67272  9811.78644  -190.71252    -5.76958     7.15907
  n-local   -17.29866   -18.31834   -19.58324     1.05852     0.00044     0.00351
  augment    -2.21404    -2.19909    -2.13496    -0.04580    -0.00039     0.00065
  Kinetic   437.16309   445.18975   526.44649   -15.35720    -0.28455     0.26122
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.28083    -0.29418    -0.00134     0.03181     0.00183    -0.00181
  -------------------------------------------------------------------------------------
  Total     -32.70877   -28.23143    -0.13981    -4.49285    -0.08265     0.02089
  in kB     -93.52255   -80.72073    -0.39974   -12.84618    -0.23633     0.05973
  external pressure =      -58.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.00 kB
  total pressure  =    -57.22 kB
  Total+kin.   -91.536     -79.802      -0.317     -12.499      -0.325      -0.138


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.89443131 eV

  energy  without entropy=      -66.90728060  energy(sigma->0) =      -66.89764363
  enthalpy is  TOTEN    =       -66.89439634 eV   P V=        0.00003497

 d Force = 0.1998147E-02[-0.148E-01, 0.188E-01]  d Energy = 0.2243932E-02-0.246E-03
 d Force =-0.1166907E+01[-0.131E+01,-0.103E+01]  d Ewald  =-0.1166346E+01-0.561E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.894396  see above
  kinetic energy EKIN   =         0.502325
  kin. lattice  EKIN_LAT=         0.000000  (temperature  485.77 K)
  nose potential ES     =         1.286464
  nose kinetic   EPS    =         3.324658
  ---------------------------------------------------
  total energy   ETOTAL =       -61.780950 eV

  maximum distance moved by ions :      0.32E-02

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    5.9578: real time    5.9587


--------------------------------------- Iteration    248(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1676: real time    0.1676
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.6740: real time    0.6741
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.9054: real time    0.9055

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.2319459E-01  (-0.1963562E+00)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6076820 magnetization 

  free energy =  -0.663382177993E+02  energy without entropy=  -0.663508962116E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1604
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7263: real time    0.7263
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0527: real time    0.0528
    MIXING:  cpu time    0.0282: real time    0.0282
    --------------------------------------------
      LOOP:  cpu time    0.9696: real time    0.9697

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.7868253E-03  (-0.4061569E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6079884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7461
  1.1767  1.1767  0.2924  0.7804  0.7804  0.6149  0.6149  0.7538  0.7538  1.3228
  1.3228  3.0652  1.1382  1.1382  1.3778  1.3778  1.4944  1.5396  1.6018  2.1769
  2.1769  1.8461  2.6949  2.1779  2.1779  1.9767  2.6368  2.4393  2.4393  2.1102
  2.1820  2.2855  2.2855  2.5376  2.5376  2.3947  2.4573  2.4968

  free energy =  -0.663390046246E+02  energy without entropy=  -0.663516071857E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1627: real time    0.1627
    SETDIJ:  cpu time    0.0059: real time    0.0059
     EDDAV:  cpu time    0.7581: real time    0.7581
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0294: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time    1.0111: real time    1.0111

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.2987656E-03  (-0.2859463E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6079655 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7366
  1.1668  1.1668  0.3110  1.2553  1.2553  0.7861  0.7861  0.6294  0.6294  0.7739
  0.7739  3.1090  1.1612  1.1612  1.2000  1.3665  1.3665  1.4736  1.7263  1.7263
  2.1325  2.1325  1.7794  2.7622  1.9672  2.2517  2.2517  2.6028  2.4350  2.4350
  2.1247  2.1247  2.5058  2.5058  2.5058  2.4559  2.3919  2.2692  2.2692

  free energy =  -0.663393033902E+02  energy without entropy=  -0.663519058030E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1582: real time    0.1582
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8039: real time    0.8046
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.0467: real time    1.0473

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1245577E-04  (-0.9258660E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6079899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7642
  0.7820  0.7820  0.3885  1.1143  1.1143  0.6994  0.6994  1.6506  1.6506  0.9456
  0.9456  1.1025  1.7512  1.7512  1.3539  1.3539  2.9377  1.4737  2.1447  2.1447
  1.6920  2.7540  2.4493  2.4493  2.5662  2.5662  2.5045  2.5045  2.4050  2.4050
  2.1140  2.1140  2.1914  2.1914  2.0562

  free energy =  -0.663393158460E+02  energy without entropy=  -0.663519177031E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1638: real time    0.1638
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6519: real time    0.6520
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.8973: real time    0.8974

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.3052024E-05  (-0.2062015E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6079904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7661
  0.7601  0.7601  0.3634  1.0715  1.0715  0.7199  0.7199  0.7511  1.8354  1.8354
  1.0346  1.1558  1.1558  1.6966  1.6966  1.3593  1.3593  2.9415  1.7217  1.9526
  1.9526  2.1779  2.1779  2.7475  2.0297  2.1662  2.1662  2.6150  2.5680  2.5680
  2.4441  2.4441  2.4335  2.4335  2.3921  2.3009

  free energy =  -0.663393127939E+02  energy without entropy=  -0.663519160156E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1620: real time    0.1621
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5340: real time    0.5342
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6980: real time    0.6982

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.4652952E-06  (-0.6963978E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6079904 magnetization 

  free energy =  -0.663393132592E+02  energy without entropy=  -0.663519174572E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0529: real time    0.0529
    FORLOC:  cpu time    0.0125: real time    0.0125
    FORNL :  cpu time    0.1667: real time    0.1667
    STRESS:  cpu time    0.4422: real time    0.4423
    FORCOR:  cpu time    0.1636: real time    0.1636
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0259: real time    0.0259
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53310

 E6    (eV) :    -0.3671
 E8    (eV) :    -0.1660
 % E8        : 31.14
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4771.26566  4759.97141 -5631.34539   135.60660     3.68453    -4.64352
  Hartree  4722.94711  4727.32076 -4577.01123    64.14525     1.66625    -2.26414
  E(xc)    -113.21878  -113.40830  -117.47068     0.52032     0.01070    -0.01064
  Local   -9840.02796 -9836.05537  9811.36728  -190.48593    -5.17148     6.69553
  n-local   -17.33563   -18.35628   -19.62878     1.04572    -0.00005     0.00148
  augment    -2.22152    -2.20388    -2.13852    -0.04581    -0.00042     0.00060
  Kinetic   437.08765   445.82207   526.71067   -15.13287    -0.27072     0.24054
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.28093    -0.29494    -0.00135     0.03624     0.00145    -0.00175
  -------------------------------------------------------------------------------------
  Total     -32.40204   -27.82217    -0.13566    -4.31048    -0.07974     0.01810
  in kB     -92.64555   -79.55054    -0.38789   -12.32475    -0.22799     0.05175
  external pressure =      -57.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.92 kB
  total pressure  =    -56.60 kB
  Total+kin.   -90.843     -78.665      -0.305     -12.012      -0.294      -0.132


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.87241031 eV

  energy  without entropy=      -66.88501451  energy(sigma->0) =      -66.87556136
  enthalpy is  TOTEN    =       -66.87237534 eV   P V=        0.00003497

 d Force =-0.2229492E-01[-0.389E-01,-0.570E-02]  d Energy =-0.2202100E-01-0.274E-03
 d Force =-0.1702859E+01[-0.184E+01,-0.157E+01]  d Ewald  =-0.1702328E+01-0.530E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1597


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.872375  see above
  kinetic energy EKIN   =         0.454097
  kin. lattice  EKIN_LAT=         0.000000  (temperature  439.13 K)
  nose potential ES     =         1.303509
  nose kinetic   EPS    =         3.334243
  ---------------------------------------------------
  total energy   ETOTAL =       -61.780526 eV

  maximum distance moved by ions :      0.32E-02

    WAVPRE:  cpu time    0.0359: real time    0.0359
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time    6.6749: real time    6.6765


--------------------------------------- Iteration    249(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6732: real time    0.6737
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0522: real time    0.0529
    MIXING:  cpu time    0.0065: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.8917: real time    0.8928

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.4245861E-01  (-0.1745275E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6090861 magnetization 

  free energy =  -0.662968541860E+02  energy without entropy=  -0.663094193811E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1628: real time    0.1651
    SETDIJ:  cpu time    0.0019: real time    0.0020
     EDDAV:  cpu time    0.6910: real time    0.6916
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0526: real time    0.0526
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9359: real time    0.9389

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.5416514E-03  (-0.3634784E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6093921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7383
  0.7349  0.7349  0.4418  1.1810  1.1810  0.6667  0.6667  0.7542  0.7542  1.8058
  1.8058  1.7635  1.7635  0.9925  1.1997  1.1997  1.1247  1.3156  1.3156  2.9314
  1.6367  2.2064  2.2064  2.7690  1.9191  2.0847  2.0847  2.2611  2.2611  2.6356
  2.5877  2.5877  2.5571  2.3966  2.3966  2.3012  2.4037  2.4253

  free energy =  -0.662973958373E+02  energy without entropy=  -0.663098292435E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1583
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7358: real time    0.7360
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0523: real time    0.0528
    MIXING:  cpu time    0.0297: real time    0.0301
    --------------------------------------------
      LOOP:  cpu time    0.9781: real time    0.9792

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.2913653E-03  (-0.2894227E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6093669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7237
  0.6927  0.6927  1.1607  1.1607  0.4809  0.6340  0.6340  0.7505  0.7505  0.7983
  1.7388  1.7388  2.0080  2.0080  1.1159  1.1159  1.1387  1.3247  1.3247  1.3005
  2.9314  1.6190  2.2096  2.2096  1.9163  2.7762  2.0838  2.0838  2.2634  2.2634
  2.6665  2.5973  2.5973  2.5564  2.2449  2.4018  2.4018  2.4168  2.4168

  free energy =  -0.662976872026E+02  energy without entropy=  -0.663101139031E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1641: real time    0.1643
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7582: real time    0.7583
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0530: real time    0.0530
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.0050: real time    1.0052

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.2096227E-04  (-0.8005111E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6093785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7535
  0.7355  0.7355  1.3169  1.3169  0.4909  0.6765  0.6765  0.7118  0.9077  0.9077
  2.9579  1.7514  1.7514  1.2418  1.2418  2.1997  2.1997  1.5000  1.5843  1.6917
  2.5238  2.5238  2.6288  2.5959  2.5959  2.0669  2.0669  1.9511  1.9511  2.4904
  2.3919  2.3919  2.2689  2.2689  2.0619

  free energy =  -0.662977081648E+02  energy without entropy=  -0.663101376714E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1669: real time    0.1669
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6439: real time    0.6439
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0524: real time    0.0524
    MIXING:  cpu time    0.0302: real time    0.0302
    --------------------------------------------
      LOOP:  cpu time    0.8954: real time    0.8955

 eigenvalue-minimisations  :   190
 total energy-change (2. order) :-0.9183088E-05  (-0.2314361E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6093738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7639
  0.6993  0.6993  0.4678  0.6589  0.6589  1.2161  1.2161  0.8270  0.8270  1.0115
  2.9727  1.7807  1.7807  1.1854  1.2837  1.4754  1.4754  2.3277  2.3277  1.8551
  1.8551  2.0657  2.0657  2.7056  2.5117  2.5117  2.5845  2.5845  1.9405  1.9405
  2.5340  2.3955  2.3955  2.2633  2.2633  2.1372

  free energy =  -0.662977173479E+02  energy without entropy=  -0.663101481054E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1642: real time    0.1642
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5425: real time    0.5428
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0550: real time    0.0551
    MIXING:  cpu time    0.0269: real time    0.0269
    --------------------------------------------
      LOOP:  cpu time    0.7906: real time    0.7910

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.3821125E-05  (-0.3334426E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6093735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7601
  0.3502  0.6390  0.6390  0.8050  0.8050  0.8113  0.8113  1.4721  1.4721  1.0167
  1.0167  1.6480  1.6480  1.2492  1.2492  2.9634  1.5358  1.5358  2.2605  2.2605
  1.8511  1.8511  2.0655  2.0655  2.5110  2.5110  2.6397  2.6072  2.6072  1.9520
  1.9834  2.5680  2.4454  2.3626  2.3626  2.2754  2.2754

  free energy =  -0.662977211691E+02  energy without entropy=  -0.663101523119E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1614
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5514: real time    0.5515
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7148: real time    0.7149

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.7454992E-06  (-0.2188714E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6093735 magnetization 

  free energy =  -0.662977219146E+02  energy without entropy=  -0.663101520778E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0565: real time    0.0565
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1667: real time    0.1667
    STRESS:  cpu time    0.4396: real time    0.4396
    FORCOR:  cpu time    0.1655: real time    0.1655
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0277: real time    0.0277
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53304

 E6    (eV) :    -0.3671
 E8    (eV) :    -0.1660
 % E8        : 31.14
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4773.28322  4760.19127 -5631.40386   135.29467     3.27996    -4.24918
  Hartree  4723.52915  4728.40612 -4576.59128    64.28921     1.46698    -2.08727
  E(xc)    -113.26923  -113.46685  -117.52718     0.51741     0.00954    -0.00976
  Local   -9842.12521 -9837.39848  9810.77528  -190.34130    -4.57488     6.15242
  n-local   -17.39390   -18.41038   -19.69223     1.03187    -0.00122    -0.00107
  augment    -2.23229    -2.21145    -2.14381    -0.04614    -0.00045     0.00048
  Kinetic   437.19410   446.52266   527.06608   -14.89751    -0.25347     0.21351
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.27884    -0.29245    -0.00135     0.04111     0.00110    -0.00171
  -------------------------------------------------------------------------------------
  Total     -31.91064   -27.27720    -0.13599    -4.11066    -0.07243     0.01743
  in kB     -91.24052   -77.99235    -0.38882   -11.75341    -0.20710     0.04983
  external pressure =      -56.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.81 kB
  total pressure  =    -55.73 kB
  Total+kin.   -89.711     -77.163      -0.306     -11.496      -0.243      -0.115


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.83076348 eV

  energy  without entropy=      -66.84319364  energy(sigma->0) =      -66.83387102
  enthalpy is  TOTEN    =       -66.83072850 eV   P V=        0.00003497

 d Force =-0.4190499E-01[-0.573E-01,-0.265E-01]  d Energy =-0.4164684E-01-0.258E-03
 d Force =-0.2179380E+01[-0.230E+01,-0.206E+01]  d Ewald  =-0.2178940E+01-0.440E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1625: real time    0.1625


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.830729  see above
  kinetic energy EKIN   =         0.389601
  kin. lattice  EKIN_LAT=         0.000000  (temperature  376.76 K)
  nose potential ES     =         1.320574
  nose kinetic   EPS    =         3.340667
  ---------------------------------------------------
  total energy   ETOTAL =       -61.779885 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.0358: real time    0.0358
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0438: real time    0.0438
     LOOP+:  cpu time    7.3723: real time    7.3784


--------------------------------------- Iteration    250(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1638: real time    0.1638
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6323: real time    0.6328
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8595: real time    0.8600

 eigenvalue-minimisations  :   182
 total energy-change (2. order) : 0.5303747E-01  (-0.1461032E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6108153 magnetization 

  free energy =  -0.662446836997E+02  energy without entropy=  -0.662571908969E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1619
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7016: real time    0.7017
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.9484: real time    0.9485

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.4138180E-03  (-0.3053341E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6111175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7462
  0.3180  0.9390  0.9390  2.0442  2.0442  0.7219  0.7219  0.7122  0.7122  0.8707
  0.8707  1.0566  1.0566  1.0347  2.9919  1.3026  1.3026  1.4953  1.4953  2.1349
  2.1349  2.0600  2.0600  1.9297  1.9297  1.8401  1.9083  2.5094  2.5094  2.5948
  2.5948  2.6141  2.2568  2.2568  2.4266  2.4266  2.5183  2.4344  2.3321

  free energy =  -0.662450975177E+02  energy without entropy=  -0.662574394525E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1641: real time    0.1642
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7640: real time    0.7646
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0160: real time    1.0167

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.2553932E-03  (-0.2456849E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6110845 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7534
  0.2553  0.9824  0.9824  0.6286  0.7642  0.7642  0.7929  0.7929  1.1083  1.1083
  1.1178  1.3794  1.3794  2.0178  2.0178  1.4675  1.7458  1.7458  2.0913  2.0913
  2.6866  2.6866  1.9782  2.0280  2.2987  2.2987  2.6837  2.5867  2.5867  2.2940
  2.2940  2.5322  2.4744  2.3543  2.3543

  free energy =  -0.662453529109E+02  energy without entropy=  -0.662576853883E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1645: real time    0.1645
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.7994: real time    0.8001
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0524: real time    0.0529
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.0464: real time    1.0477

 eigenvalue-minimisations  :   250
 total energy-change (2. order) :-0.2222259E-04  (-0.6923344E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6110993 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7511
  0.2283  1.0451  1.0451  0.6243  0.6243  0.7968  0.7968  0.8041  0.8041  1.5206
  1.5206  1.1784  1.1784  2.0082  2.0082  1.4387  1.4387  1.8954  1.8954  2.1849
  2.1849  1.8000  2.6165  2.6165  2.6411  2.6411  2.0410  2.3094  2.3094  2.5148
  2.5148  2.4930  2.4359  2.2875  2.2875  2.3082

  free energy =  -0.662453751335E+02  energy without entropy=  -0.662577093389E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1652: real time    0.1652
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6063: real time    0.6064
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0267: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time    0.8552: real time    0.8552

 eigenvalue-minimisations  :   172
 total energy-change (2. order) :-0.1052887E-04  (-0.1638321E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6110991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7507
  0.2492  0.9452  0.9452  0.6687  0.6989  0.8009  0.8009  0.8817  0.9345  0.9345
  2.0119  2.0119  1.1711  1.2138  1.5729  1.5729  1.4101  1.5359  1.7245  2.2293
  2.2293  2.6762  2.6762  1.8680  1.9387  2.6273  2.6273  2.3136  2.3136  2.5919
  2.5082  2.5082  2.2279  2.2279  2.4375  2.3449  2.3449

  free energy =  -0.662453856624E+02  energy without entropy=  -0.662577218307E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1597: real time    0.1597
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5533: real time    0.5535
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.7978: real time    0.7980

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.2723119E-05  (-0.5905768E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6110997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7444
  0.2664  0.9836  0.9836  2.0259  2.0259  0.6451  0.7937  0.7937  0.9470  0.9470
  0.8064  0.8064  0.9488  1.1575  1.2547  1.5326  1.5326  1.4327  1.8122  1.8122
  1.8039  2.2232  2.2232  2.6760  2.6760  2.0019  2.2846  2.2846  2.2297  2.2297
  2.6398  2.6398  2.5335  2.5335  2.5880  2.4333  2.4333  2.3472

  free energy =  -0.662453883855E+02  energy without entropy=  -0.662577263185E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1627: real time    0.1627
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5357: real time    0.5358
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0552: real time    0.0553
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    0.7847: real time    0.7848

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2740808E-05  (-0.3580874E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6111000 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7508
  0.2630  0.9836  0.9836  0.6400  0.7824  0.7824  0.7566  0.8584  1.0791  1.0791
  0.9553  1.0176  1.9224  1.9224  1.4824  1.4824  1.2545  1.5147  1.5147  1.7850
  1.8588  1.8588  2.7266  2.7266  2.7807  2.2382  2.2382  2.0254  2.4500  2.4500
  2.2332  2.2332  2.6354  2.5873  2.5214  2.5214  2.3975  2.3975  2.3401

  free energy =  -0.662453911263E+02  energy without entropy=  -0.662577299798E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1578
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5560: real time    0.5565
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.7983: real time    0.7989

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.2343709E-05  (-0.2091495E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6111007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7776
  0.7367  0.7367  0.5499  0.7484  0.7484  0.8291  0.8291  1.4040  1.4040  1.0725
  1.0725  1.2558  1.2558  1.5731  1.5731  3.0091  1.5407  1.8593  1.8593  2.0259
  2.0259  2.7827  2.4200  2.4200  2.6705  2.5721  2.5721  2.3605  2.3605  2.5332
  2.3599  2.3599  2.4248  2.0964  2.1737

  free energy =  -0.662453934700E+02  energy without entropy=  -0.662577326772E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5232: real time    0.5234
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6825: real time    0.6827

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.5046018E-06  (-0.1036889E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6111007 magnetization 

  free energy =  -0.662453939746E+02  energy without entropy=  -0.662577330581E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0550: real time    0.0550
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1645: real time    0.1646
    STRESS:  cpu time    0.4387: real time    0.4389
    FORCOR:  cpu time    0.1647: real time    0.1647
    FORHAR:  cpu time    0.0428: real time    0.0428
    MIXING:  cpu time    0.0250: real time    0.0250
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53285

 E6    (eV) :    -0.3669
 E8    (eV) :    -0.1659
 % E8        : 31.14
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4774.88284  4761.18844 -5631.45089   134.95326     2.87809    -3.78999
  Hartree  4724.08385  4729.76290 -4576.08738    64.50837     1.26655    -1.89045
  E(xc)    -113.33350  -113.53498  -117.59503     0.51367     0.00836    -0.00872
  Local   -9843.78668 -9839.69197  9810.05118  -190.25519    -3.97913     5.53295
  n-local   -17.47169   -18.48087   -19.76988     1.01909    -0.00295    -0.00387
  augment    -2.24557    -2.22131    -2.15052    -0.04673    -0.00050     0.00032
  Kinetic   437.46845   447.24757   527.48587   -14.66068    -0.23266     0.18077
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.27458    -0.28704    -0.00135     0.04629     0.00078    -0.00168
  -------------------------------------------------------------------------------------
  Total     -31.29454   -26.63491    -0.13565    -3.92191    -0.06145     0.01933
  in kB     -89.47891   -76.15587    -0.38786   -11.21373    -0.17570     0.05527
  external pressure =      -55.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.68 kB
  total pressure  =    -54.66 kB
  Total+kin.   -88.278     -75.396      -0.307     -11.029      -0.177      -0.086


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.77824050 eV

  energy  without entropy=      -66.79057958  energy(sigma->0) =      -66.78132527
  enthalpy is  TOTEN    =       -66.77820552 eV   P V=        0.00003497

 d Force =-0.5272116E-01[-0.658E-01,-0.397E-01]  d Energy =-0.5252298E-01-0.198E-03
 d Force =-0.2550055E+01[-0.265E+01,-0.245E+01]  d Ewald  =-0.2549750E+01-0.305E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.778206  see above
  kinetic energy EKIN   =         0.318227
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.74 K)
  nose potential ES     =         1.337651
  nose kinetic   EPS    =         3.343247
  ---------------------------------------------------
  total energy   ETOTAL =       -61.779080 eV

  maximum distance moved by ions :      0.30E-02


 mean value of Nose-termostat <S>:     2.060 mean value of <T> :   435.522
 mean temperature <T/S>/<1/S>  :   436.000

    WAVPRE:  cpu time    0.0347: real time    0.0347
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0401: real time    0.0402
     LOOP+:  cpu time    8.9317: real time    8.9357


--------------------------------------- Iteration    251(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1616
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6205: real time    0.6227
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0544: real time    0.0552
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.8451: real time    0.8481

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.5150022E-01  (-0.1155705E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6127562 magnetization 

  free energy =  -0.661938932488E+02  energy without entropy=  -0.662063503902E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1599
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7234: real time    0.7234
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0273: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    0.9660: real time    0.9676

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.4251652E-03  (-0.2360295E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6130705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7583
  0.7063  0.7063  3.0362  3.0362  0.5821  0.6505  1.4611  1.4611  0.7241  0.9238
  0.9238  0.8896  0.8896  1.1021  1.1021  1.2331  1.2331  1.5967  1.5967  1.5434
  2.0590  2.0590  1.9641  1.9641  2.4657  2.4657  2.3211  2.3211  2.6802  2.5713
  2.5713  2.6015  2.1694  2.1694  2.4212  2.4212  2.4348

  free energy =  -0.661943184140E+02  energy without entropy=  -0.662066144812E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1643: real time    0.1643
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7488: real time    0.7496
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0284: real time    0.0284
    --------------------------------------------
      LOOP:  cpu time    0.9985: real time    0.9993

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.1827263E-03  (-0.1864393E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6130361 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7408
  0.6952  0.6952  3.2674  0.6397  0.6397  0.5918  1.4716  1.4716  0.7310  1.0631
  1.0631  0.8997  0.8997  1.0275  1.1616  1.1616  1.2964  1.6261  1.6261  1.6451
  2.8030  2.0582  2.0582  2.6138  2.6138  2.6720  2.4493  2.4493  2.2887  2.2887
  1.9574  1.9574  2.5670  2.5396  2.4105  2.4105  2.1691  2.1691

  free energy =  -0.661945011403E+02  energy without entropy=  -0.662067866128E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1608
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8182: real time    0.8186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0294: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time    1.0649: real time    1.0654

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.1418151E-04  (-0.5387150E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6130520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7321
  0.6917  0.6917  3.2941  0.6823  0.6823  1.5445  1.5445  0.6212  0.6724  0.7822
  0.8685  0.8685  1.1374  1.1374  1.0830  1.1256  1.1256  1.3707  1.6589  1.6589
  2.8580  1.9982  1.9982  2.3368  2.3368  2.6733  2.5730  2.5730  2.5576  2.5576
  2.4424  2.4424  1.9341  1.9341  2.4333  2.2142  2.2142  2.0870  2.1473

  free energy =  -0.661945153218E+02  energy without entropy=  -0.662068011722E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1644: real time    0.1645
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5331: real time    0.5331
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0340: real time    0.0340
    --------------------------------------------
      LOOP:  cpu time    0.7897: real time    0.7898

 eigenvalue-minimisations  :   146
 total energy-change (2. order) :-0.5109691E-05  (-0.1050952E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6130511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7788
  0.8018  0.8018  3.3099  0.9041  0.9041  0.6845  0.6845  0.8484  0.8835  0.8835
  1.0222  1.0222  1.0677  1.5224  1.5224  1.4290  2.9223  2.6878  2.6878  2.7580
  1.7999  1.7999  1.9267  1.9267  1.9092  2.2078  2.2078  2.4467  2.4467  2.5532
  2.4392  2.4392  2.2413  2.2413  2.3250

  free energy =  -0.661945204315E+02  energy without entropy=  -0.662068077990E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1555: real time    0.1555
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5284: real time    0.5285
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    0.7637: real time    0.7638

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1400098E-05  (-0.4067630E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6130515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7746
  0.7918  0.7918  3.2185  0.8858  0.8858  0.6813  0.6813  1.1627  1.1627  0.8685
  0.8685  0.9327  0.9617  0.9617  3.0104  1.5217  1.5217  1.5237  2.0186  2.0186
  1.7251  2.7246  2.7246  2.0294  2.0294  2.1712  2.1712  2.3775  2.3775  2.6566
  2.2561  2.2561  2.5142  2.5142  2.4440  2.4440

  free energy =  -0.661945218316E+02  energy without entropy=  -0.662068105936E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1538: real time    0.1538
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.4925: real time    0.4927
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6483: real time    0.6484

 eigenvalue-minimisations  :   124
 total energy-change (2. order) :-0.9805262E-07  (-0.1501010E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6130515 magnetization 

  free energy =  -0.661945219296E+02  energy without entropy=  -0.662068108542E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0529: real time    0.0529
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1640: real time    0.1640
    STRESS:  cpu time    0.4428: real time    0.4428
    FORCOR:  cpu time    0.1627: real time    0.1627
    FORHAR:  cpu time    0.0421: real time    0.0421
    MIXING:  cpu time    0.0255: real time    0.0255
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53251

 E6    (eV) :    -0.3667
 E8    (eV) :    -0.1658
 % E8        : 31.13
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4775.92254  4762.96361 -5631.48719   134.52765     2.47652    -3.27463
  Hartree  4724.56964  4731.32874 -4575.52072    64.80102     1.06550    -1.67495
  E(xc)    -113.40656  -113.60752  -117.66905     0.50910     0.00715    -0.00754
  Local   -9844.89434 -9842.87311  9809.24422  -190.19336    -3.38350     4.84546
  n-local   -17.56593   -18.56682   -19.85639     1.00932    -0.00511    -0.00667
  augment    -2.25974    -2.23255    -2.15822    -0.04727    -0.00053     0.00015
  Kinetic   437.87969   447.94557   527.93169   -14.42738    -0.20827     0.14346
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26825    -0.27912    -0.00134     0.05162     0.00049    -0.00165
  -------------------------------------------------------------------------------------
  Total     -30.64060   -25.93885    -0.13466    -3.76929    -0.04774     0.02362
  in kB     -87.60915   -74.16568    -0.38502   -10.77735    -0.13650     0.06754
  external pressure =      -54.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.55 kB
  total pressure  =    -53.51 kB
  Total+kin.   -86.745     -73.473      -0.306     -10.674      -0.100      -0.047


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.72702990 eV

  energy  without entropy=      -66.73931882  energy(sigma->0) =      -66.73010213
  enthalpy is  TOTEN    =       -66.72699492 eV   P V=        0.00003497

 d Force =-0.5133356E-01[-0.612E-01,-0.415E-01]  d Energy =-0.5121060E-01-0.123E-03
 d Force =-0.2778738E+01[-0.285E+01,-0.270E+01]  d Ewald  =-0.2778576E+01-0.162E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1577: real time    0.1578


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.726995  see above
  kinetic energy EKIN   =         0.252091
  kin. lattice  EKIN_LAT=         0.000000  (temperature  243.78 K)
  nose potential ES     =         1.354730
  nose kinetic   EPS    =         3.341909
  ---------------------------------------------------
  total energy   ETOTAL =       -61.778265 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.0371: real time    0.0371
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0370: real time    0.0370
     LOOP+:  cpu time    7.2181: real time    7.2245


--------------------------------------- Iteration    252(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1567
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6274: real time    0.6274
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0563: real time    0.0564
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8488: real time    0.8489

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.3664418E-01  (-0.8859660E-01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6147667 magnetization 

  free energy =  -0.661578776475E+02  energy without entropy=  -0.661702396381E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1536: real time    0.1537
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7290: real time    0.7290
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0532: real time    0.0532
    MIXING:  cpu time    0.0378: real time    0.0378
    --------------------------------------------
      LOOP:  cpu time    0.9756: real time    0.9758

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.4782087E-03  (-0.1687473E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6150863 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7560
  0.8041  0.8041  3.2703  1.1672  1.1672  0.5928  0.7050  0.7050  0.8989  0.8989
  0.8479  0.8479  0.8186  0.8786  1.0816  1.5731  1.5731  2.9977  1.5484  1.7299
  1.7299  2.7800  2.6842  2.6842  2.5146  2.5146  2.2426  2.2426  2.0480  2.0480
  2.0418  2.0418  2.2689  2.2689  2.4705  2.4705  2.4034  2.3621

  free energy =  -0.661583558562E+02  energy without entropy=  -0.661705798703E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7826: real time    0.7848
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0543: real time    0.0549
    MIXING:  cpu time    0.0289: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    1.0268: real time    1.0297

 eigenvalue-minimisations  :   244
 total energy-change (2. order) :-0.1294622E-03  (-0.1239712E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6150584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7374
  3.3911  0.9082  0.9082  0.7156  0.7156  0.5792  1.0987  1.0987  0.6471  0.8000
  0.8000  0.8486  0.8774  1.0445  1.0445  1.0767  1.5686  1.5686  2.9931  1.5281
  1.7026  1.7026  2.7209  2.7209  2.0399  2.0399  2.6771  2.3814  2.3814  2.1191
  2.1191  2.4497  2.4497  2.1658  2.2810  2.2810  2.4907  2.4619  2.3597

  free energy =  -0.661584853184E+02  energy without entropy=  -0.661707043330E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1557: real time    0.1557
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7433: real time    0.7433
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0554: real time    0.0556
    MIXING:  cpu time    0.0382: real time    0.0382
    --------------------------------------------
      LOOP:  cpu time    0.9946: real time    0.9949

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1018624E-04  (-0.4022062E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6150782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7473
  1.2515  1.2515  0.7071  0.7071  3.1279  0.5429  0.7890  0.7890  0.7337  1.2792
  1.2792  1.1802  1.1802  1.0112  1.1566  1.1566  2.9381  1.5590  1.7035  1.7035
  2.3500  2.3500  1.9732  1.9732  2.5622  2.5622  2.6071  2.6078  2.6078  2.5120
  2.3145  2.3145  2.2177  2.2177  1.9394

  free energy =  -0.661584955047E+02  energy without entropy=  -0.661707165675E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1588: real time    0.1588
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6025: real time    0.6025
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0541: real time    0.0542
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    0.8425: real time    0.8425

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1731535E-05  (-0.6948983E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6150784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7572
  0.7399  0.7399  1.2675  1.2675  0.6458  0.7887  0.7887  1.2234  1.2234  0.9697
  0.9697  0.8637  1.0417  1.0417  3.1281  1.4475  1.4475  3.0148  1.8387  1.8387
  1.7487  1.7487  2.2691  2.2691  1.9315  2.1835  2.1835  2.6592  2.6592  2.3098
  2.3098  2.6169  2.5888  2.5888  2.5056  2.4001

  free energy =  -0.661584972362E+02  energy without entropy=  -0.661707196195E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1620: real time    0.1621
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.5408: real time    0.5411
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0269: real time    0.0268
    --------------------------------------------
      LOOP:  cpu time    0.7882: real time    0.7886

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.3042801E-05  (-0.2998740E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6150783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7575
  0.6799  0.6799  1.6721  1.6721  1.2264  1.2264  0.7251  0.7251  0.7633  0.7633
  1.0451  1.0451  0.8564  0.9482  0.9482  1.3399  1.3399  3.1340  3.0537  1.7288
  1.7288  2.3654  2.3654  1.7859  2.4956  2.4956  2.6921  2.6921  1.9773  2.6175
  2.1534  2.1534  2.5128  2.3011  2.3011  2.4089  2.4089

  free energy =  -0.661585002790E+02  energy without entropy=  -0.661707232052E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1597
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5403: real time    0.5405
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0321: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time    0.7880: real time    0.7882

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1610805E-05  (-0.8862051E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6150782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7466
  3.0600  3.0600  1.1248  1.1248  0.7861  0.7861  0.6103  0.6103  0.7367  0.7367
  1.5093  1.5093  1.1089  1.1089  0.9460  0.9460  0.9925  1.2227  1.2227  1.6499
  1.6499  2.7124  2.7124  1.8260  1.8260  2.3140  2.3140  2.0120  2.1577  2.1577
  2.6744  2.6744  2.3117  2.3117  2.5130  2.5130  2.4197  2.4197

  free energy =  -0.661585018898E+02  energy without entropy=  -0.661707242192E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1619
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5425: real time    0.5426
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7061: real time    0.7065

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.7121353E-06  (-0.4940389E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6150782 magnetization 

  free energy =  -0.661585026019E+02  energy without entropy=  -0.661707245790E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0551: real time    0.0551
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1625: real time    0.1626
    STRESS:  cpu time    0.4419: real time    0.4420
    FORCOR:  cpu time    0.1659: real time    0.1660
    FORHAR:  cpu time    0.0439: real time    0.0439
    MIXING:  cpu time    0.0282: real time    0.0282
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53202

 E6    (eV) :    -0.3664
 E8    (eV) :    -0.1656
 % E8        : 31.13
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4776.27538  4765.48541 -5631.51396   133.96673     2.07276    -2.71624
  Hartree  4724.94396  4733.02705 -4574.91467    65.16715     0.86447    -1.44285
  E(xc)    -113.48292  -113.67897  -117.74369     0.50375     0.00592    -0.00625
  Local   -9845.34634 -9846.83595  9808.40665  -190.12809    -2.78715     4.10244
  n-local   -17.67231   -18.66621   -19.94520     1.00459    -0.00748    -0.00920
  augment    -2.27314    -2.24438    -2.16646    -0.04751    -0.00054    -0.00005
  Kinetic   438.38564   448.56671   528.36096   -14.20266    -0.18066     0.10300
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26002    -0.26917    -0.00134     0.05697     0.00023    -0.00161
  -------------------------------------------------------------------------------------
  Total     -30.04740   -25.23315    -0.13536    -3.67907    -0.03246     0.02923
  in kB     -85.91303   -72.14789    -0.38703   -10.51939    -0.09280     0.08357
  external pressure =      -52.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.43 kB
  total pressure  =    -52.38 kB
  Total+kin.   -85.334     -71.507      -0.312     -10.493      -0.018      -0.003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.69052740 eV

  energy  without entropy=      -66.70274938  energy(sigma->0) =      -66.69358289
  enthalpy is  TOTEN    =       -66.69049242 eV   P V=        0.00003497

 d Force =-0.3655926E-01[-0.431E-01,-0.300E-01]  d Energy =-0.3650250E-01-0.568E-04
 d Force =-0.2847921E+01[-0.289E+01,-0.280E+01]  d Ewald  =-0.2847865E+01-0.559E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1581


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.690492  see above
  kinetic energy EKIN   =         0.203735
  kin. lattice  EKIN_LAT=         0.000000  (temperature  197.02 K)
  nose potential ES     =         1.371801
  nose kinetic   EPS    =         3.337299
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777658 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.0353: real time    0.0353
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0381: real time    0.0381
     LOOP+:  cpu time    8.1194: real time    8.1243


--------------------------------------- Iteration    253(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6235: real time    0.6235
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8460: real time    0.8461

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1075112E-01  (-0.7061806E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6167257 magnetization 

  free energy =  -0.661477507706E+02  energy without entropy=  -0.661599298734E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1529: real time    0.1529
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7065: real time    0.7066
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0271: real time    0.0271
    --------------------------------------------
      LOOP:  cpu time    0.9426: real time    0.9427

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.5119999E-03  (-0.1197406E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6170536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7635
  0.8549  0.8549  1.0217  1.0217  0.7331  0.7331  0.7986  0.8694  0.8694  1.0820
  1.0820  1.9625  1.9625  3.0341  1.2308  1.2740  1.4087  1.5899  1.5899  1.6382
  2.8495  2.2657  2.2657  2.6319  2.6319  2.0787  2.0787  2.1045  2.1045  2.6589
  2.6589  2.4409  2.4409  2.5005  2.3992

  free energy =  -0.661482627705E+02  energy without entropy=  -0.661603597254E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1564: real time    0.1565
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6914: real time    0.6918
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0253: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    0.9343: real time    0.9349

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.1335022E-03  (-0.7452524E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6170280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7417
  0.6590  0.6590  3.1799  1.0389  1.0389  0.6465  1.0266  1.0266  0.7442  0.8162
  0.8930  0.8930  1.0005  1.9614  1.9614  1.2839  1.2839  1.4784  1.6040  1.6040
  2.8259  1.7520  2.3303  2.3303  2.0193  2.0193  2.6683  2.6683  2.6358  2.6358
  2.4876  2.4360  2.4360  2.4004  2.1285  2.1285

  free energy =  -0.661483962727E+02  energy without entropy=  -0.661604923511E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1556: real time    0.1556
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8624: real time    0.8645
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    1.1006: real time    1.1027

 eigenvalue-minimisations  :   262
 total energy-change (2. order) :-0.1725664E-04  (-0.3369795E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6170441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7189
  3.2172  0.6926  0.6926  0.3802  1.1319  1.1319  1.0925  1.0925  0.6703  0.8468
  0.8468  0.7601  0.8523  0.9867  1.9645  1.9645  1.1924  1.3192  1.4597  1.5773
  1.5773  2.8403  2.3321  2.3321  1.9974  1.9974  2.6369  2.6369  2.6423  2.6423
  2.5291  2.5291  2.3820  2.3820  2.1683  2.1683  1.9345

  free energy =  -0.661484135293E+02  energy without entropy=  -0.661605044723E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5553: real time    0.5554
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.7986: real time    0.7986

 eigenvalue-minimisations  :   150
 total energy-change (2. order) :-0.1107010E-05  (-0.1313810E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6170454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7271
  3.2862  0.4664  0.4664  1.1283  1.1283  1.2100  1.2100  0.6855  0.8582  0.8582
  0.7463  0.8157  1.1085  1.1085  0.9289  2.9225  1.1984  1.3114  2.0944  2.0944
  1.4590  1.5866  1.5866  2.3149  2.3149  2.6492  2.6492  2.6587  2.6587  2.5317
  2.5317  2.3591  2.3591  2.3791  1.9986  1.9986  2.0856  1.8831

  free energy =  -0.661484146363E+02  energy without entropy=  -0.661605091621E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1619
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5183: real time    0.5184
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0534: real time    0.0535
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.7646: real time    0.7648

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2206820E-05  (-0.5580998E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6170454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7245
  3.2825  0.5435  0.5435  0.5042  1.1324  1.1324  0.6726  0.7472  0.7908  0.8773
  0.8773  1.1059  1.1059  0.9273  1.7845  1.7845  1.1604  1.3147  1.3147  2.9138
  1.4854  1.4854  2.7605  2.7605  2.3600  2.3600  1.6997  2.0021  2.0021  2.6245
  2.6245  2.4784  2.4784  1.9778  2.1427  2.1427  2.4762  2.4762  2.4025

  free energy =  -0.661484168431E+02  energy without entropy=  -0.661605118880E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1613
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5447: real time    0.5448
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7080: real time    0.7081

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1324388E-06  (-0.1772430E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6170454 magnetization 

  free energy =  -0.661484169756E+02  energy without entropy=  -0.661605103752E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0532: real time    0.0532
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1654: real time    0.1654
    STRESS:  cpu time    0.4635: real time    0.4637
    FORCOR:  cpu time    0.1739: real time    0.1741
    FORHAR:  cpu time    0.0435: real time    0.0435
    MIXING:  cpu time    0.0269: real time    0.0269
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53140

 E6    (eV) :    -0.3660
 E8    (eV) :    -0.1654
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4775.85462  4768.68895 -5631.53272   133.23355     1.66461    -2.13092
  Hartree  4725.17446  4734.78569 -4574.29689    65.60285     0.66438    -1.19701
  E(xc)    -113.55714  -113.74409  -117.81361     0.49768     0.00468    -0.00489
  Local   -9845.07709 -9851.45047  9807.59215  -190.03588    -2.18981     3.31937
  n-local   -17.78611   -18.77623   -20.03075     1.00639    -0.00981    -0.01121
  augment    -2.28448    -2.25605    -2.17473    -0.04731    -0.00054    -0.00026
  Kinetic   438.94315   449.07035   528.73973   -13.98894    -0.15049     0.06095
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25014    -0.25770    -0.00134     0.06219    -0.00002    -0.00156
  -------------------------------------------------------------------------------------
  Total     -29.60039   -24.55720    -0.13580    -3.66947    -0.01701     0.03447
  in kB     -84.63493   -70.21517    -0.38829   -10.49193    -0.04863     0.09856
  external pressure =      -51.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.36 kB
  total pressure  =    -51.38 kB
  Total+kin.   -84.234     -69.599      -0.316     -10.523       0.063       0.037


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.67981734 eV

  energy  without entropy=      -66.69191074  energy(sigma->0) =      -66.68284069
  enthalpy is  TOTEN    =       -66.67978237 eV   P V=        0.00003497

 d Force =-0.1073607E-01[-0.149E-01,-0.662E-02]  d Energy =-0.1071005E-01-0.260E-04
 d Force =-0.2764028E+01[-0.279E+01,-0.274E+01]  d Ewald  =-0.2764021E+01-0.694E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1663: real time    0.1664


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.679782  see above
  kinetic energy EKIN   =         0.182745
  kin. lattice  EKIN_LAT=         0.000000  (temperature  176.72 K)
  nose potential ES     =         1.388858
  nose kinetic   EPS    =         3.330710
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777469 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.0362: real time    0.0362
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0384: real time    0.0385
     LOOP+:  cpu time    7.2820: real time    7.2858


--------------------------------------- Iteration    254(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1652: real time    0.1652
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6231: real time    0.6231
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    0.8527: real time    0.8528

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2031271E-01  (-0.6517895E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6185446 magnetization 

  free energy =  -0.661687295519E+02  energy without entropy=  -0.661806006799E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1563: real time    0.1563
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7249: real time    0.7249
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0515: real time    0.0515
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    0.9598: real time    0.9599

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.6552276E-03  (-0.9865366E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6188451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7665
  0.4285  0.4285  0.5883  1.6270  1.6270  0.9448  0.9448  0.8432  0.8432  0.9204
  0.9204  1.0801  1.2224  1.2224  3.0124  2.7623  2.7623  1.4159  1.4159  1.6562
  1.6562  2.8498  1.8998  1.8998  2.4663  2.4663  2.1631  2.1631  2.5853  2.5531
  2.4626  2.4626  2.4519  2.3499  2.3030  2.1969

  free energy =  -0.661693847796E+02  energy without entropy=  -0.661812578693E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1719: real time    0.1720
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.7426: real time    0.7426
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    0.9980: real time    0.9981

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.5914000E-04  (-0.5085774E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6188288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7427
  0.4032  0.4032  0.6699  0.6699  1.6129  1.6129  1.0816  1.0816  0.8595  0.8595
  0.8491  0.9925  0.9925  1.2479  1.2479  1.3972  1.4203  1.6483  1.6483  3.0118
  2.7745  2.7745  1.9198  1.9198  2.4737  2.4737  2.1516  2.1516  2.7473  2.4638
  2.4638  2.6030  2.5477  2.4505  2.3584  2.2999  2.1969

  free energy =  -0.661694439196E+02  energy without entropy=  -0.661813058875E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1597
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7384: real time    0.7385
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9803: real time    0.9804

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.5059204E-05  (-0.1517093E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6188425 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7326
  0.4175  0.4175  1.1950  1.1950  0.6072  0.6072  1.5799  1.5799  0.8140  0.8140
  0.9580  0.9580  1.0000  1.0000  3.0058  1.1773  2.8161  2.8161  1.3655  1.3655
  1.4095  1.6996  1.6996  2.8375  1.9610  1.9610  2.4489  2.4489  2.1362  2.1362
  2.1804  2.4394  2.4394  2.5669  2.5669  2.3593  2.4055  2.4519

  free energy =  -0.661694489788E+02  energy without entropy=  -0.661813107512E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1624
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5568: real time    0.5569
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7211: real time    0.7213

 eigenvalue-minimisations  :   150
 total energy-change (2. order) :-0.7715084E-06  (-0.1598310E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6188425 magnetization 

  free energy =  -0.661694497503E+02  energy without entropy=  -0.661813143005E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0526: real time    0.0526
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1627: real time    0.1627
    STRESS:  cpu time    0.4428: real time    0.4430
    FORCOR:  cpu time    0.1645: real time    0.1645
    FORHAR:  cpu time    0.0428: real time    0.0428
    MIXING:  cpu time    0.0295: real time    0.0295
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53064

 E6    (eV) :    -0.3655
 E8    (eV) :    -0.1651
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4774.63605  4772.47622 -5631.54518   132.31449     1.25061    -1.53535
  Hartree  4725.24165  4736.54028 -4573.69210    66.10172     0.46633    -0.94090
  E(xc)    -113.62523  -113.79919  -117.87507     0.49098     0.00344    -0.00349
  Local   -9844.06814 -9856.56551  9806.84236  -189.90463    -1.59194     2.51292
  n-local   -17.90230   -18.89339   -20.10880     1.01572    -0.01181    -0.01258
  augment    -2.29298    -2.26702    -2.18258    -0.04660    -0.00053    -0.00043
  Kinetic   439.51615   449.43199   529.04548   -13.78775    -0.11870     0.01896
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.23888    -0.24516    -0.00134     0.06714    -0.00026    -0.00149
  -------------------------------------------------------------------------------------
  Total     -29.35133   -23.93944    -0.13487    -3.74894    -0.00285     0.03764
  in kB     -83.92281   -68.44886    -0.38564   -10.71916    -0.00816     0.10763
  external pressure =      -50.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.35 kB
  total pressure  =    -50.57 kB
  Total+kin.   -83.560     -67.823      -0.318     -10.778       0.136       0.068


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.70009381 eV

  energy  without entropy=      -66.71195836  energy(sigma->0) =      -66.70305995
  enthalpy is  TOTEN    =       -66.70005884 eV   P V=        0.00003497

 d Force = 0.2025868E-01[ 0.168E-01, 0.237E-01]  d Energy = 0.2027647E-01-0.178E-04
 d Force =-0.2556236E+01[-0.257E+01,-0.255E+01]  d Ewald  =-0.2556241E+01 0.485E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1588: real time    0.1590


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.700059  see above
  kinetic energy EKIN   =         0.192565
  kin. lattice  EKIN_LAT=         0.000000  (temperature  186.22 K)
  nose potential ES     =         1.405897
  nose kinetic   EPS    =         3.323821
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777776 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.0362: real time    0.0362
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0368: real time    0.0368
     LOOP+:  cpu time    5.6585: real time    5.6593


--------------------------------------- Iteration    255(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6138: real time    0.6139
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0529: real time    0.0529
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8348: real time    0.8349

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.4875796E-01  (-0.7250576E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6201018 magnetization 

  free energy =  -0.662182069422E+02  energy without entropy=  -0.662295946888E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1582: real time    0.1582
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6966: real time    0.6967
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.9390: real time    0.9391

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.6939937E-03  (-0.1077158E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6203979 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7703
  0.3819  0.3819  1.3340  1.3340  0.7217  0.7217  0.6953  1.9448  1.9448  0.9838
  0.9838  0.9170  2.9075  2.9075  2.9106  1.0133  1.3355  1.3355  1.2964  2.4032
  2.4032  1.6505  1.6505  1.8073  1.9751  1.9751  2.4621  2.4621  2.6624  2.2188
  2.2882  2.5704  2.4206  2.4206  2.5382

  free energy =  -0.662189009359E+02  energy without entropy=  -0.662303789628E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1611
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6757: real time    0.6773
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0525: real time    0.0526
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.9162: real time    0.9180

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.9487095E-04  (-0.5783145E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6203958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7422
  0.3877  0.3877  1.4098  1.4098  0.4825  0.7632  0.7632  0.7917  0.9662  0.9662
  0.9172  0.9172  1.9502  1.9502  1.1428  2.9095  2.9095  2.9390  1.4687  1.4687
  1.7540  1.7540  1.8304  1.8304  1.8125  2.4017  2.4017  2.4559  2.4559  2.6415
  2.5856  2.2240  2.2899  2.5416  2.3808  2.4587

  free energy =  -0.662189958069E+02  energy without entropy=  -0.662304805787E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1583
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8073: real time    0.8080
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0526: real time    0.0530
    MIXING:  cpu time    0.0284: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time    1.0486: real time    1.0500

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.8499591E-05  (-0.2989365E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6204125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7201
  2.1578  2.1578  1.5598  1.5598  0.4914  0.4914  0.4831  0.4831  0.8988  0.8988
  0.8065  0.8556  0.8556  1.0066  1.0066  1.2013  1.2013  2.9929  1.7113  1.7113
  1.4972  2.8910  1.6478  1.7913  2.3264  2.3264  1.9489  2.4875  2.4875  2.5992
  2.5992  2.2707  2.2707  2.4010  2.4010  2.5834  2.5834

  free energy =  -0.662190043064E+02  energy without entropy=  -0.662304823028E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1577
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5106: real time    0.5107
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0526: real time    0.0527
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.7499: real time    0.7506

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1786982E-05  (-0.5175704E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6204126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7357
  0.3815  0.3815  1.4668  1.4668  2.2458  2.2458  0.5488  0.6826  0.6826  0.7512
  0.9297  0.9297  0.9492  1.1310  1.1310  1.0553  2.9790  2.9490  1.1596  1.7108
  1.7108  1.5687  1.5687  2.2193  2.2193  1.8025  1.9564  2.6118  2.6118  2.6633
  2.5823  2.5823  2.4037  2.4037  2.1886  2.3861  2.3861  2.3116

  free energy =  -0.662190060934E+02  energy without entropy=  -0.662304861608E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1534: real time    0.1534
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5167: real time    0.5170
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0531: real time    0.0532
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    0.7544: real time    0.7547

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.4786101E-05  (-0.1313732E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6204117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7313
  0.3529  0.3529  1.4361  1.4361  2.2522  2.2522  0.6557  0.6557  0.6515  0.9379
  0.9379  0.8664  0.9780  0.9780  0.9836  1.1998  1.1998  1.1748  1.7167  1.7167
  3.0313  1.5807  1.5807  2.2808  2.2808  2.8383  2.8383  1.8917  1.8917  2.6105
  2.6105  2.3105  2.3105  2.2867  2.2867  2.6135  2.5455  2.5455  2.4499

  free energy =  -0.662190108795E+02  energy without entropy=  -0.662304889548E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1988: real time    0.1991
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5668: real time    0.5673
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7676: real time    0.7684

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.7167860E-06  (-0.8706237E-08)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6204117 magnetization 

  free energy =  -0.662190115963E+02  energy without entropy=  -0.662304894386E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0525: real time    0.0526
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1634: real time    0.1634
    STRESS:  cpu time    0.4564: real time    0.4564
    FORCOR:  cpu time    0.1637: real time    0.1637
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0301: real time    0.0301
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52977

 E6    (eV) :    -0.3649
 E8    (eV) :    -0.1648
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4772.66886  4776.71899 -5631.55302   131.22434     0.83044    -0.94453
  Hartree  4725.14373  4738.23189 -4573.11910    66.64850     0.27158    -0.67845
  E(xc)    -113.68497  -113.84248  -117.92616     0.48381     0.00221    -0.00209
  Local   -9842.35771 -9862.00754  9806.17997  -189.72752    -0.99501     1.69933
  n-local   -18.01488   -19.01333   -20.17613     1.03283    -0.01323    -0.01324
  augment    -2.29843    -2.27681    -2.18971    -0.04543    -0.00049    -0.00056
  Kinetic   440.07794   449.64656   529.26793   -13.59831    -0.08622    -0.02151
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.22657    -0.23197    -0.00134     0.07168    -0.00048    -0.00139
  -------------------------------------------------------------------------------------
  Total     -29.30967   -23.39233    -0.13521    -3.91010     0.00879     0.03757
  in kB     -83.80368   -66.88453    -0.38659   -11.17994     0.02515     0.10741
  external pressure =      -50.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.40 kB
  total pressure  =    -49.96 kB
  Total+kin.   -83.339     -66.217      -0.322     -11.234       0.196       0.084


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.74878375 eV

  energy  without entropy=      -66.76026159  energy(sigma->0) =      -66.75165321
  enthalpy is  TOTEN    =       -66.74874878 eV   P V=        0.00003497

 d Force = 0.4867616E-01[ 0.439E-01, 0.535E-01]  d Energy = 0.4868994E-01-0.138E-04
 d Force =-0.2267718E+01[-0.228E+01,-0.226E+01]  d Ewald  =-0.2267738E+01 0.201E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1513: real time    0.1513


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.748749  see above
  kinetic energy EKIN   =         0.229071
  kin. lattice  EKIN_LAT=         0.000000  (temperature  221.52 K)
  nose potential ES     =         1.422921
  nose kinetic   EPS    =         3.318285
  ---------------------------------------------------
  total energy   ETOTAL =       -61.778472 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0002: real time    0.0001
    ORTHCH:  cpu time    0.0376: real time    0.0376
     LOOP+:  cpu time    7.1630: real time    7.1683


--------------------------------------- Iteration    256(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1531: real time    0.1531
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6432: real time    0.6448
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8586: real time    0.8602

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.6770730E-01  (-0.8954159E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6213869 magnetization 

  free energy =  -0.662867181827E+02  energy without entropy=  -0.662973852232E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1529: real time    0.1529
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7387: real time    0.7388
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    0.9777: real time    0.9778

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.7828596E-03  (-0.1396991E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6217022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7497
  0.4782  0.4782  1.2203  1.2203  0.6069  0.9179  0.9179  2.1669  2.1669  0.7734
  0.9277  0.9277  1.2039  1.2039  1.1748  1.1748  2.8075  2.8075  1.6555  1.6555
  1.8698  1.8698  1.8191  1.8191  2.1655  2.1655  2.4975  2.4975  2.6673  2.5367
  2.5367  2.5615  2.5615  2.4625  2.1927  2.2814

  free energy =  -0.662875010423E+02  energy without entropy=  -0.662983687642E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1537: real time    0.1537
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7490: real time    0.7490
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.9864: real time    0.9864

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.8235927E-04  (-0.8360504E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6217127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7274
  1.2072  1.2072  0.4768  0.4768  0.9597  0.9597  0.6481  0.6481  2.0889  2.0889
  0.7949  0.9008  0.9008  1.1643  1.1643  1.2081  1.2081  3.0013  1.7848  1.7848
  1.6794  1.7957  1.9301  1.9301  2.1848  2.1848  2.4770  2.4770  2.7663  2.1889
  2.2788  2.6093  2.6093  2.6663  2.4258  2.4822  2.5542

  free energy =  -0.662875834016E+02  energy without entropy=  -0.662984403564E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1736: real time    0.1736
    SETDIJ:  cpu time    0.0037: real time    0.0037
     EDDAV:  cpu time    0.8225: real time    0.8226
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0820: real time    1.0822

 eigenvalue-minimisations  :   254
 total energy-change (2. order) :-0.6845873E-05  (-0.3589208E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6217248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7113
  1.1616  1.1616  0.4220  0.4220  0.7885  0.7885  0.5924  1.3432  1.3432  2.0580
  2.0580  0.8699  0.8699  0.8321  1.1452  1.1452  1.1778  1.1778  3.0176  1.7432
  1.7432  1.6733  1.7765  1.9656  1.9656  2.4927  2.4927  2.7554  2.6893  2.6346
  2.6346  1.9835  2.2068  2.2068  2.2737  2.5337  2.4480  2.4336

  free energy =  -0.662875902474E+02  energy without entropy=  -0.662984415726E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1550: real time    0.1550
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5297: real time    0.5298
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    0.7747: real time    0.7748

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2177716E-05  (-0.5949541E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6217253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7481
  3.6930  0.4391  0.4391  1.2247  1.2247  2.0740  2.0740  0.6119  1.0644  1.0644
  0.8808  0.8808  0.7857  0.7857  1.1354  1.1354  1.0064  1.1918  1.1918  1.7080
  1.7080  1.6746  1.7864  1.9762  1.9762  2.4744  2.4744  2.1474  2.1474  2.7167
  2.7167  2.7068  2.2042  2.5825  2.5825  2.3238  2.3955  2.4489  2.5233

  free energy =  -0.662875924251E+02  energy without entropy=  -0.662984449605E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1542: real time    0.1542
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5413: real time    0.5413
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0577: real time    0.0578
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    0.7831: real time    0.7831

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1145583E-05  (-0.2269845E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6217249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7462
  3.4997  0.4244  0.4244  1.2161  1.2161  0.7220  0.7220  0.7373  1.0082  1.0082
  0.9171  1.3987  1.3987  1.1485  1.2397  1.3416  2.1166  2.1166  1.6031  1.9296
  1.9296  1.8408  1.8408  1.9651  2.7252  2.7252  2.5027  2.5027  2.5511  2.5511
  2.5412  2.4251  2.3003  2.3003  2.2267

  free energy =  -0.662875935707E+02  energy without entropy=  -0.662984461175E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5913: real time    0.5917
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0577: real time    0.0577
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.8352: real time    0.8356

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1845573E-05  (-0.1118250E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6217247 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7510
  3.4807  0.4228  0.4228  1.0956  1.0956  0.7262  0.7602  0.7602  0.9383  0.9383
  1.4545  1.4545  0.9730  0.9730  2.2284  2.2284  1.2560  1.3536  1.5441  1.7032
  1.7032  1.9918  1.9918  2.0777  2.0777  2.6061  2.6061  2.6820  2.5719  2.5719
  2.1521  2.3031  2.4366  2.4366  2.4863  2.5320

  free energy =  -0.662875954163E+02  energy without entropy=  -0.662984476299E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1620: real time    0.1620
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5535: real time    0.5535
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0571: real time    0.0571
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    0.8008: real time    0.8008

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.2609465E-05  (-0.1245361E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6217242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7517
  3.4973  0.4192  0.4192  1.1615  1.1615  0.7297  0.7297  0.8902  0.8902  0.8040
  0.8040  1.4207  1.4207  3.0062  1.0957  1.2445  1.2445  1.7263  1.7263  1.5989
  1.6611  1.6611  2.2759  2.2759  2.0466  2.0466  2.1807  2.1807  2.6834  2.5816
  2.5816  2.4150  2.4150  2.3065  2.5212  2.5212  2.4677

  free energy =  -0.662875980258E+02  energy without entropy=  -0.662984486752E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5618: real time    0.5618
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.8077: real time    0.8077

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1158876E-05  (-0.4745939E-08)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6217244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7636
  3.6979  3.2408  0.4267  0.4267  1.2737  1.2737  0.7294  0.7294  0.8667  0.8667
  1.3083  1.3083  0.7734  0.8894  1.0372  1.0372  1.2254  2.1126  2.1126  1.4492
  1.5389  1.6023  1.7449  2.1045  2.1045  2.0163  2.0163  2.7396  2.2131  2.2131
  2.4869  2.4869  2.5561  2.5561  2.3132  2.4612  2.5381  2.5381

  free energy =  -0.662875991846E+02  energy without entropy=  -0.662984504317E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1604
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5459: real time    0.5460
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7082: real time    0.7084

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.5322436E-06  (-0.2217458E-08)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6217244 magnetization 

  free energy =  -0.662875997169E+02  energy without entropy=  -0.662984511222E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1634: real time    0.1634
    STRESS:  cpu time    0.4389: real time    0.4389
    FORCOR:  cpu time    0.1651: real time    0.1651
    FORHAR:  cpu time    0.0427: real time    0.0427
    MIXING:  cpu time    0.0286: real time    0.0286
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52881

 E6    (eV) :    -0.3643
 E8    (eV) :    -0.1645
 % E8        : 31.11
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4770.07030  4781.26479 -5631.55773   130.00521     0.40516    -0.37005
  Hartree  4724.89657  4739.82595 -4572.59519    67.22890     0.08144    -0.41361
  E(xc)    -113.73595  -113.87414  -117.96674     0.47635     0.00101    -0.00072
  Local   -9840.03465 -9867.60953  9805.61642  -189.51430    -0.40144     0.89280
  n-local   -18.11917   -19.13165   -20.23218     1.05741    -0.01385    -0.01320
  augment    -2.30115    -2.28542    -2.19599    -0.04385    -0.00045    -0.00066
  Kinetic   440.61889   449.72643   529.41422   -13.41908    -0.05438    -0.05930
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.21359    -0.21842    -0.00133     0.07568    -0.00069    -0.00125
  -------------------------------------------------------------------------------------
  Total     -29.43639   -22.91964    -0.13616    -4.13368     0.01680     0.03401
  in kB     -84.16601   -65.53299    -0.38933   -11.81921     0.04805     0.09724
  external pressure =      -50.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.49 kB
  total pressure  =    -49.54 kB
  Total+kin.   -83.497     -64.797      -0.329     -11.841       0.237       0.085


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.81640752 eV

  energy  without entropy=      -66.82725893  energy(sigma->0) =      -66.81912038
  enthalpy is  TOTEN    =       -66.81637255 eV   P V=        0.00003497

 d Force = 0.6763857E-01[ 0.601E-01, 0.751E-01]  d Energy = 0.6762377E-01 0.148E-04
 d Force =-0.1942461E+01[-0.196E+01,-0.193E+01]  d Ewald  =-0.1942529E+01 0.683E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.816373  see above
  kinetic energy EKIN   =         0.281808
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.52 K)
  nose potential ES     =         1.439933
  nose kinetic   EPS    =         3.315327
  ---------------------------------------------------
  total energy   ETOTAL =       -61.779304 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.0364: real time    0.0364
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    9.7651: real time    9.7677


--------------------------------------- Iteration    257(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6204: real time    0.6204
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8455: real time    0.8455

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.7342797E-01  (-0.1109199E+00)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6224392 magnetization 

  free energy =  -0.663610271532E+02  energy without entropy=  -0.663709139571E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1579
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7196: real time    0.7196
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0313: real time    0.0313
    --------------------------------------------
      LOOP:  cpu time    0.9667: real time    0.9667

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.8155211E-03  (-0.1795131E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6227508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7527
  3.5436  1.3914  1.3914  0.3727  0.4286  0.6470  0.7276  0.8330  0.8330  1.0613
  1.0613  1.2305  1.2305  1.2874  1.2874  1.3908  1.3908  1.5879  2.8585  1.9140
  1.9140  2.5790  2.5790  1.9818  1.9818  2.2076  2.2076  2.6173  2.6173  2.5695
  2.2250  2.2250  2.4462  2.3631  2.3631

  free energy =  -0.663618426743E+02  energy without entropy=  -0.663719281874E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1623
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.7317: real time    0.7317
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0577: real time    0.0577
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    0.9788: real time    0.9788

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.1333179E-03  (-0.1273159E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6227786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7298
  3.5221  1.2578  1.2578  0.4502  0.4502  0.7514  0.7514  0.6843  0.8204  0.8204
  1.0653  1.0653  1.1756  1.1756  1.6170  1.6170  1.2636  1.3188  2.8596  1.6376
  1.8786  1.8786  1.9358  1.9358  2.1716  2.1716  2.6007  2.6007  2.5934  2.5934
  2.3943  2.3943  2.5308  2.4447  2.3483  2.2368

  free energy =  -0.663619759922E+02  energy without entropy=  -0.663720557427E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1671: real time    0.1671
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8182: real time    0.8185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    1.0740: real time    1.0742

 eigenvalue-minimisations  :   252
 total energy-change (2. order) :-0.6397386E-05  (-0.4130186E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6227986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7269
  3.5528  1.3231  1.3231  0.4357  0.4357  0.6202  1.0017  1.0017  0.7602  0.7602
  0.8233  0.9181  1.1722  1.1722  1.2408  1.2408  1.6179  1.6179  1.5045  2.8693
  1.8033  1.8033  1.7952  1.9583  1.9583  2.1422  2.1422  2.6235  2.6235  2.4572
  2.4572  2.5863  2.5863  2.5057  2.4394  2.3582  2.2617

  free energy =  -0.663619823896E+02  energy without entropy=  -0.663720606536E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1627: real time    0.1627
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5436: real time    0.5437
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0546: real time    0.0547
    MIXING:  cpu time    0.0282: real time    0.0282
    --------------------------------------------
      LOOP:  cpu time    0.7911: real time    0.7912

 eigenvalue-minimisations  :   138
 total energy-change (2. order) :-0.8207565E-05  (-0.1297299E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6228001 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7351
  3.5220  1.4197  1.4197  0.4937  0.5208  0.5208  0.6635  0.6635  0.9407  0.9407
  0.8556  0.9508  1.1232  1.1232  2.8846  1.1595  1.8769  1.8769  2.6666  2.6666
  1.2897  1.4597  1.4597  2.6411  2.6411  1.8022  1.8022  1.7789  2.1572  2.1572
  1.9802  1.9802  2.5221  2.4818  2.4117  2.4117  2.3012  2.3655

  free energy =  -0.663619905971E+02  energy without entropy=  -0.663720722458E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1743: real time    0.1743
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5841: real time    0.5841
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.8429: real time    0.8430

 eigenvalue-minimisations  :   166
 total energy-change (2. order) :-0.3731124E-05  (-0.2172923E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6228024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7294
  3.5152  0.3432  2.8679  1.3809  1.3809  2.6900  2.6900  2.6959  2.3192  2.3192
  2.5390  2.5390  2.5052  2.4367  2.4367  2.3718  2.3067  1.8315  1.8315  0.5768
  0.5768  0.6829  0.6829  0.9490  0.9490  1.9975  1.9975  1.7298  1.7298  0.7847
  0.8670  1.0770  1.0770  1.8298  1.7132  1.1310  1.4028  1.4028  1.2879

  free energy =  -0.663619943283E+02  energy without entropy=  -0.663720805881E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1616
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5309: real time    0.5309
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    0.7765: real time    0.7765

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1579194E-05  (-0.2691067E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6228018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7774
  3.5363  0.3352  1.1176  1.1176  0.6544  0.6544  0.9114  0.9114  0.7589  0.9790
  0.9790  1.1185  1.4034  1.4034  2.8273  2.8273  1.9713  1.9713  2.2818  2.2818
  2.5486  2.5486  2.5027  2.5027  2.4533  2.4533  2.3914  2.3914  1.8800  1.8800
  2.2266  1.3520  1.7904  1.5691  1.6774

  free energy =  -0.663619959075E+02  energy without entropy=  -0.663720810092E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5409: real time    0.5409
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7024: real time    0.7024

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2247689E-06  (-0.1221166E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6228018 magnetization 

  free energy =  -0.663619961322E+02  energy without entropy=  -0.663720801717E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0552: real time    0.0552
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1619: real time    0.1619
    STRESS:  cpu time    0.4451: real time    0.4451
    FORCOR:  cpu time    0.1644: real time    0.1644
    FORHAR:  cpu time    0.0437: real time    0.0437
    MIXING:  cpu time    0.0247: real time    0.0247
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52778

 E6    (eV) :    -0.3636
 E8    (eV) :    -0.1642
 % E8        : 31.11
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4767.00614  4785.94528 -5631.56047   128.71977    -0.02264     0.18041
  Hartree  4724.52985  4741.29485 -4572.13252    67.81885    -0.10273    -0.15039
  E(xc)    -113.77877  -113.89546  -117.99798     0.46881    -0.00016     0.00059
  Local   -9837.23430 -9873.19478  9805.15115  -189.27646     0.18507     0.10509
  n-local   -18.21098   -19.24422   -20.27791     1.08837    -0.01353    -0.01256
  augment    -2.30172    -2.29288    -2.20139    -0.04190    -0.00037    -0.00073
  Kinetic   441.13410   449.69821   529.50180   -13.24917    -0.02425    -0.09351
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.20043    -0.20475    -0.00133     0.07902    -0.00089    -0.00109
  -------------------------------------------------------------------------------------
  Total     -29.67376   -22.51140    -0.13630    -4.39271     0.02050     0.02782
  in kB     -84.84470   -64.36572    -0.38970   -12.55987     0.05861     0.07954
  external pressure =      -49.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.60 kB
  total pressure  =    -49.27 kB
  Total+kin.   -83.927     -63.552      -0.332     -12.533       0.256       0.073


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.88977654 eV

  energy  without entropy=      -66.89986058  energy(sigma->0) =      -66.89229755
  enthalpy is  TOTEN    =       -66.88974157 eV   P V=        0.00003497

 d Force = 0.7342088E-01[ 0.628E-01, 0.840E-01]  d Energy = 0.7336902E-01 0.519E-04
 d Force =-0.1613460E+01[-0.164E+01,-0.159E+01]  d Ewald  =-0.1613607E+01 0.147E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1639: real time    0.1642


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.889742  see above
  kinetic energy EKIN   =         0.337300
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.18 K)
  nose potential ES     =         1.456942
  nose kinetic   EPS    =         3.315474
  ---------------------------------------------------
  total energy   ETOTAL =       -61.780025 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.0363: real time    0.0363
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0379: real time    0.0379
     LOOP+:  cpu time    8.1303: real time    8.1311


--------------------------------------- Iteration    258(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1637: real time    0.1638
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6175: real time    0.6176
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.8447: real time    0.8449

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.6590749E-01  (-0.1308444E+00)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6233030 magnetization 

  free energy =  -0.664279033979E+02  energy without entropy=  -0.664379774441E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7069: real time    0.7071
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0579: real time    0.0579
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    0.9533: real time    0.9535

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.9462745E-03  (-0.2175033E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6236041 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7539
  3.6655  0.2140  1.1966  1.1966  0.5959  0.7419  0.7419  0.8919  0.8919  0.8527
  0.8527  1.1096  1.1698  1.1698  2.0183  2.0183  1.4221  1.4221  1.5368  1.5368
  2.8343  2.8343  1.6505  1.8506  1.9499  2.3405  2.3405  2.0782  2.0782  2.5382
  2.5382  2.4099  2.4099  2.4865  2.4865  2.4548  2.3698

  free energy =  -0.664288496724E+02  energy without entropy=  -0.664388912782E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7597: real time    0.7597
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.0038: real time    1.0038

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.1673041E-03  (-0.1579101E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6236491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7371
  3.6721  0.2045  1.2090  1.2090  0.6277  0.6277  0.8162  0.8162  0.8808  0.8808
  0.8431  0.8431  2.8898  2.0393  2.0393  1.1405  1.1405  1.2751  1.2751  1.5598
  1.5598  2.8187  1.5130  1.6458  2.0967  2.0967  1.9100  1.9607  2.4617  2.4617
  2.5412  2.5412  2.4780  2.4780  2.3508  2.3508  2.4088  2.3447

  free energy =  -0.664290169766E+02  energy without entropy=  -0.664390626894E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1630: real time    0.1630
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8141: real time    0.8141
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0571: real time    0.0571
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    1.0649: real time    1.0649

 eigenvalue-minimisations  :   254
 total energy-change (2. order) :-0.1038133E-04  (-0.4696190E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6236684 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7251
  0.1662  3.6706  0.8715  0.8715  0.6162  0.6162  0.6204  1.1462  1.1462  0.8554
  0.8554  1.1185  1.1185  1.0657  1.1379  1.2975  1.2975  2.0149  2.0149  1.5188
  1.5188  1.7160  1.7160  2.8084  2.8084  1.9327  1.9327  2.1664  2.1664  2.4015
  2.4015  2.3986  2.3986  2.5388  2.5388  2.5349  2.5349  2.4101  2.3338

  free energy =  -0.664290273579E+02  energy without entropy=  -0.664390745935E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5196: real time    0.5196
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.7663: real time    0.7663

 eigenvalue-minimisations  :   136
 total energy-change (2. order) : 0.2101813E-05  (-0.6706535E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6236687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7655
  3.6030  0.1850  0.6195  0.9914  0.9914  0.7165  0.9271  0.9271  0.9309  0.9309
  1.2331  1.2331  1.3250  1.3250  1.9100  1.9100  2.9155  1.3708  1.5612  1.7771
  1.7771  1.7175  2.6145  2.6145  2.3918  2.3918  2.5763  2.4360  2.4360  2.5175
  2.4446  1.9446  2.0611  2.2638  2.2216

  free energy =  -0.664290252561E+02  energy without entropy=  -0.664390721483E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1647: real time    0.1649
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5492: real time    0.5492
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7159: real time    0.7161

 eigenvalue-minimisations  :   148
 total energy-change (2. order) : 0.9741093E-06  (-0.2174188E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6236687 magnetization 

  free energy =  -0.664290242820E+02  energy without entropy=  -0.664390695596E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1657: real time    0.1657
    STRESS:  cpu time    0.4406: real time    0.4406
    FORCOR:  cpu time    0.1624: real time    0.1624
    FORHAR:  cpu time    0.0422: real time    0.0422
    MIXING:  cpu time    0.0246: real time    0.0246
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52673

 E6    (eV) :    -0.3629
 E8    (eV) :    -0.1639
 % E8        : 31.11
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4763.66509  4790.58558 -5631.56196   127.44183    -0.44896     0.70269
  Hartree  4724.07835  4742.61181 -4571.73883    68.39112    -0.27966     0.10759
  E(xc)    -113.81455  -113.90841  -118.02151     0.46152    -0.00127     0.00182
  Local   -9834.11784 -9878.57944  9804.77661  -189.03199     0.75987    -0.65485
  n-local   -18.28757   -19.34661   -20.31412     1.12400    -0.01227    -0.01145
  augment    -2.30093    -2.29906    -2.20587    -0.03976    -0.00026    -0.00081
  Kinetic   441.61966   449.59411   529.54885   -13.10347     0.00314    -0.12379
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.18768    -0.19111    -0.00133     0.08162    -0.00110    -0.00088
  -------------------------------------------------------------------------------------
  Total     -29.96311   -22.15078    -0.13580    -4.67512     0.01950     0.02032
  in kB     -85.67204   -63.33461    -0.38830   -13.36734     0.05576     0.05811
  external pressure =      -49.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.70 kB
  total pressure  =    -49.10 kB
  Total+kin.   -84.523     -62.449      -0.334     -13.285       0.253       0.055


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.95574976 eV

  energy  without entropy=      -66.96579504  energy(sigma->0) =      -66.95826108
  enthalpy is  TOTEN    =       -66.95571479 eV   P V=        0.00003497

 d Force = 0.6604121E-01[ 0.529E-01, 0.792E-01]  d Energy = 0.6597322E-01 0.680E-04
 d Force =-0.1297529E+01[-0.133E+01,-0.126E+01]  d Ewald  =-0.1297755E+01 0.226E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.955715  see above
  kinetic energy EKIN   =         0.382775
  kin. lattice  EKIN_LAT=         0.000000  (temperature  370.16 K)
  nose potential ES     =         1.473956
  nose kinetic   EPS    =         3.318501
  ---------------------------------------------------
  total energy   ETOTAL =       -61.780483 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.0368: real time    0.0368
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0377: real time    0.0377
     LOOP+:  cpu time    6.4978: real time    6.4985


--------------------------------------- Iteration    259(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1630: real time    0.1630
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6492: real time    0.6492
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0569: real time    0.0569
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8775: real time    0.8776

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.4799179E-01  (-0.1446504E+00)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6240029 magnetization 

  free energy =  -0.664770170508E+02  energy without entropy=  -0.664899665337E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1553: real time    0.1553
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7372: real time    0.7372
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    0.9798: real time    0.9798

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.1174116E-02  (-0.2444205E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6242752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7428
  3.6139  0.2760  0.8763  0.8763  0.6346  1.0347  1.0347  0.7668  0.8260  0.8260
  1.3695  1.3695  0.9490  1.1149  1.1149  1.9287  1.9287  1.2672  2.8822  1.4693
  1.7406  1.7406  1.8005  1.8005  2.5902  2.5902  2.6405  2.4622  2.4622  2.3679
  2.3679  2.0842  2.0842  2.2383  2.3183  2.5407  2.4972

  free energy =  -0.664781911667E+02  energy without entropy=  -0.664908673042E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1606
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7733: real time    0.7733
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0293: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    1.0203: real time    1.0203

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1802594E-03  (-0.1814842E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6243309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7217
  3.6198  0.2810  0.5776  0.9060  0.9060  0.8729  0.8729  0.7753  0.7753  0.9135
  0.9135  0.8784  1.3764  1.3764  1.1118  1.1118  1.1764  1.9194  1.9194  2.8833
  1.7115  1.7115  1.6869  1.6869  2.5940  2.5940  2.4673  2.4673  2.6511  2.3591
  2.3591  2.5420  2.4961  2.4012  2.2730  2.1364  2.1364  1.9831

  free energy =  -0.664783714261E+02  energy without entropy=  -0.664910190948E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7742: real time    0.7742
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0300: real time    0.0300
    --------------------------------------------
      LOOP:  cpu time    1.0201: real time    1.0201

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.3195768E-05  (-0.4078393E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6243413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7116
  3.6267  0.2752  0.8400  0.8400  0.6510  0.6510  0.9803  0.9803  0.7186  1.3646
  1.3646  0.8093  0.8806  1.0115  1.0115  1.1168  1.1168  1.2399  1.9181  1.9181
  2.7660  2.7660  1.7741  1.7741  1.7411  1.7411  2.5890  2.5890  2.5006  2.5006
  2.5475  2.3522  2.3522  2.4437  2.4437  2.2138  2.2138  2.0647  2.0647

  free energy =  -0.664783746218E+02  energy without entropy=  -0.664910173488E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   5)  ---------------------------------------


    POTLOK:  cpu time    0.2219: real time    0.2221
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5669: real time    0.5670
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.8731: real time    0.8733

 eigenvalue-minimisations  :   154
 total energy-change (2. order) : 0.1526130E-05  (-0.5830304E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6243408 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7649
  3.5180  0.2636  0.7874  0.7874  1.0644  1.0644  0.7684  0.7684  0.9837  0.9837
  1.4001  1.4001  1.0060  1.2966  1.2966  1.3384  1.3384  1.6428  2.8031  2.8031
  1.7753  2.0654  2.0654  1.9134  2.5262  2.5262  2.1213  2.3162  2.3162  2.5815
  2.5262  2.5262  2.3059  2.4713  2.4188

  free energy =  -0.664783730957E+02  energy without entropy=  -0.664910105328E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1613: real time    0.1613
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5146: real time    0.5148
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.7573: real time    0.7576

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.4106389E-05  (-0.2974596E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6243400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7578
  3.5183  0.2376  0.8335  0.8335  1.0796  1.0796  0.6447  0.7633  1.3731  1.3731
  0.9174  0.9174  0.9831  1.2971  1.2971  1.2538  1.2538  1.6771  1.6771  2.8109
  2.8109  1.7120  2.0697  2.0697  2.5325  2.5325  2.4827  2.4827  2.5747  2.5000
  2.5000  2.2716  2.2716  2.3507  2.1485  2.1485

  free energy =  -0.664783772021E+02  energy without entropy=  -0.664910124951E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1577: real time    0.1577
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5321: real time    0.5323
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.7725: real time    0.7727

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2044962E-05  (-0.1384329E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6243396 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7555
  3.5137  0.2847  0.8445  0.8445  1.0523  1.0523  1.4899  1.4899  0.6742  0.8294
  0.8294  0.8925  0.9802  0.9802  1.1051  1.2998  1.2998  1.5436  1.5436  2.8172
  2.8172  1.7283  1.8232  2.0809  2.0809  2.4930  2.4930  2.5902  2.5902  2.5826
  2.4962  2.4962  2.3076  2.3076  2.1455  2.2778  2.2778

  free energy =  -0.664783792471E+02  energy without entropy=  -0.664910161402E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1597
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5317: real time    0.5320
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.7752: real time    0.7757

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1528758E-05  (-0.7554167E-08)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6243397 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7549
  3.5275  0.2930  3.0507  1.0034  1.0034  0.8265  0.8265  0.7168  0.8599  0.8599
  0.8526  0.9223  1.4068  1.4068  1.1153  1.1153  1.0996  1.5471  1.5471  1.3829
  1.3829  2.7799  2.7799  1.8121  2.0845  2.0845  2.4835  2.4835  2.0116  2.5576
  2.5576  2.4857  2.4857  2.3157  2.3157  2.1294  2.2489  2.3225

  free energy =  -0.664783807758E+02  energy without entropy=  -0.664910182536E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5416: real time    0.5416
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7047: real time    0.7048

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.2334473E-06  (-0.3944483E-08)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6243397 magnetization 

  free energy =  -0.664783810093E+02  energy without entropy=  -0.664910178245E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0558: real time    0.0558
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1656: real time    0.1657
    STRESS:  cpu time    0.4455: real time    0.4458
    FORCOR:  cpu time    0.1642: real time    0.1642
    FORHAR:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0283: real time    0.0283
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52568

 E6    (eV) :    -0.3622
 E8    (eV) :    -0.1635
 % E8        : 31.11
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4760.23555  4795.01124 -5631.56251   126.24825    -0.86847     1.19509
  Hartree  4723.57794  4743.73865 -4571.42229    68.90661    -0.44800     0.35700
  E(xc)    -113.84422  -113.91512  -118.03872     0.45506    -0.00233     0.00298
  Local   -9830.86185 -9883.56253  9804.48808  -188.79404     1.31721    -1.38018
  n-local   -18.34812   -19.43363   -20.33992     1.16179    -0.01018    -0.01002
  augment    -2.29963    -2.30408    -2.20943    -0.03777    -0.00014    -0.00083
  Kinetic   442.06270   449.44753   529.56715   -13.03760     0.02648    -0.15010
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.17604    -0.17766    -0.00132     0.08344    -0.00131    -0.00065
  -------------------------------------------------------------------------------------
  Total     -30.27130   -21.81324    -0.13660    -5.01426     0.01328     0.01328
  in kB     -86.55323   -62.36951    -0.39057   -14.33702     0.03797     0.03797
  external pressure =      -49.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.77 kB
  total pressure  =    -49.00 kB
  Total+kin.   -85.237     -61.436      -0.338     -14.200       0.226       0.037


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.00406592 eV

  energy  without entropy=      -67.01670274  energy(sigma->0) =      -67.00722513
  enthalpy is  TOTEN    =       -67.00403095 eV   P V=        0.00003497

 d Force = 0.4834831E-01[ 0.336E-01, 0.631E-01]  d Energy = 0.4831616E-01 0.321E-04
 d Force =-0.9953017E+00[-0.104E+01,-0.953E+00]  d Ewald  =-0.9955803E+00 0.279E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1616


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.004031  see above
  kinetic energy EKIN   =         0.408851
  kin. lattice  EKIN_LAT=         0.000000  (temperature  395.37 K)
  nose potential ES     =         1.490979
  nose kinetic   EPS    =         3.323560
  ---------------------------------------------------
  total energy   ETOTAL =       -61.780641 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0380: real time    0.0381
     LOOP+:  cpu time    8.9381: real time    8.9401


--------------------------------------- Iteration    260(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1623
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6852: real time    0.6869
       DOS:  cpu time    0.0001: real time    0.0002
    CHARGE:  cpu time    0.0535: real time    0.0540
    MIXING:  cpu time    0.0065: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.9096: real time    0.9117

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.2419223E-01  (-0.1495130E+00)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6245419 magnetization 

  free energy =  -0.665025730010E+02  energy without entropy=  -0.665179969609E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1690: real time    0.1695
    SETDIJ:  cpu time    0.0060: real time    0.0060
     EDDAV:  cpu time    0.7107: real time    0.7108
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0739: real time    0.0739
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.9874: real time    0.9880

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.1332456E-02  (-0.2548361E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6247748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8355
  0.2560  3.4745  0.9517  0.9517  0.7211  0.7211  0.9158  0.9158  0.9183  1.3906
  1.3906  2.9586  2.9586  1.7654  1.7654  1.2718  1.3713  1.5497  1.5497  1.8077
  1.8077  1.9119  2.6609  2.1142  2.1142  2.5453  2.5453  2.3313  2.3313  2.5072
  2.4638  2.4104  2.4104  2.2665  2.2173

  free energy =  -0.665039054572E+02  energy without entropy=  -0.665193160833E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7543: real time    0.7561
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.9962: real time    0.9979

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1782079E-03  (-0.1865511E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6248160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8233
  0.2749  3.4237  0.5534  0.7576  0.7576  0.6912  1.1231  1.1231  1.3122  1.3122
  0.9726  0.9726  3.0286  3.0286  1.2146  1.8988  1.8988  1.5602  1.5602  1.4535
  1.6716  1.9747  1.9747  2.0936  2.2155  2.2155  2.6603  2.5733  2.5733  2.5598
  2.4437  2.4437  2.4619  2.2964  2.2964  2.2649

  free energy =  -0.665040836651E+02  energy without entropy=  -0.665194944073E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1518: real time    0.1518
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7687: real time    0.7690
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    1.0046: real time    1.0048

 eigenvalue-minimisations  :   234
 total energy-change (2. order) :-0.1168236E-04  (-0.6256791E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6248277 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8114
  3.4753  0.2809  2.9494  2.9494  0.6683  0.6683  0.6780  0.8136  0.8136  1.1068
  1.1068  0.9423  1.3987  1.3987  1.1867  2.1427  2.1427  1.3647  1.3647  1.6407
  1.6407  1.5837  1.5837  2.6476  2.6476  2.0368  2.0368  2.1416  2.1416  2.6158
  2.5576  2.4647  2.4371  2.4371  2.3251  2.3251  2.3066

  free energy =  -0.665040953475E+02  energy without entropy=  -0.665195063732E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6098: real time    0.6098
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7698: real time    0.7698

 eigenvalue-minimisations  :   172
 total energy-change (2. order) :-0.4329959E-06  (-0.2102812E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6248277 magnetization 

  free energy =  -0.665040957805E+02  energy without entropy=  -0.665195067012E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0546: real time    0.0546
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1615: real time    0.1615
    STRESS:  cpu time    0.4566: real time    0.4567
    FORCOR:  cpu time    0.1639: real time    0.1642
    FORHAR:  cpu time    0.0432: real time    0.0432
    MIXING:  cpu time    0.0285: real time    0.0285
    OFIELD:  cpu time    0.0001: real time    0.0001

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52471

 E6    (eV) :    -0.3615
 E8    (eV) :    -0.1632
 % E8        : 31.10
    FORVDW:  cpu time    0.0059: real time    0.0059

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4756.89091  4799.04871 -5631.56204   125.21573    -1.27469     1.65727
  Hartree  4723.06071  4744.64857 -4571.19198    69.32397    -0.60696     0.59563
  E(xc)    -113.86813  -113.91697  -118.05055     0.44978    -0.00331     0.00404
  Local   -9827.63204 -9887.96146  9804.28597  -188.56866     1.85146    -2.06732
  n-local   -18.39169   -19.50222   -20.35617     1.19999    -0.00735    -0.00855
  augment    -2.29823    -2.30820    -2.21209    -0.03612    -0.00004    -0.00083
  Kinetic   442.44721   449.29448   529.56655   -13.08673     0.04461    -0.17173
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.16635    -0.16465    -0.00132     0.08444    -0.00153    -0.00040
  -------------------------------------------------------------------------------------
  Total     -30.57526   -21.47939    -0.13927    -5.41760     0.00218     0.00811
  in kB     -87.42232   -61.41494    -0.39822   -15.49028     0.00624     0.02318
  external pressure =      -49.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.79 kB
  total pressure  =    -48.95 kB
  Total+kin.   -86.031     -60.473      -0.348     -15.302       0.178       0.024


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.02880560 eV

  energy  without entropy=      -67.04421652  energy(sigma->0) =      -67.03265833
  enthalpy is  TOTEN    =       -67.02877063 eV   P V=        0.00003497

 d Force = 0.2489267E-01[ 0.980E-02, 0.400E-01]  d Energy = 0.2473968E-01 0.153E-03
 d Force =-0.6930072E+00[-0.739E+00,-0.647E+00]  d Ewald  =-0.6932986E+00 0.291E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1565: real time    0.1565


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.028771  see above
  kinetic energy EKIN   =         0.411005
  kin. lattice  EKIN_LAT=         0.000000  (temperature  397.46 K)
  nose potential ES     =         1.508016
  nose kinetic   EPS    =         3.329412
  ---------------------------------------------------
  total energy   ETOTAL =       -61.780337 eV

  maximum distance moved by ions :      0.27E-02


 mean value of Nose-termostat <S>:     2.334 mean value of <T> :   278.695
 mean temperature <T/S>/<1/S>  :   276.247

    WAVPRE:  cpu time    0.0349: real time    0.0349
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    5.8248: real time    5.8300


--------------------------------------- Iteration    261(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6708: real time    0.6711
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8968: real time    0.8971

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.9008658E-03  (-0.1449079E+00)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6249577 magnetization 

  free energy =  -0.665049962133E+02  energy without entropy=  -0.665199553652E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1585
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7498: real time    0.7514
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0578: real time    0.0578
    MIXING:  cpu time    0.0284: real time    0.0284
    --------------------------------------------
      LOOP:  cpu time    0.9961: real time    0.9982

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.1244503E-02  (-0.2501315E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6251251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8008
  3.7230  0.2352  0.6363  0.6363  0.6669  0.6669  0.9552  0.9552  1.0702  1.0702
  1.3828  1.3828  2.9919  2.9919  1.0150  1.1620  1.1620  1.5203  1.5203  1.6648
  1.6648  1.6282  1.6282  2.1090  2.1090  2.1605  2.1605  2.6358  2.6358  2.5731
  2.5731  2.1137  2.5439  2.4526  2.4526  2.3540  2.3540  2.2906  2.3830

  free energy =  -0.665062407165E+02  energy without entropy=  -0.665212931062E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1559: real time    0.1559
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7214: real time    0.7215
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0284: real time    0.0284
    --------------------------------------------
      LOOP:  cpu time    0.9667: real time    0.9667

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.1577039E-03  (-0.1343664E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6251562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8339
  3.4476  0.4448  0.4448  0.7022  0.7022  0.6409  1.1466  1.1466  0.9621  0.9621
  1.7426  1.7426  1.1741  1.1741  1.4332  1.6460  2.0180  2.0180  1.7558  2.7866
  2.7866  1.9297  2.7653  2.2493  2.2493  2.2101  2.2101  2.4011  2.4011  2.5232
  2.5232  2.5469  2.4647  2.4647  2.3703

  free energy =  -0.665063984204E+02  energy without entropy=  -0.665214309701E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1562
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7598: real time    0.7599
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0259: real time    0.0259
    --------------------------------------------
      LOOP:  cpu time    1.0030: real time    1.0030

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.1271830E-04  (-0.5775496E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6251622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8267
  3.4638  0.4200  0.4200  0.7090  0.7090  0.6644  1.1419  1.1419  0.8922  1.0706
  1.0706  1.7813  1.7813  1.2097  1.2097  2.0095  2.0095  1.6536  2.7715  2.7715
  1.7596  1.8321  2.7732  2.1213  2.1213  2.1303  2.1303  2.5447  2.5447  2.3178
  2.3178  2.3840  2.3840  2.5558  2.4720  2.4720

  free energy =  -0.665064111387E+02  energy without entropy=  -0.665214501528E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7628: real time    0.7632
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0607: real time    0.0607
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    1.0107: real time    1.0111

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.1871830E-04  (-0.6049688E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6251579 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8258
  3.5703  0.4326  0.4326  0.7070  0.7070  0.6676  0.8275  1.1362  1.1362  0.9918
  0.9918  1.8821  1.8821  1.2063  1.2699  1.2699  2.8006  2.8006  1.9191  1.9191
  1.7692  1.7692  2.7240  1.9737  2.0209  2.5642  2.5642  2.4457  2.4457  2.1603
  2.1603  2.2872  2.2872  2.5579  2.4108  2.4108  2.4513

  free energy =  -0.665064298570E+02  energy without entropy=  -0.665214690818E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1528: real time    0.1528
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5266: real time    0.5266
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0606: real time    0.0606
    MIXING:  cpu time    0.0299: real time    0.0299
    --------------------------------------------
      LOOP:  cpu time    0.7720: real time    0.7720

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2752023E-05  (-0.1724092E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6251553 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8197
  3.5578  0.3969  0.3969  0.8020  0.8020  0.6674  0.9523  0.9523  0.8259  0.9004
  1.1436  1.1436  1.8663  1.8663  1.1999  1.1999  2.0225  2.0225  1.6917  1.7143
  1.7143  2.7966  2.7966  1.8756  2.6611  2.6611  2.6479  2.5287  2.5287  2.1760
  2.1760  2.3811  2.3811  2.1803  2.2525  2.4059  2.4059  2.4541

  free energy =  -0.665064326090E+02  energy without entropy=  -0.665214741124E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1541: real time    0.1541
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5263: real time    0.5263
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0604: real time    0.0604
    MIXING:  cpu time    0.0368: real time    0.0368
    --------------------------------------------
      LOOP:  cpu time    0.7797: real time    0.7797

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.4745214E-05  (-0.7579672E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6251547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8090
  3.5758  0.4455  0.4455  0.7655  0.7655  0.6879  0.7392  0.9018  0.9018  1.1560
  1.1560  1.0958  1.0958  1.0353  1.9834  1.9834  1.4536  1.5885  1.5885  1.7728
  1.9940  1.9940  2.8092  2.8092  2.8160  1.9079  2.1767  2.1767  2.5302  2.5302
  2.5892  2.5892  2.3690  2.3690  2.4071  2.4071  2.4462  2.3023  2.1908

  free energy =  -0.665064373542E+02  energy without entropy=  -0.665214779960E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1512: real time    0.1512
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5590: real time    0.5590
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0627: real time    0.0627
    MIXING:  cpu time    0.0286: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time    0.8037: real time    0.8037

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1203702E-05  (-0.1723176E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6251555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8811
  0.3978  0.6444  0.6444  0.9330  0.9330  0.9061  0.9061  3.0394  3.0394  0.9492
  1.1024  1.5481  1.5481  2.9685  1.3708  1.8790  1.8790  1.5581  1.7014  2.0073
  2.0073  2.7698  2.6282  2.6282  2.4215  2.4215  2.6007  2.1118  2.1118  2.2556
  2.2556  2.3902  2.3902  2.4447  2.4447

  free energy =  -0.665064385579E+02  energy without entropy=  -0.665214788888E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1515: real time    0.1515
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5785: real time    0.5788
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7321: real time    0.7324

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.7990602E-06  (-0.3617524E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6251555 magnetization 

  free energy =  -0.665064393570E+02  energy without entropy=  -0.665214787714E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.0176: real time    0.0176
    FORNL :  cpu time    0.1676: real time    0.1676
    STRESS:  cpu time    0.4591: real time    0.4591
    FORCOR:  cpu time    0.1642: real time    0.1642
    FORHAR:  cpu time    0.0461: real time    0.0461
    MIXING:  cpu time    0.0242: real time    0.0242
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52386

 E6    (eV) :    -0.3609
 E8    (eV) :    -0.1629
 % E8        : 31.10
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4753.78064  4802.52874 -5631.56019   124.41385    -1.66033     2.08920
  Hartree  4722.53130  4745.37814 -4571.04871    69.69793    -0.75541     0.82137
  E(xc)    -113.88559  -113.91288  -118.05668     0.44489    -0.00422     0.00501
  Local   -9824.51521 -9891.70168  9804.16446  -188.43314     2.35430    -2.71316
  n-local   -18.41085   -19.55834   -20.37074     1.23782    -0.00391    -0.00711
  augment    -2.29706    -2.31137    -2.21385    -0.03488     0.00003    -0.00088
  Kinetic   442.78326   449.12295   529.56773   -12.99376     0.06100    -0.18914
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.15953    -0.15250    -0.00132     0.08462    -0.00176    -0.00013
  -------------------------------------------------------------------------------------
  Total     -30.79069   -21.22458    -0.13694    -5.58266    -0.01030     0.00517
  in kB     -88.03829   -60.68638    -0.39155   -15.96223    -0.02946     0.01479
  external pressure =      -49.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.78 kB
  total pressure  =    -48.93 kB
  Total+kin.   -86.667     -59.781      -0.343     -15.727       0.119       0.020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.03029870 eV

  energy  without entropy=      -67.04533811  energy(sigma->0) =      -67.03405855
  enthalpy is  TOTEN    =       -67.03026372 eV   P V=        0.00003497

 d Force = 0.1676662E-02[-0.117E-01, 0.151E-01]  d Energy = 0.1493097E-02 0.184E-03
 d Force =-0.3713279E+00[-0.416E+00,-0.327E+00]  d Ewald  =-0.3715962E+00 0.268E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1511: real time    0.1511


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.030264  see above
  kinetic energy EKIN   =         0.390678
  kin. lattice  EKIN_LAT=         0.000000  (temperature  377.80 K)
  nose potential ES     =         1.525068
  nose kinetic   EPS    =         3.334710
  ---------------------------------------------------
  total energy   ETOTAL =       -61.779807 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.0364: real time    0.0364
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0390: real time    0.0390
     LOOP+:  cpu time    9.1376: real time    9.1410


--------------------------------------- Iteration    262(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1515: real time    0.1515
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6983: real time    0.6985
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0679: real time    0.0679
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    0.9270: real time    0.9272

 eigenvalue-minimisations  :   182
 total energy-change (2. order) : 0.1780065E-01  (-0.1328544E+00)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6251601 magnetization 

  free energy =  -0.664886379057E+02  energy without entropy=  -0.665032316480E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1693: real time    0.1693
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.7381: real time    0.7381
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0259: real time    0.0259
    --------------------------------------------
      LOOP:  cpu time    0.9948: real time    0.9948

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.1157679E-02  (-0.2229827E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6252595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8474
  0.5685  0.5685  0.5606  0.6566  0.7862  0.9612  0.9612  0.9766  0.9766  0.9892
  1.1534  1.1534  1.8590  1.8590  3.0657  2.9963  2.9963  1.5442  1.7016  1.9499
  1.9499  1.9072  2.7271  2.1081  2.1551  2.1551  2.5908  2.5908  2.4543  2.4543
  2.3088  2.3088  2.6133  2.4226  2.4226  2.4505  2.4505

  free energy =  -0.664897955852E+02  energy without entropy=  -0.665044281486E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1553: real time    0.1553
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7448: real time    0.7448
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0610: real time    0.0610
    MIXING:  cpu time    0.0335: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time    0.9968: real time    0.9968

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1313603E-03  (-0.1410705E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6252844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8342
  0.5878  0.5878  0.5613  0.6733  0.9578  0.9578  0.8416  0.8416  1.0629  1.0629
  0.9975  1.0667  2.9934  2.9934  3.0050  1.4474  1.8258  1.8258  1.7053  1.7053
  2.7173  2.6278  2.6278  1.9599  1.9599  2.2924  2.2924  2.6078  2.5206  2.5206
  2.3359  2.3359  2.4186  2.4186  1.9777  2.1021  2.1415  2.1415

  free energy =  -0.664899269455E+02  energy without entropy=  -0.665045571633E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8149: real time    0.8149
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0624: real time    0.0624
    MIXING:  cpu time    0.0373: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time    1.0750: real time    1.0750

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1191962E-04  (-0.4728955E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6252896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8272
  3.5082  0.5892  0.5892  0.6133  0.6133  0.8148  0.8148  0.9596  0.9596  1.0725
  1.0725  1.0145  1.0145  1.3745  1.3745  2.8806  2.8806  1.6836  1.6836  1.9621
  1.9621  2.0007  2.0007  2.1762  2.1762  1.9716  1.9716  2.6064  2.6064  2.6422
  2.6100  2.3679  2.3679  2.5021  2.5021  2.4547  2.3970  2.2350  2.2350

  free energy =  -0.664899388651E+02  energy without entropy=  -0.665045708641E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1613: real time    0.1613
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.5236: real time    0.5237
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0597: real time    0.0597
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.7747: real time    0.7748

 eigenvalue-minimisations  :   132
 total energy-change (2. order) :-0.8249915E-05  (-0.1037374E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6252935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8439
  0.4543  0.6577  0.6577  0.7735  0.7735  0.9301  0.9301  1.0003  1.0003  3.1718
  1.3436  1.3436  1.8022  1.8022  2.9569  1.5253  1.7333  1.7333  1.7974  2.3682
  2.3682  2.0734  2.0734  2.6444  2.6444  2.2293  2.2293  2.5296  2.5296  2.3670
  2.3670  2.4812  2.4278  2.4278  2.3891

  free energy =  -0.664899471150E+02  energy without entropy=  -0.665045799352E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1533: real time    0.1533
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5753: real time    0.5753
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7306: real time    0.7307

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.8644838E-07  (-0.2849452E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6252935 magnetization 

  free energy =  -0.664899472015E+02  energy without entropy=  -0.665045796099E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0607
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1626: real time    0.1626
    STRESS:  cpu time    0.4448: real time    0.4449
    FORCOR:  cpu time    0.1687: real time    0.1687
    FORHAR:  cpu time    0.0431: real time    0.0431
    MIXING:  cpu time    0.0242: real time    0.0242
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52318

 E6    (eV) :    -0.3604
 E8    (eV) :    -0.1627
 % E8        : 31.10
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4751.00938  4805.33460 -5631.55642   123.88233    -2.01856     2.49058
  Hartree  4722.01354  4745.87406 -4571.00002    69.97502    -0.89263     1.03286
  E(xc)    -113.89602  -113.90370  -118.05701     0.44122    -0.00503     0.00587
  Local   -9821.65069 -9894.61170  9804.13321  -188.37136     2.81988    -3.31522
  n-local   -18.40941   -19.59696   -20.37852     1.27221    -0.00024    -0.00577
  augment    -2.29563    -2.31344    -2.21462    -0.03400     0.00009    -0.00094
  Kinetic   443.03819   448.94633   529.55681   -12.89229     0.07452    -0.20321
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.15619    -0.14157    -0.00131     0.08402    -0.00199     0.00015
  -------------------------------------------------------------------------------------
  Total     -30.96448   -21.03003    -0.13554    -5.64285    -0.02396     0.00432
  in kB     -88.53519   -60.13012    -0.38754   -16.13432    -0.06850     0.01236
  external pressure =      -49.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.72 kB
  total pressure  =    -48.97 kB
  Total+kin.   -87.259     -59.300      -0.340     -15.860       0.054       0.024


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.01312443 eV

  energy  without entropy=      -67.02775684  energy(sigma->0) =      -67.01678253
  enthalpy is  TOTEN    =       -67.01308945 eV   P V=        0.00003497

 d Force =-0.1706879E-01[-0.285E-01,-0.567E-02]  d Energy =-0.1717427E-01 0.105E-03
 d Force =-0.3815545E-01[-0.778E-01, 0.146E-02]  d Ewald  =-0.3837752E-01 0.222E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1549: real time    0.1549


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.013089  see above
  kinetic energy EKIN   =         0.353367
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.72 K)
  nose potential ES     =         1.542131
  nose kinetic   EPS    =         3.338353
  ---------------------------------------------------
  total energy   ETOTAL =       -61.779238 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.0355: real time    0.0355
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    6.6504: real time    6.6510


--------------------------------------- Iteration    263(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1559: real time    0.1559
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6376: real time    0.6376
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0604: real time    0.0604
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8623: real time    0.8623

 eigenvalue-minimisations  :   182
 total energy-change (2. order) : 0.3029231E-01  (-0.1160948E+00)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6251351 magnetization 

  free energy =  -0.664596548005E+02  energy without entropy=  -0.664736802454E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1588
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7285: real time    0.7285
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0259: real time    0.0259
    --------------------------------------------
      LOOP:  cpu time    0.9738: real time    0.9738

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.1054658E-02  (-0.1899563E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6251825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8010
  3.3306  0.4024  0.6611  0.6611  0.9056  0.9056  0.7097  0.8304  0.8378  1.0232
  1.0232  1.0204  1.3185  1.3185  1.7720  1.7720  1.5372  2.8550  1.7022  1.8752
  1.8752  2.4028  2.4028  1.8959  2.6433  2.6433  2.3819  2.3819  2.4975  2.4975
  2.5130  2.4550  2.4550  2.2967  2.2967  2.2342  2.3018

  free energy =  -0.664607094580E+02  energy without entropy=  -0.664747951579E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1597: real time    0.1597
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7296: real time    0.7296
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0605: real time    0.0605
    MIXING:  cpu time    0.0296: real time    0.0296
    --------------------------------------------
      LOOP:  cpu time    0.9814: real time    0.9814

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.1199678E-03  (-0.1281813E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6252086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7934
  3.3885  0.3671  0.6203  0.6203  0.8769  0.8769  0.7586  0.7586  1.1806  1.1806
  0.9070  1.0324  1.0324  1.3556  1.3556  1.8795  1.8795  1.6503  1.6503  1.7813
  1.7813  2.8557  2.4394  2.4394  1.9606  2.6375  2.6375  2.3709  2.3709  2.4922
  2.4922  2.5128  2.4505  2.4505  2.2627  2.2627  2.2893  2.2893

  free energy =  -0.664608294259E+02  energy without entropy=  -0.664749201666E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1615: real time    0.1615
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8170: real time    0.8171
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0600: real time    0.0600
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    1.0695: real time    1.0696

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1677246E-04  (-0.3650955E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6252150 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7804
  3.4064  0.4100  0.7090  0.7090  0.8619  0.8619  0.6859  0.7315  0.7679  0.9757
  0.9757  1.0926  1.0926  1.3039  1.3806  1.3806  2.8568  1.9179  1.9179  1.6932
  1.6932  2.4450  2.4450  1.8279  1.8279  2.6325  2.6325  2.2251  2.2251  2.5187
  2.5187  2.5456  2.0680  2.4453  2.4453  2.2964  2.2964  2.3863  2.2284

  free energy =  -0.664608461983E+02  energy without entropy=  -0.664749351137E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1636: real time    0.1636
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5547: real time    0.5548
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0602: real time    0.0602
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.8080: real time    0.8081

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.2849368E-05  (-0.4799541E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6252158 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8270
  0.4424  3.2597  0.6795  0.6795  0.8795  0.8795  1.0493  1.0493  0.9501  0.9501
  1.1164  1.1164  1.2199  1.4268  1.5063  2.1837  2.1837  1.9415  1.9415  2.9216
  1.9322  1.9322  2.3495  2.3495  2.2121  2.2121  2.6177  2.6177  2.5830  2.5830
  2.4453  2.4453  2.5172  2.3338  2.4387

  free energy =  -0.664608490477E+02  energy without entropy=  -0.664749387113E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5405: real time    0.5405
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0258: real time    0.0258
    --------------------------------------------
      LOOP:  cpu time    0.7850: real time    0.7850

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.4234420E-05  (-0.7741428E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6252165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8260
  3.2512  0.4812  0.6367  0.6367  0.8476  0.8476  1.1251  1.1251  0.9243  0.9243
  1.1151  1.1151  1.0888  3.0381  1.3137  1.5380  2.1383  2.1383  1.9029  1.9029
  1.9293  1.9293  1.9023  2.3434  2.3434  2.6198  2.6198  2.5543  2.5543  2.4885
  2.4885  2.5027  2.5027  2.1684  2.3487  2.3487

  free energy =  -0.664608532821E+02  energy without entropy=  -0.664749418865E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1615: real time    0.1615
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5344: real time    0.5344
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0259: real time    0.0259
    --------------------------------------------
      LOOP:  cpu time    0.7829: real time    0.7829

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2782682E-05  (-0.5769487E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6252162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8146
  3.2710  0.5183  0.5183  0.8259  0.8259  1.1441  1.1441  0.7701  0.8952  0.8952
  0.8683  1.0794  1.1615  1.1615  2.0622  2.0622  2.8844  1.7607  1.7607  1.6982
  1.6982  2.1227  2.1227  2.6587  2.6587  2.0547  2.6205  2.6205  2.2021  2.2021
  2.3569  2.3569  2.4529  2.4529  2.5004  2.3766  2.3766

  free energy =  -0.664608560648E+02  energy without entropy=  -0.664749442743E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5505: real time    0.5505
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7114: real time    0.7115

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.6020705E-06  (-0.1705071E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6252162 magnetization 

  free energy =  -0.664608566669E+02  energy without entropy=  -0.664749450858E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1622: real time    0.1622
    STRESS:  cpu time    0.4446: real time    0.4446
    FORCOR:  cpu time    0.1623: real time    0.1623
    FORHAR:  cpu time    0.0422: real time    0.0422
    MIXING:  cpu time    0.0267: real time    0.0267
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52269

 E6    (eV) :    -0.3601
 E8    (eV) :    -0.1626
 % E8        : 31.10
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4748.64728  4807.38746 -5631.55016   123.64003    -2.34337     2.86074
  Hartree  4721.52163  4746.09712 -4571.04690    70.11601    -1.01837     1.22953
  E(xc)    -113.89835  -113.88946  -118.05069     0.43922    -0.00575     0.00665
  Local   -9819.13649 -9896.57737  9804.20054  -188.36250     3.24398    -3.87241
  n-local   -18.39047   -19.61591   -20.37643     1.30143     0.00342    -0.00462
  augment    -2.29386    -2.31430    -2.21434    -0.03361     0.00017    -0.00095
  Kinetic   443.18592   448.77870   529.52184   -12.88199     0.08396    -0.21412
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.15670    -0.13228    -0.00131     0.08270    -0.00223     0.00043
  -------------------------------------------------------------------------------------
  Total     -31.13869   -20.88368    -0.13508    -5.69871    -0.03819     0.00525
  in kB     -89.03330   -59.71168    -0.38623   -16.29404    -0.10920     0.01500
  external pressure =      -49.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.63 kB
  total pressure  =    -49.08 kB
  Total+kin.   -87.905     -58.984      -0.340     -15.989      -0.014       0.036


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.98355159 eV

  energy  without entropy=      -66.99764001  energy(sigma->0) =      -66.98707369
  enthalpy is  TOTEN    =       -66.98351661 eV   P V=        0.00003497

 d Force =-0.2950578E-01[-0.387E-01,-0.203E-01]  d Energy =-0.2957284E-01 0.671E-04
 d Force = 0.3031523E+00[ 0.270E+00, 0.336E+00]  d Ewald  = 0.3029879E+00 0.164E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.983517  see above
  kinetic energy EKIN   =         0.306060
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.97 K)
  nose potential ES     =         1.559201
  nose kinetic   EPS    =         3.339585
  ---------------------------------------------------
  total energy   ETOTAL =       -61.778670 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.0358: real time    0.0358
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    8.1211: real time    8.1213


--------------------------------------- Iteration    264(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6398: real time    0.6398
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8648: real time    0.8649

 eigenvalue-minimisations  :   182
 total energy-change (2. order) : 0.3541960E-01  (-0.9758294E-01)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6248589 magnetization 

  free energy =  -0.664254364696E+02  energy without entropy=  -0.664390073527E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1564: real time    0.1564
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7278: real time    0.7278
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0577: real time    0.0577
    MIXING:  cpu time    0.0287: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time    0.9727: real time    0.9727

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.9094774E-03  (-0.1551196E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6248729 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8111
  3.3919  0.6754  0.6754  0.6055  0.6055  0.9870  0.9870  0.8299  0.8299  0.9269
  0.9269  1.2083  1.2083  0.9667  1.1978  1.1978  3.0496  1.8101  1.8101  2.0326
  2.0326  1.7371  2.3411  2.3411  2.8563  1.9184  2.0591  2.0591  2.6727  2.6727
  2.5247  2.5247  2.5929  2.5929  2.5034  2.4098  2.3282  2.3282  2.2175

  free energy =  -0.664263459469E+02  energy without entropy=  -0.664399428864E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1545: real time    0.1545
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7579: real time    0.7579
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0009: real time    1.0009

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.1005841E-03  (-0.9829931E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6248996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8221
  3.2000  0.6690  0.6690  0.6196  1.2878  1.2878  1.0535  1.0535  0.7965  0.8538
  0.8538  0.8850  0.9859  1.3141  1.9347  1.9347  2.9446  1.5863  1.7814  1.7814
  2.4449  2.4449  2.0474  2.2624  2.2624  2.1851  2.6480  2.5276  2.5276  2.5321
  2.5321  2.5380  2.5380  2.3313  2.4585

  free energy =  -0.664264465311E+02  energy without entropy=  -0.664400428801E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1561: real time    0.1561
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8026: real time    0.8029
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0246: real time    0.0246
    --------------------------------------------
      LOOP:  cpu time    1.0443: real time    1.0446

 eigenvalue-minimisations  :   250
 total energy-change (2. order) :-0.5517545E-05  (-0.2988380E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6249005 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8088
  0.5055  0.6910  0.6910  1.2229  1.2229  0.8845  0.8845  0.8286  0.8286  0.8743
  1.0868  1.0868  1.2659  1.2659  2.9901  2.9901  1.7299  1.7299  2.0277  2.0277
  1.9521  1.9521  2.4841  2.4841  2.6963  2.5974  2.5974  2.4727  2.4727  2.2958
  2.2958  2.5366  2.5366  2.4759  2.2442  2.1885

  free energy =  -0.664264520486E+02  energy without entropy=  -0.664400504188E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5950: real time    0.5950
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0577: real time    0.0577
    MIXING:  cpu time    0.0258: real time    0.0258
    --------------------------------------------
      LOOP:  cpu time    0.8401: real time    0.8401

 eigenvalue-minimisations  :   150
 total energy-change (2. order) :-0.2034823E-05  (-0.1423763E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6249003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8099
  0.5147  0.5992  0.5992  1.3092  1.3092  0.8359  0.8359  0.8612  0.8612  1.1439
  1.1439  1.0678  1.0678  1.3534  1.3534  1.8119  1.8119  2.9869  2.9869  1.8725
  1.8725  2.7283  2.5060  2.5060  2.1135  2.1135  2.2210  2.2210  2.2253  2.5722
  2.5722  2.4605  2.4605  2.5768  2.5371  2.4764  2.4764

  free energy =  -0.664264540834E+02  energy without entropy=  -0.664400515888E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5205: real time    0.5205
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0299: real time    0.0299
    --------------------------------------------
      LOOP:  cpu time    0.7689: real time    0.7689

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.5330745E-05  (-0.3511078E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6249007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8099
  0.5066  0.6589  0.6589  1.3093  1.3093  1.0087  1.0087  0.6959  0.7715  0.8769
  0.8769  1.0988  1.0988  1.3335  1.3335  2.9582  2.9582  1.7646  1.7646  1.9125
  1.9125  1.9871  1.9871  2.6565  2.6565  2.4836  2.4836  2.3642  2.3642  2.6500
  2.3375  2.3375  2.5364  2.5364  2.5358  2.5069  2.3037  2.2326

  free energy =  -0.664264594142E+02  energy without entropy=  -0.664400570076E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1628: real time    0.1628
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5270: real time    0.5270
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0599: real time    0.0599
    MIXING:  cpu time    0.0299: real time    0.0299
    --------------------------------------------
      LOOP:  cpu time    0.7817: real time    0.7818

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.4039521E-05  (-0.1713872E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6249012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8142
  0.4967  0.4967  0.7864  0.7864  1.3518  1.3518  0.7695  0.8457  0.9474  0.9474
  1.2232  1.2232  0.9352  1.1458  1.1458  3.1932  1.8357  1.8357  1.5808  2.9332
  2.9332  1.8012  1.8012  2.4560  2.4560  2.0992  2.0992  2.2127  2.2127  2.3856
  2.3856  2.6188  2.6188  2.5514  2.5514  2.5023  2.5023  2.3022  2.4336

  free energy =  -0.664264634537E+02  energy without entropy=  -0.664400616099E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5359: real time    0.5359
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6975: real time    0.6975

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.7623457E-06  (-0.9994398E-08)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6249012 magnetization 

  free energy =  -0.664264642160E+02  energy without entropy=  -0.664400621339E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1636: real time    0.1636
    STRESS:  cpu time    0.4445: real time    0.4445
    FORCOR:  cpu time    0.1615: real time    0.1615
    FORHAR:  cpu time    0.0421: real time    0.0421
    MIXING:  cpu time    0.0268: real time    0.0268
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52243

 E6    (eV) :    -0.3599
 E8    (eV) :    -0.1625
 % E8        : 31.10
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4746.73864  4808.63658 -5631.54091   123.68960    -2.63014     3.19876
  Hartree  4721.05972  4746.03451 -4571.18701    70.11638    -1.13244     1.41088
  E(xc)    -113.89139  -113.86951  -118.03676     0.43904    -0.00640     0.00736
  Local   -9817.02969 -9897.54662  9804.37112  -188.40582     3.62297    -4.38361
  n-local   -18.35534   -19.61555   -20.36289     1.32403     0.00685    -0.00365
  augment    -2.29161    -2.31359    -2.21300    -0.03376     0.00022    -0.00094
  Kinetic   443.20947   448.61876   529.45326   -12.97839     0.08958    -0.22231
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.16124    -0.12506    -0.00130     0.08075    -0.00245     0.00069
  -------------------------------------------------------------------------------------
  Total     -31.33908   -20.79814    -0.13513    -5.76818    -0.05181     0.00717
  in kB     -89.60628   -59.46708    -0.38636   -16.49266    -0.14814     0.02051
  external pressure =      -49.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.54 kB
  total pressure  =    -49.28 kB
  Total+kin.   -88.649     -58.853      -0.342     -16.171      -0.078       0.052


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.94889762 eV

  energy  without entropy=      -66.96249554  energy(sigma->0) =      -66.95229710
  enthalpy is  TOTEN    =       -66.94886264 eV   P V=        0.00003497

 d Force =-0.3460361E-01[-0.416E-01,-0.276E-01]  d Energy =-0.3465397E-01 0.504E-04
 d Force = 0.6503727E+00[ 0.624E+00, 0.677E+00]  d Ewald  = 0.6502697E+00 0.103E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1620: real time    0.1620


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.948863  see above
  kinetic energy EKIN   =         0.256357
  kin. lattice  EKIN_LAT=         0.000000  (temperature  247.91 K)
  nose potential ES     =         1.576270
  nose kinetic   EPS    =         3.338066
  ---------------------------------------------------
  total energy   ETOTAL =       -61.778171 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.0370: real time    0.0370
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time    8.1237: real time    8.1241


--------------------------------------- Iteration    265(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1609: real time    0.1609
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6273: real time    0.6273
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0598: real time    0.0598
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8562: real time    0.8563

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.3337002E-01  (-0.8028266E-01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6243305 magnetization 

  free energy =  -0.663930934287E+02  energy without entropy=  -0.664068068689E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7138: real time    0.7139
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0576: real time    0.0576
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    0.9583: real time    0.9585

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.7178456E-03  (-0.1249927E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6243276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8593
  3.4463  0.4791  0.5984  0.6350  0.9052  0.9052  0.7930  0.8673  0.9949  1.3992
  1.3992  1.2202  1.2202  1.9476  1.9476  1.4324  1.4324  2.9424  2.9424  1.7741
  1.7741  2.1759  2.1759  2.0897  2.0897  2.6294  2.6294  2.5574  2.5574  2.4376
  2.4376  2.4644  2.4644  2.3740  2.3740  2.4221

  free energy =  -0.663938112743E+02  energy without entropy=  -0.664074549927E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7347: real time    0.7347
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0608: real time    0.0608
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    0.9828: real time    0.9828

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.9325652E-04  (-0.7297513E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6243487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8345
  3.4811  0.6237  0.6237  0.5247  0.7327  0.7327  0.8871  0.8871  0.9083  0.9083
  1.9392  1.9392  1.4486  1.4486  1.2012  1.2428  1.3263  1.4717  2.9658  2.9658
  1.8372  1.8742  2.4053  2.4053  2.0555  2.0555  2.6259  2.6259  2.5393  2.5393
  2.1987  2.4325  2.4325  2.4467  2.4467  2.3219  2.3742

  free energy =  -0.663939045308E+02  energy without entropy=  -0.664075478502E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8158: real time    0.8158
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.0614: real time    1.0615

 eigenvalue-minimisations  :   252
 total energy-change (2. order) :-0.3810620E-05  (-0.2277725E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6243520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8102
  3.4842  0.4257  0.8432  0.8432  0.7205  0.7205  0.6814  1.7339  1.7339  0.9169
  0.9169  0.8470  0.9541  1.4273  1.4273  1.1791  1.2781  1.2781  2.9688  2.9688
  1.6234  1.7994  1.9160  2.4195  2.4195  2.0831  2.0831  2.5486  2.5486  2.6321
  2.6321  2.4157  2.4157  2.1959  2.5000  2.5000  2.3328  2.3751

  free energy =  -0.663939083415E+02  energy without entropy=  -0.664075523599E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1574
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5404: real time    0.5404
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6998: real time    0.6998

 eigenvalue-minimisations  :   142
 total energy-change (2. order) : 0.5003612E-06  (-0.3506214E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6243520 magnetization 

  free energy =  -0.663939078411E+02  energy without entropy=  -0.664075524016E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0592
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1629: real time    0.1629
    STRESS:  cpu time    0.4425: real time    0.4425
    FORCOR:  cpu time    0.1647: real time    0.1647
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0282: real time    0.0282
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52240

 E6    (eV) :    -0.3599
 E8    (eV) :    -0.1625
 % E8        : 31.11
    FORVDW:  cpu time    0.0053: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4745.30682  4809.06028 -5631.52837   124.01864    -2.87615     3.50359
  Hartree  4720.62973  4745.69228 -4571.41749    69.98058    -1.23503     1.57687
  E(xc)    -113.87436  -113.84339  -118.01468     0.44066    -0.00695     0.00798
  Local   -9815.36146 -9897.51525  9804.64874  -188.49763     3.95514    -4.84822
  n-local   -18.30581   -19.59773   -20.33815     1.33896     0.00987    -0.00279
  augment    -2.28868    -2.31115    -2.21063    -0.03447     0.00027    -0.00093
  Kinetic   443.10175   448.46083   529.34642   -13.17244     0.09211    -0.22845
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.16968    -0.12032    -0.00130     0.07822    -0.00266     0.00093
  -------------------------------------------------------------------------------------
  Total     -31.57934   -20.79210    -0.13312    -5.84748    -0.06341     0.00897
  in kB     -90.29324   -59.44983    -0.38062   -16.71942    -0.18129     0.02565
  external pressure =      -50.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.45 kB
  total pressure  =    -49.60 kB
  Total+kin.   -89.507     -58.942      -0.337     -16.401      -0.134       0.068


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.91630960 eV

  energy  without entropy=      -66.92995417  energy(sigma->0) =      -66.91972074
  enthalpy is  TOTEN    =       -66.91627463 eV   P V=        0.00003497

 d Force =-0.3255011E-01[-0.375E-01,-0.276E-01]  d Energy =-0.3258801E-01 0.379E-04
 d Force = 0.9956181E+00[ 0.975E+00, 0.102E+01]  d Ewald  = 0.9955726E+00 0.455E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.916275  see above
  kinetic energy EKIN   =         0.211261
  kin. lattice  EKIN_LAT=         0.000000  (temperature  204.30 K)
  nose potential ES     =         1.593332
  nose kinetic   EPS    =         3.333870
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777812 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.0359: real time    0.0359
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0384: real time    0.0384
     LOOP+:  cpu time    5.7108: real time    5.7110


--------------------------------------- Iteration    266(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6531: real time    0.6531
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8795: real time    0.8795

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.2565290E-01  (-0.6652252E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6235717 magnetization 

  free energy =  -0.663682554404E+02  energy without entropy=  -0.663826578612E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7443: real time    0.7443
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0595: real time    0.0595
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9908: real time    0.9908

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.5255919E-03  (-0.1035673E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6235452 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8197
  3.4799  3.0807  0.4791  0.6744  0.8754  0.8754  0.7927  0.7927  0.7917  1.1209
  1.1209  1.1212  1.1671  1.1671  1.8026  1.8026  1.4671  1.7295  1.7295  1.6667
  2.8326  2.8326  1.9498  1.9498  2.7137  2.5504  2.5504  2.2307  2.2307  2.1262
  2.3438  2.3438  2.4657  2.4159  2.4159

  free energy =  -0.663687810323E+02  energy without entropy=  -0.663830860135E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7843: real time    0.7844
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0626: real time    0.0626
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    1.0344: real time    1.0345

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.8804193E-04  (-0.6141705E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6235721 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7935
  3.4806  0.5366  0.5366  0.6435  0.6435  3.0793  0.7082  1.1482  1.1482  1.0384
  1.0384  1.0145  1.0713  1.1793  1.1793  1.7679  1.7679  1.4394  1.7103  1.7103
  1.6644  2.8297  2.8297  1.9708  1.9708  2.7308  2.5427  2.5427  2.1786  2.1786
  2.3670  2.3670  2.2421  2.4633  2.4223  2.4223

  free energy =  -0.663688690742E+02  energy without entropy=  -0.663831724430E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1674: real time    0.1675
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.9309: real time    0.9311
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    1.1827: real time    1.1830

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.3976024E-05  (-0.2006401E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6235707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7792
  3.4972  0.6638  0.6638  0.4536  0.6968  0.6968  0.7370  1.2072  1.2072  0.9729
  0.9729  1.0303  1.1235  1.1235  3.1102  1.4126  1.4126  1.7676  1.7676  1.7323
  1.7323  2.8638  2.8638  1.8053  1.8053  2.7345  2.5468  2.5468  2.1681  2.1681
  2.0773  2.3711  2.3711  2.4754  2.4170  2.4170  2.2175

  free energy =  -0.663688730502E+02  energy without entropy=  -0.663831761564E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1586
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5853: real time    0.5855
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0579: real time    0.0579
    MIXING:  cpu time    0.0303: real time    0.0303
    --------------------------------------------
      LOOP:  cpu time    0.8342: real time    0.8344

 eigenvalue-minimisations  :   154
 total energy-change (2. order) : 0.1471055E-05  (-0.2726193E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6235702 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7905
  3.4992  0.4700  0.6463  0.6463  0.6323  0.6843  1.2151  1.2151  1.0006  1.0006
  0.9404  0.9404  1.0987  1.0987  3.0807  1.3153  1.3153  1.6347  1.6347  1.8058
  1.8058  2.9571  2.7937  2.7937  1.8046  1.8046  2.6480  2.5646  2.5646  2.0813
  2.0813  2.2488  2.2488  2.4745  2.4157  2.4157  2.1877  2.2759

  free energy =  -0.663688715792E+02  energy without entropy=  -0.663831747054E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1556: real time    0.1556
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5404: real time    0.5404
       DOS:  cpu time    0.0001: real time    0.0002
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0338: real time    0.0338
    --------------------------------------------
      LOOP:  cpu time    0.7932: real time    0.7932

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1495969E-05  (-0.3357476E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6235693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7956
  3.4987  3.2223  0.4699  0.6465  0.6465  0.6891  0.6891  1.2150  1.2150  0.8989
  0.8989  1.0342  1.0342  1.0346  1.0346  3.0491  1.2572  1.2572  2.8182  2.8182
  1.5578  1.5578  1.8890  1.8890  2.5858  2.5858  2.6451  1.6655  1.8973  1.8973
  2.2983  2.2983  1.8844  2.5334  2.3927  2.3927  2.3397  2.1460  2.1460

  free energy =  -0.663688730752E+02  energy without entropy=  -0.663831761691E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5273: real time    0.5274
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0594: real time    0.0594
    MIXING:  cpu time    0.0302: real time    0.0302
    --------------------------------------------
      LOOP:  cpu time    0.7774: real time    0.7775

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2909784E-05  (-0.1579181E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6235692 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8342
  3.4526  0.5012  1.0599  1.0599  0.6700  0.6700  3.1379  0.7782  0.8602  1.1268
  1.1268  1.4203  1.4203  1.3061  1.3061  1.3199  2.8957  1.6170  1.7785  1.7785
  2.7409  2.7409  1.8206  1.8206  2.2493  2.2493  2.6535  2.3965  2.3965  2.5217
  2.1718  2.1718  2.3788  2.2989  2.2989

  free energy =  -0.663688759849E+02  energy without entropy=  -0.663831789557E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1677: real time    0.1677
    SETDIJ:  cpu time    0.0038: real time    0.0038
     EDDAV:  cpu time    0.5516: real time    0.5516
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.8047: real time    0.8047

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1996642E-05  (-0.5219880E-08)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6235690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8402
  3.3781  0.5501  0.5501  1.1483  1.1483  0.7563  0.7563  1.1090  1.1090  0.9597
  0.9597  1.4103  1.4103  3.1011  1.4184  1.4184  1.5489  1.6963  1.6963  1.6330
  2.8494  2.8494  2.7534  2.7534  2.2816  2.2816  2.5037  2.5037  1.8882  2.0936
  2.0936  2.2033  2.2811  2.2811  2.4552  2.4177

  free energy =  -0.663688779816E+02  energy without entropy=  -0.663831809113E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1633: real time    0.1633
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5625: real time    0.5626
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.8115: real time    0.8116

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1653073E-05  (-0.6753930E-08)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6235689 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8547
  3.6156  0.5842  0.5842  1.1429  1.1429  0.7436  0.7436  1.1077  1.1077  0.8735
  0.9753  0.9753  1.3494  1.3494  3.1552  1.4106  1.4106  1.4728  2.9257  2.9257
  2.2193  2.2193  2.7772  2.7772  1.9402  1.9402  1.8876  2.0479  2.1861  2.1861
  2.4912  2.4912  2.5321  2.2584  2.2584  2.4088  2.4088

  free energy =  -0.663688796347E+02  energy without entropy=  -0.663831824667E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5572: real time    0.5572
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7182: real time    0.7183

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.5823208E-06  (-0.3051404E-08)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6235689 magnetization 

  free energy =  -0.663688802170E+02  energy without entropy=  -0.663831829878E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0133: real time    0.0133
    FORNL :  cpu time    0.1636: real time    0.1636
    STRESS:  cpu time    0.4431: real time    0.4433
    FORCOR:  cpu time    0.1769: real time    0.1769
    FORHAR:  cpu time    0.0441: real time    0.0441
    MIXING:  cpu time    0.0269: real time    0.0270
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52260

 E6    (eV) :    -0.3600
 E8    (eV) :    -0.1626
 % E8        : 31.11
    FORVDW:  cpu time    0.0051: real time    0.0051

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4744.35752  4808.66881 -5631.51251   124.60055    -3.08095     3.77424
  Hartree  4720.23400  4745.07767 -4571.72997    69.71634    -1.32643     1.72751
  E(xc)    -113.84764  -113.81158  -117.98478     0.44397    -0.00743     0.00854
  Local   -9814.14684 -9896.50376  9805.02654  -188.62701     4.24064    -5.26576
  n-local   -18.24271   -19.56463   -20.30225     1.34601     0.01239    -0.00197
  augment    -2.28485    -2.30681    -2.20727    -0.03558     0.00029    -0.00091
  Kinetic   442.85768   448.30292   529.19556   -13.45137     0.09222    -0.23301
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.18166    -0.11836    -0.00130     0.07521    -0.00285     0.00114
  -------------------------------------------------------------------------------------
  Total     -31.87215   -20.87341    -0.13362    -5.93187    -0.07213     0.00978
  in kB     -91.13044   -59.68229    -0.38206   -16.96070    -0.20622     0.02795
  external pressure =      -50.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.37 kB
  total pressure  =    -50.03 kB
  Total+kin.   -90.495     -59.256      -0.340     -16.670      -0.178       0.080


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.89147670 eV

  energy  without entropy=      -66.90577947  energy(sigma->0) =      -66.89505239
  enthalpy is  TOTEN    =       -66.89144172 eV   P V=        0.00003497

 d Force =-0.2481334E-01[-0.284E-01,-0.212E-01]  d Energy =-0.2483291E-01 0.196E-04
 d Force = 0.1324910E+01[ 0.131E+01, 0.134E+01]  d Ewald  = 0.1324909E+01 0.545E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.891442  see above
  kinetic energy EKIN   =         0.175997
  kin. lattice  EKIN_LAT=         0.000000  (temperature  170.20 K)
  nose potential ES     =         1.610380
  nose kinetic   EPS    =         3.327425
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777641 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.0359: real time    0.0360
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0378: real time    0.0378
     LOOP+:  cpu time    9.9904: real time   10.0010


--------------------------------------- Iteration    267(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1607
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6218: real time    0.6219
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8472: real time    0.8473

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1465539E-01  (-0.5765931E-01)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6226110 magnetization 

  free energy =  -0.663542242416E+02  energy without entropy=  -0.663691640005E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1552: real time    0.1552
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.7473: real time    0.7473
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0786: real time    0.0786
    MIXING:  cpu time    0.0395: real time    0.0395
    --------------------------------------------
      LOOP:  cpu time    1.0226: real time    1.0227

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.4037897E-03  (-0.9387281E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6225655 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8214
  3.6564  3.2269  1.0251  1.0251  0.7428  0.7428  0.6239  0.6239  0.6653  1.2017
  1.2017  0.8748  0.8748  0.9488  1.3258  1.3258  1.2839  1.4077  1.4077  3.0223
  3.0223  1.5794  2.0294  2.0294  2.7568  2.7568  1.8194  2.4297  2.4297  1.9801
  2.2405  2.2405  2.5558  2.4706  2.4214  2.4214  2.1833  2.1833  2.2763

  free energy =  -0.663546280313E+02  energy without entropy=  -0.663695673160E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1733: real time    0.1735
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7261: real time    0.7269
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0562: real time    0.0563
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.9855: real time    0.9864

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.6187064E-04  (-0.5543819E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6225946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8292
  3.4888  1.0271  1.0271  0.6498  0.6498  0.6925  0.6925  0.7769  1.0043  1.0043
  1.1660  1.1660  3.1160  2.9426  2.9426  1.3758  1.3758  1.5196  1.5196  2.8630
  1.6838  1.6838  2.6124  2.4483  2.4483  2.2473  2.2473  2.0465  2.0465  2.0871
  2.4366  2.4366  2.3866  2.3866  1.8224

  free energy =  -0.663546899020E+02  energy without entropy=  -0.663696293784E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1571
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8059: real time    0.8062
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0562: real time    0.0565
    MIXING:  cpu time    0.0249: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    1.0461: real time    1.0469

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.2436009E-05  (-0.1975138E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6225917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8338
  3.4007  1.0955  1.0955  0.6576  0.6576  1.0612  1.0612  0.6694  0.6694  0.7120
  0.9881  0.9881  3.2583  1.3408  1.3408  1.5090  1.5090  2.8419  2.8419  1.6745
  1.6745  2.8237  1.8919  1.8919  1.9267  2.2704  2.2704  2.1128  2.6129  2.6129
  2.4462  2.4462  2.4427  2.4427  2.3901  2.3901

  free energy =  -0.663546923380E+02  energy without entropy=  -0.663696315615E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1560: real time    0.1566
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5022: real time    0.5023
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.7427: real time    0.7434

 eigenvalue-minimisations  :   132
 total energy-change (2. order) :-0.1512300E-05  (-0.6618629E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6225907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8221
  3.5084  3.0712  3.0712  0.6272  0.6272  0.9918  0.9918  1.1106  1.1106  0.7015
  0.7015  0.9006  0.9006  0.9552  0.9552  2.7866  2.7460  2.7460  1.5994  1.5994
  1.3933  1.5605  1.5605  2.4286  2.4286  1.7384  1.9637  1.9637  1.9563  2.2242
  2.2242  2.1133  2.4912  2.4844  2.4165  2.3849  2.3849

  free energy =  -0.663546938503E+02  energy without entropy=  -0.663696329252E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5231: real time    0.5232
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0294: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time    0.7702: real time    0.7703

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1992583E-05  (-0.2697771E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6225906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8100
  3.5007  0.6300  0.6300  0.9660  0.9660  1.1215  1.1215  0.7182  0.7182  0.8403
  1.0222  1.0222  0.9579  0.9579  3.1481  2.9678  1.3563  1.4433  1.6706  1.6706
  2.8197  1.7596  1.7596  2.6931  2.6931  2.0886  2.0886  2.6198  2.3250  2.3250
  1.9935  2.1122  2.1122  2.3765  2.3765  2.4347  2.4347  2.3382

  free energy =  -0.663546958428E+02  energy without entropy=  -0.663696346203E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1630: real time    0.1630
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5235: real time    0.5236
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6885: real time    0.6886

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.7255630E-07  (-0.7122726E-08)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6225906 magnetization 

  free energy =  -0.663546959154E+02  energy without entropy=  -0.663696346841E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1624: real time    0.1624
    STRESS:  cpu time    0.4420: real time    0.4422
    FORCOR:  cpu time    0.1592: real time    0.1679
    FORHAR:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0280: real time    0.0280
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52300

 E6    (eV) :    -0.3603
 E8    (eV) :    -0.1627
 % E8        : 31.11
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4743.88198  4807.50443 -5631.49355   125.39618    -3.24642     4.01004
  Hartree  4719.87823  4744.22517 -4572.11834    69.33484    -1.40727     1.86300
  E(xc)    -113.81184  -113.77470  -117.94773     0.44880    -0.00785     0.00904
  Local   -9813.38516 -9894.58749  9805.49931  -188.77691     4.48194    -5.63636
  n-local   -18.16847   -19.51926   -20.25818     1.34578     0.01445    -0.00121
  augment    -2.28011    -2.30078    -2.20305    -0.03698     0.00029    -0.00088
  Kinetic   442.48417   448.15009   529.00777   -13.79824     0.09036    -0.23617
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.19650    -0.11929    -0.00129     0.07181    -0.00299     0.00132
  -------------------------------------------------------------------------------------
  Total     -32.21534   -21.03949    -0.13271    -6.01471    -0.07750     0.00878
  in kB     -92.11172   -60.15717    -0.37946   -17.19757    -0.22159     0.02509
  external pressure =      -50.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.31 kB
  total pressure  =    -50.57 kB
  Total+kin.   -91.595     -59.778      -0.340     -16.960      -0.206       0.085


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.87769835 eV

  energy  without entropy=      -66.89263712  energy(sigma->0) =      -66.88143304
  enthalpy is  TOTEN    =       -66.87766338 eV   P V=        0.00003497

 d Force =-0.1376729E-01[-0.166E-01,-0.109E-01]  d Energy =-0.1377835E-01 0.111E-04
 d Force = 0.1620934E+01[ 0.160E+01, 0.164E+01]  d Ewald  = 0.1620957E+01-0.236E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1567


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.877663  see above
  kinetic energy EKIN   =         0.153229
  kin. lattice  EKIN_LAT=         0.000000  (temperature  148.18 K)
  nose potential ES     =         1.627409
  nose kinetic   EPS    =         3.319378
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777648 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.0355: real time    0.0355
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0379: real time    0.0379
     LOOP+:  cpu time    7.2439: real time    7.2556


--------------------------------------- Iteration    268(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6153: real time    0.6157
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8385: real time    0.8389

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.3051695E-02  (-0.5398901E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6215216 magnetization 

  free energy =  -0.663516441483E+02  energy without entropy=  -0.663662558110E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1579
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7417: real time    0.7419
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9858: real time    0.9859

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.3055069E-03  (-0.9499454E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6214407 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8201
  3.4774  0.5159  0.6515  0.6515  1.0557  1.0557  0.7483  0.7483  1.0760  1.0760
  1.0784  1.0784  1.0049  3.0785  1.1643  2.9093  2.9093  1.5024  2.7435  2.5932
  2.5932  2.6426  1.7325  1.7325  2.0353  2.0353  2.3252  2.3252  2.4709  2.3732
  1.9034  2.0033  2.0033  2.2050  2.2050

  free energy =  -0.663519496551E+02  energy without entropy=  -0.663666109729E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1605
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7321: real time    0.7329
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.9756: real time    0.9765

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.7236417E-04  (-0.5777804E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6214662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7964
  3.6090  0.5777  0.5777  0.5249  0.9956  0.9956  0.7364  0.7364  1.2203  1.2203
  0.9125  1.0603  1.0603  1.0849  1.0849  3.0387  3.0088  1.3539  2.8177  2.6212
  2.6212  2.6307  2.6307  2.0358  2.0358  1.8290  1.8290  1.7330  2.3784  2.3784
  1.9513  1.9513  2.5131  2.3677  2.3677  2.1803

  free energy =  -0.663520220193E+02  energy without entropy=  -0.663666805789E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1578
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.7893: real time    0.7895
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0578: real time    0.0578
    MIXING:  cpu time    0.0265: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time    1.0334: real time    1.0337

 eigenvalue-minimisations  :   250
 total energy-change (2. order) :-0.4920728E-05  (-0.1953111E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6214611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7771
  3.6128  0.3972  0.8290  0.8290  0.6712  0.6712  0.5945  0.8760  0.8760  0.8939
  1.0430  1.0430  1.2681  1.2681  1.1061  2.9988  2.9988  1.4326  1.4326  2.7991
  2.6596  2.6596  1.7853  1.7853  2.0241  2.0241  1.8808  1.8808  2.3684  2.3684
  2.6127  2.6127  2.4985  2.3765  2.3765  2.1729  2.0239

  free energy =  -0.663520269400E+02  energy without entropy=  -0.663666881582E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1554: real time    0.1571
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5631: real time    0.5633
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0306: real time    0.0306
    --------------------------------------------
      LOOP:  cpu time    0.8071: real time    0.8090

 eigenvalue-minimisations  :   156
 total energy-change (2. order) :-0.2923427E-05  (-0.8318011E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6214604 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7824
  3.6382  1.1025  1.1025  0.5444  0.5444  0.5805  0.6415  0.7791  1.0109  1.0109
  0.9247  0.9247  1.2998  1.2998  1.0472  1.0472  2.9697  2.9697  1.5140  1.8330
  1.8330  1.7009  1.7009  2.8134  2.6719  2.6719  2.1009  2.1009  2.6152  2.6152
  2.0233  2.0233  2.3527  2.3527  2.4379  2.3572  2.3572  2.2177

  free energy =  -0.663520298635E+02  energy without entropy=  -0.663666922564E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1580
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5179: real time    0.5182
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6779: real time    0.6782

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.9009682E-06  (-0.3553756E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6214604 magnetization 

  free energy =  -0.663520307644E+02  energy without entropy=  -0.663666941413E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0563: real time    0.0563
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1653: real time    0.1653
    STRESS:  cpu time    0.4405: real time    0.4406
    FORCOR:  cpu time    0.1638: real time    0.1638
    FORHAR:  cpu time    0.0436: real time    0.0436
    MIXING:  cpu time    0.0294: real time    0.0294
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52360

 E6    (eV) :    -0.3607
 E8    (eV) :    -0.1629
 % E8        : 31.11
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4743.86020  4805.63870 -5631.47202   126.35625    -3.37633     4.21084
  Hartree  4719.57244  4743.16866 -4572.56997    68.84951    -1.47816     1.98345
  E(xc)    -113.76875  -113.73439  -117.90525     0.45483    -0.00821     0.00948
  Local   -9813.07043 -9891.85975  9806.04931  -188.92560     4.68286    -5.96020
  n-local   -18.08490   -19.46456   -20.20870     1.33954     0.01615    -0.00050
  augment    -2.27469    -2.29349    -2.19816    -0.03858     0.00026    -0.00083
  Kinetic   441.99049   448.01430   528.79061   -14.19405     0.08694    -0.23812
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.21334    -0.12299    -0.00129     0.06813    -0.00310     0.00146
  -------------------------------------------------------------------------------------
  Total     -32.60662   -21.27117    -0.13313    -6.08998    -0.07958     0.00559
  in kB     -93.23049   -60.81959    -0.38065   -17.41278    -0.22753     0.01599
  external pressure =      -51.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.28 kB
  total pressure  =    -51.20 kB
  Total+kin.   -92.798     -60.447      -0.343     -17.249      -0.220       0.080


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.87562600 eV

  energy  without entropy=      -66.89028938  energy(sigma->0) =      -66.87929185
  enthalpy is  TOTEN    =       -66.87559103 eV   P V=        0.00003497

 d Force =-0.2071626E-02[-0.493E-02, 0.790E-03]  d Energy =-0.2072348E-02 0.722E-06
 d Force = 0.1865966E+01[ 0.185E+01, 0.189E+01]  d Ewald  = 0.1865988E+01-0.222E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1615: real time    0.1617


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.875591  see above
  kinetic energy EKIN   =         0.142932
  kin. lattice  EKIN_LAT=         0.000000  (temperature  138.22 K)
  nose potential ES     =         1.644417
  nose kinetic   EPS    =         3.310445
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777797 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.0380: real time    0.0380
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0389: real time    0.0390
     LOOP+:  cpu time    6.4756: real time    6.4800


--------------------------------------- Iteration    269(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6212: real time    0.6213
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8441: real time    0.8441

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.6844209E-02  (-0.5462901E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6203474 magnetization 

  free energy =  -0.663588740726E+02  energy without entropy=  -0.663726702007E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1596
    SETDIJ:  cpu time    0.0019: real time    0.0020
     EDDAV:  cpu time    0.7561: real time    0.7576
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    1.0000: real time    1.0024

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.2984467E-03  (-0.1021071E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6202140 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8202
  3.7120  3.0766  0.4907  0.4907  1.1606  1.1606  0.6615  0.6615  1.0892  1.0892
  0.8288  1.0207  1.1163  1.1163  1.2770  1.2770  2.8515  2.6806  2.6806  2.6374
  2.6374  1.6471  1.6471  1.9958  1.9958  2.2218  2.2218  2.6228  2.5312  2.4055
  2.4055  2.2609  1.9565  1.9565  2.1233

  free energy =  -0.663591725193E+02  energy without entropy=  -0.663728359662E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1588: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7929: real time    0.7940
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0257: real time    0.0257
    --------------------------------------------
      LOOP:  cpu time    1.0384: real time    1.0399

 eigenvalue-minimisations  :   242
 total energy-change (2. order) :-0.6552692E-04  (-0.6179158E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6202355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8014
  3.7051  0.3172  0.5853  0.5853  0.6761  0.6761  1.1224  1.1224  0.8259  1.2875
  1.2875  1.0932  1.0932  1.0676  1.0676  3.0713  1.4815  1.6797  1.6797  2.0005
  2.0005  2.8507  2.7204  2.7204  2.7532  2.5833  2.5833  2.2582  2.2582  1.9192
  1.9192  2.5600  2.3866  2.3657  2.3657  2.1812

  free energy =  -0.663592380462E+02  energy without entropy=  -0.663728771674E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1567
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7994: real time    0.7996
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0315: real time    0.0315
    --------------------------------------------
      LOOP:  cpu time    1.0488: real time    1.0490

 eigenvalue-minimisations  :   244
 total energy-change (2. order) :-0.3890627E-05  (-0.1925692E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6202302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7932
  3.6905  0.4969  0.4969  0.5391  1.1145  1.1145  1.2543  1.2543  0.7309  0.7309
  0.9165  0.9818  0.9818  1.2006  1.2006  3.0645  1.1620  2.7351  2.7351  2.8422
  2.7781  1.4215  2.5192  2.5192  2.0906  2.0906  2.2233  2.2233  2.5075  2.4211
  2.4211  2.3367  2.2157  1.9297  1.9297  1.7198  1.7598

  free energy =  -0.663592419368E+02  energy without entropy=  -0.663728788438E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1625: real time    0.1628
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5146: real time    0.5146
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6791: real time    0.6794

 eigenvalue-minimisations  :   126
 total energy-change (2. order) :-0.9993805E-06  (-0.6804462E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6202302 magnetization 

  free energy =  -0.663592429362E+02  energy without entropy=  -0.663728811038E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1652: real time    0.1652
    STRESS:  cpu time    0.4406: real time    0.4407
    FORCOR:  cpu time    0.1649: real time    0.1649
    FORHAR:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0293: real time    0.0293
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52434

 E6    (eV) :    -0.3612
 E8    (eV) :    -0.1631
 % E8        : 31.11
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4744.26439  4803.16574 -5631.44868   127.42436    -3.47571     4.37714
  Hartree  4719.32777  4741.95260 -4573.07036    68.28319    -1.53945     2.08876
  E(xc)    -113.72044  -113.69241  -117.85934     0.46168    -0.00852     0.00988
  Local   -9813.18755 -9888.44302  9806.65570  -189.05637     4.84738    -6.23734
  n-local   -17.99413   -19.40385   -20.15699     1.32840     0.01750     0.00023
  augment    -2.26889    -2.28539    -2.19282    -0.04029     0.00020    -0.00077
  Kinetic   441.39685   447.90297   528.55598   -14.59992     0.08321    -0.23946
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.23124    -0.12919    -0.00129     0.06427    -0.00316     0.00157
  -------------------------------------------------------------------------------------
  Total     -33.03089   -21.55020    -0.13545    -6.13467    -0.07855     0.00002
  in kB     -94.44358   -61.61742    -0.38729   -17.54057    -0.22460     0.00005
  external pressure =      -52.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.27 kB
  total pressure  =    -51.88 kB
  Total+kin.   -94.064     -61.216      -0.353     -17.466      -0.221       0.065


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.88358746 eV

  energy  without entropy=      -66.89722563  energy(sigma->0) =      -66.88699700
  enthalpy is  TOTEN    =       -66.88355249 eV   P V=        0.00003497

 d Force = 0.7956027E-02[ 0.458E-02, 0.113E-01]  d Energy = 0.7961458E-02-0.543E-05
 d Force = 0.2045424E+01[ 0.202E+01, 0.207E+01]  d Ewald  = 0.2045421E+01 0.342E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.883552  see above
  kinetic energy EKIN   =         0.142852
  kin. lattice  EKIN_LAT=         0.000000  (temperature  138.14 K)
  nose potential ES     =         1.661402
  nose kinetic   EPS    =         3.301271
  ---------------------------------------------------
  total energy   ETOTAL =       -61.778027 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.0382: real time    0.0383
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0385: real time    0.0386
     LOOP+:  cpu time    5.7680: real time    5.7728


--------------------------------------- Iteration    270(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1826: real time    0.1827
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6271: real time    0.6286
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8764: real time    0.8779

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1324852E-01  (-0.5803404E-01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6191590 magnetization 

  free energy =  -0.663724904569E+02  energy without entropy=  -0.663858001698E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1603
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7612: real time    0.7613
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0294: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time    1.0118: real time    1.0121

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.4036595E-03  (-0.1117790E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6189691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7818
  3.6809  0.3975  1.1390  1.1390  0.4734  0.5873  0.5873  1.3668  1.3668  0.8072
  0.8072  0.9090  0.9090  1.0379  1.0379  1.2002  1.2002  3.1182  1.4453  1.9866
  1.9866  1.6751  1.6751  2.7288  2.7288  2.8775  1.9310  1.9310  2.7181  2.6298
  2.6298  2.3473  2.3473  2.5553  2.1378  2.2913  2.2913  2.4067  2.4067

  free energy =  -0.663728941164E+02  energy without entropy=  -0.663860173163E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1718: real time    0.1719
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7553: real time    0.7554
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    1.0154: real time    1.0156

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.6586727E-04  (-0.6632101E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6189908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7911
  3.5261  0.3593  0.5485  0.5485  0.7155  0.7155  1.2286  1.2286  0.8570  2.9210
  2.9210  1.0656  1.0656  1.8723  1.8723  1.1480  1.4962  1.4962  1.3957  1.6655
  1.6655  1.6864  2.8295  1.9236  2.0777  2.0777  2.4169  2.4169  2.2668  2.2668
  2.5848  2.6325  2.4452  2.4170  2.3350

  free energy =  -0.663729599836E+02  energy without entropy=  -0.663860673905E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1675: real time    0.1678
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7924: real time    0.7925
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0596: real time    0.0596
    MIXING:  cpu time    0.0363: real time    0.0364
    --------------------------------------------
      LOOP:  cpu time    1.0579: real time    1.0584

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1546583E-05  (-0.2414108E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6189818 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7777
  3.5777  0.4276  0.4276  2.9776  1.0727  1.0727  0.6337  0.6337  1.0059  1.0059
  0.7896  0.8489  1.3863  1.3863  1.7795  1.7795  2.8092  2.8092  1.3312  1.5052
  1.5052  1.6770  1.6770  1.7370  2.1089  2.1089  1.9474  2.4368  2.4368  2.6353
  2.5784  2.3155  2.3155  2.3677  2.4445  2.4445

  free energy =  -0.663729615302E+02  energy without entropy=  -0.663860831992E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5432: real time    0.5434
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0577: real time    0.0577
    MIXING:  cpu time    0.0268: real time    0.0268
    --------------------------------------------
      LOOP:  cpu time    0.7910: real time    0.7912

 eigenvalue-minimisations  :   136
 total energy-change (2. order) : 0.3816473E-05  (-0.9690138E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6189820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7936
  3.5840  0.4479  0.4479  0.4664  0.7337  0.7423  0.7423  0.8602  0.8602  2.9776
  2.9776  1.3283  1.3283  1.8645  1.8645  1.4899  1.4899  1.2707  1.2707  1.5222
  1.5222  2.7672  1.7965  1.7965  1.9750  1.9750  2.0997  2.0997  2.4180  2.4180
  2.6191  2.5673  2.3716  2.3716  2.3668  2.4641  2.4641

  free energy =  -0.663729577137E+02  energy without entropy=  -0.663860914974E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5417: real time    0.5418
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0273: real time    0.0272
    --------------------------------------------
      LOOP:  cpu time    0.7872: real time    0.7874

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.5801490E-05  (-0.1344853E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6189816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7874
  3.5855  0.5454  0.5454  0.4711  1.2877  1.2877  0.6325  0.7347  0.9202  0.9202
  0.8452  0.8452  1.4929  1.4929  1.9741  1.9741  1.1568  2.9436  2.9436  1.3094
  1.5101  1.5101  1.7928  1.7928  1.9925  1.9925  2.5057  2.5057  2.7580  2.1525
  2.1525  2.6264  2.4373  2.4373  2.5391  2.5391  2.3660  2.4030

  free energy =  -0.663729635152E+02  energy without entropy=  -0.663861111998E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1588: real time    0.1588
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5655: real time    0.5656
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0286: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time    0.8138: real time    0.8138

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.6960835E-05  (-0.1326520E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6189829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7861
  3.5916  0.5234  0.5234  0.4931  1.2349  1.2349  0.6835  0.6835  0.8733  0.8733
  1.4751  1.4751  0.9343  1.1017  1.1017  2.9975  2.8925  2.8925  2.0036  2.0036
  1.1619  1.2888  1.5206  1.5206  1.7975  1.7975  2.2423  2.2423  2.4983  2.4983
  2.1126  2.1126  2.7013  2.6219  2.4373  2.4373  2.2536  2.4251  2.3940

  free energy =  -0.663729704761E+02  energy without entropy=  -0.663861172165E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1564: real time    0.1565
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5524: real time    0.5524
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0595: real time    0.0595
    MIXING:  cpu time    0.0311: real time    0.0313
    --------------------------------------------
      LOOP:  cpu time    0.8015: real time    0.8018

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.5407799E-05  (-0.4422838E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6189825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7841
  0.5324  0.5324  0.4905  1.2674  1.2674  2.8919  2.8919  2.9528  0.7516  0.7516
  0.9334  1.0671  1.0671  1.4756  1.4756  2.6892  2.6022  2.5311  2.5311  2.4701
  2.4701  2.3250  2.3250  2.0297  2.0297  2.3221  2.0842  2.0842  2.0848  2.0848
  1.7386  1.3302  1.3302  1.5162  1.5162

  free energy =  -0.663729758839E+02  energy without entropy=  -0.663861190677E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1573
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.4950: real time    0.4952
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0247: real time    0.0247
    --------------------------------------------
      LOOP:  cpu time    0.7376: real time    0.7377

 eigenvalue-minimisations  :   124
 total energy-change (2. order) :-0.1699340E-05  (-0.1462893E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6189822 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8020
  0.5124  0.5124  0.4884  1.3066  1.3066  0.7269  0.7269  0.8371  1.0333  1.0333
  1.3390  1.3390  1.3005  1.3005  1.4832  1.4832  2.9725  2.9725  1.7124  2.7873
  2.7873  2.0837  2.0837  2.5432  2.5432  2.3216  2.3216  2.1385  2.1385  2.0698
  2.0698  2.7034  2.5717  2.4866  2.4866  2.3488

  free energy =  -0.663729775832E+02  energy without entropy=  -0.663861189374E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1625: real time    0.1626
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5095: real time    0.5096
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.7590: real time    0.7591

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.2842535E-05  (-0.1120884E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6189818 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8023
  0.4934  0.4934  0.4772  1.3063  1.3063  3.2636  0.7406  0.7406  0.8424  1.0198
  1.0198  1.1265  1.3055  1.3055  1.5491  1.5491  1.4394  1.4394  2.9401  2.8366
  2.8366  2.0891  2.0891  2.2049  2.2049  1.9547  1.9547  2.0822  2.0822  2.5154
  2.5154  2.7040  2.6353  2.4882  2.4882  2.4083  2.2361

  free energy =  -0.663729804257E+02  energy without entropy=  -0.663861211333E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1597: real time    0.1597
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5451: real time    0.5464
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7068: real time    0.7081

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.5864681E-06  (-0.6490023E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6189818 magnetization 

  free energy =  -0.663729810122E+02  energy without entropy=  -0.663861227376E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0582
    FORLOC:  cpu time    0.0132: real time    0.0132
    FORNL :  cpu time    0.1690: real time    0.1690
    STRESS:  cpu time    0.4424: real time    0.4426
    FORCOR:  cpu time    0.1674: real time    0.1675
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0272: real time    0.0272
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52522

 E6    (eV) :    -0.3618
 E8    (eV) :    -0.1634
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4745.06097  4800.19607 -5631.42449   128.54112    -3.55005     4.51011
  Hartree  4719.14813  4740.64293 -4573.60141    67.68774    -1.59120     2.17884
  E(xc)    -113.66880  -113.64987  -117.81166     0.46881    -0.00879     0.01021
  Local   -9813.69730 -9884.50475  9807.29470  -189.17733     4.97860    -6.46789
  n-local   -17.89815   -19.34265   -20.10870     1.31355     0.01833     0.00118
  augment    -2.26310    -2.27694    -2.18726    -0.04197     0.00014    -0.00070
  Kinetic   440.74833   447.80161   528.32363   -14.90714     0.08191    -0.24176
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.24930    -0.13750    -0.00130     0.06034    -0.00319     0.00166
  -------------------------------------------------------------------------------------
  Total     -33.43687   -21.88875    -0.13412    -6.05488    -0.07425    -0.00837
  in kB     -95.60438   -62.58541    -0.38349   -17.31242    -0.21230    -0.02394
  external pressure =      -52.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.28 kB
  total pressure  =    -52.58 kB
  Total+kin.   -95.254     -62.129      -0.352     -17.331      -0.208       0.038


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.89819708 eV

  energy  without entropy=      -66.91133881  energy(sigma->0) =      -66.90148251
  enthalpy is  TOTEN    =       -66.89816211 eV   P V=        0.00003497

 d Force = 0.1455586E-01[ 0.102E-01, 0.189E-01]  d Energy = 0.1460962E-01-0.538E-04
 d Force = 0.2148951E+01[ 0.212E+01, 0.218E+01]  d Ewald  = 0.2148905E+01 0.455E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1592


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.898162  see above
  kinetic energy EKIN   =         0.149145
  kin. lattice  EKIN_LAT=         0.000000  (temperature  144.23 K)
  nose potential ES     =         1.678363
  nose kinetic   EPS    =         3.292325
  ---------------------------------------------------
  total energy   ETOTAL =       -61.778329 eV

  maximum distance moved by ions :      0.23E-02


 mean value of Nose-termostat <S>:     2.609 mean value of <T> :   220.666
 mean temperature <T/S>/<1/S>  :   223.135

    WAVPRE:  cpu time    0.0353: real time    0.0353
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0381: real time    0.0382
     LOOP+:  cpu time   10.5182: real time   10.5235


--------------------------------------- Iteration    271(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6183: real time    0.6184
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8412: real time    0.8415

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1492014E-01  (-0.6221216E-01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6180148 magnetization 

  free energy =  -0.663879005609E+02  energy without entropy=  -0.664003040520E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1566: real time    0.1566
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7550: real time    0.7551
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0286: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time    0.9974: real time    0.9975

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.5630201E-03  (-0.1198403E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6177883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7882
  3.7338  0.3389  0.4361  0.4361  1.2160  1.2160  0.7458  0.7458  0.8232  0.8232
  0.8431  0.9917  1.1353  1.1353  1.3676  1.3676  2.9738  1.4961  1.9276  1.9276
  1.7021  1.7021  1.8545  1.8545  2.4156  2.4156  2.1673  2.1673  2.8112  2.8112
  2.7820  2.4247  2.4247  2.5960  2.5414  2.5414  2.1716  2.3388  2.3388

  free energy =  -0.663884635810E+02  energy without entropy=  -0.664010218430E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1705: real time    0.1708
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7953: real time    0.7958
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.0518: real time    1.0526

 eigenvalue-minimisations  :   234
 total energy-change (2. order) :-0.6882949E-04  (-0.7161958E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6177943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8427
  3.6720  0.3716  0.6345  0.6345  0.5805  0.8142  1.0242  1.0242  1.1799  1.1799
  0.9929  1.5217  1.5217  1.3979  1.3979  2.7465  2.7465  2.8408  2.4104  2.4104
  1.6969  1.6969  2.6351  2.6351  1.9212  1.9212  2.4949  2.4949  2.1354  2.1354
  2.3924  2.3924  2.0708  2.3777  2.3919

  free energy =  -0.663885324105E+02  energy without entropy=  -0.664010197772E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7726: real time    0.7730
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0569: real time    0.0569
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    1.0157: real time    1.0161

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.4921005E-05  (-0.3504740E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6177786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8205
  3.6643  0.7612  0.7612  0.3337  0.5690  0.5690  0.7361  1.2058  1.2058  1.0607
  1.0607  0.9773  2.4186  2.4186  2.8619  2.6967  2.6967  1.2158  1.5204  1.5204
  2.6271  2.6271  2.6425  2.6425  2.5262  2.3653  2.3653  1.5380  2.3414  2.2264
  1.6866  1.7442  1.9893  1.9893  1.9870  1.9870

  free energy =  -0.663885373315E+02  energy without entropy=  -0.664010107882E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1609: real time    0.1609
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5723: real time    0.5742
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7352: real time    0.7372

 eigenvalue-minimisations  :   154
 total energy-change (2. order) : 0.8470556E-06  (-0.5763579E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6177786 magnetization 

  free energy =  -0.663885364845E+02  energy without entropy=  -0.664010073857E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0558: real time    0.0559
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1631: real time    0.1631
    STRESS:  cpu time    0.4336: real time    0.4336
    FORCOR:  cpu time    0.1657: real time    0.1658
    FORHAR:  cpu time    0.0433: real time    0.0433
    MIXING:  cpu time    0.0258: real time    0.0258
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52617

 E6    (eV) :    -0.3624
 E8    (eV) :    -0.1637
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4746.20572  4796.86166 -5631.40055   129.64584    -3.60468     4.61165
  Hartree  4719.03967  4739.29552 -4574.13720    67.11151    -1.63351     2.25379
  E(xc)    -113.61663  -113.60847  -117.76458     0.47546    -0.00902     0.01049
  Local   -9814.55498 -9880.21928  9807.93095  -189.28815     5.07984    -6.65288
  n-local   -17.79747   -19.28673   -20.06815     1.29661     0.01850     0.00245
  augment    -2.25781    -2.26854    -2.18173    -0.04352     0.00009    -0.00063
  Kinetic   440.09957   447.69235   528.10749   -14.99637     0.08517    -0.24614
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26672    -0.14740    -0.00130     0.05643    -0.00316     0.00172
  -------------------------------------------------------------------------------------
  Total     -33.76629   -22.29854    -0.13272    -5.74221    -0.06678    -0.01955
  in kB     -96.54629   -63.75712    -0.37948   -16.41841    -0.19094    -0.05589
  external pressure =      -53.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.29 kB
  total pressure  =    -53.27 kB
  Total+kin.   -96.212     -63.235      -0.352     -16.524      -0.182      -0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.91470589 eV

  energy  without entropy=      -66.92717679  energy(sigma->0) =      -66.91782361
  enthalpy is  TOTEN    =       -66.91467091 eV   P V=        0.00003497

 d Force = 0.1652164E-01[ 0.109E-01, 0.222E-01]  d Energy = 0.1650880E-01 0.128E-04
 d Force = 0.2165802E+01[ 0.214E+01, 0.220E+01]  d Ewald  = 0.2165711E+01 0.910E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1650: real time    0.1650


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.914671  see above
  kinetic energy EKIN   =         0.157017
  kin. lattice  EKIN_LAT=         0.000000  (temperature  151.84 K)
  nose potential ES     =         1.695302
  nose kinetic   EPS    =         3.283829
  ---------------------------------------------------
  total energy   ETOTAL =       -61.778522 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    5.7873: real time    5.7911


--------------------------------------- Iteration    272(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1613: real time    0.1615
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6366: real time    0.6381
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0583: real time    0.0589
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8647: real time    0.8670

 eigenvalue-minimisations  :   182
 total energy-change (2. order) :-0.1316711E-01  (-0.6507387E-01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6169081 magnetization 

  free energy =  -0.664017044377E+02  energy without entropy=  -0.664128988633E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1552: real time    0.1552
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7378: real time    0.7379
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0574: real time    0.0574
    MIXING:  cpu time    0.0306: real time    0.0306
    --------------------------------------------
      LOOP:  cpu time    0.9830: real time    0.9831

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.5155480E-03  (-0.1253152E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6166541 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8265
  3.7484  0.3529  0.9079  0.9079  0.6236  0.6236  0.6899  2.3224  2.3224  3.0236
  0.8850  1.2530  1.2530  1.0397  1.0397  1.5220  1.5220  1.1001  1.3635  1.3635
  1.4489  2.7332  2.7332  1.7007  2.7955  2.1238  2.1238  2.5079  2.5079  2.6348
  2.6167  2.5196  2.3850  2.3850  2.1295  2.1295  2.1818  1.8881

  free energy =  -0.664022199857E+02  energy without entropy=  -0.664134232207E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1541: real time    0.1541
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7252: real time    0.7253
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0294: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time    0.9680: real time    0.9681

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.1063075E-03  (-0.7213123E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6166441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8163
  3.7327  3.2426  0.3545  0.9519  0.9519  0.6074  0.6074  0.6244  1.2066  1.2066
  0.9106  0.9106  1.5987  1.5987  0.9469  1.0814  1.1659  1.1659  2.3551  2.3551
  1.4274  1.6481  1.6481  2.6959  2.6959  1.8002  2.1177  2.1177  2.7959  2.1289
  2.1289  2.5820  2.5820  2.6460  2.6333  2.5178  2.3474  2.3474  2.3986

  free energy =  -0.664023262932E+02  energy without entropy=  -0.664135264996E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1831: real time    0.1832
    SETDIJ:  cpu time    0.0037: real time    0.0037
     EDDAV:  cpu time    0.7953: real time    0.7955
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.0672: real time    1.0675

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.2370480E-04  (-0.2679335E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6166458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8593
  3.5978  0.3552  0.7531  0.7531  1.4385  1.4385  0.7654  0.7654  3.1203  0.9100
  0.9953  0.9953  1.4062  1.4062  1.2647  1.4515  1.4515  2.2595  2.2595  2.7944
  2.7944  1.8415  1.8415  2.6681  2.6681  2.0858  2.0858  2.2828  2.2828  2.4399
  2.4399  2.4839  2.2948  2.2948  2.3884

  free energy =  -0.664023499980E+02  energy without entropy=  -0.664135497701E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1538: real time    0.1539
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5603: real time    0.5604
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7161: real time    0.7162

 eigenvalue-minimisations  :   150
 total energy-change (2. order) :-0.8841266E-06  (-0.1299564E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6166458 magnetization 

  free energy =  -0.664023508821E+02  energy without entropy=  -0.664135501934E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0125: real time    0.0125
    FORNL :  cpu time    0.1686: real time    0.1686
    STRESS:  cpu time    0.4419: real time    0.4421
    FORCOR:  cpu time    0.1628: real time    0.1628
    FORHAR:  cpu time    0.0421: real time    0.0421
    MIXING:  cpu time    0.0240: real time    0.0240
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52715

 E6    (eV) :    -0.3631
 E8    (eV) :    -0.1641
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4747.63722  4793.32281 -5631.37802   130.67467    -3.64419     4.68448
  Hartree  4719.03244  4737.90015 -4574.66818    66.46990    -1.66765     2.31435
  E(xc)    -113.56628  -113.57180  -117.72077     0.48241    -0.00924     0.01073
  Local   -9815.78551 -9875.67037  9808.55281  -189.28244     5.15896    -6.79667
  n-local   -17.70414   -19.22863   -20.02949     1.27812     0.01874     0.00356
  augment    -2.25287    -2.26089    -2.17653    -0.04487     0.00005    -0.00055
  Kinetic   439.42172   447.65467   527.90395   -15.20265     0.08701    -0.24830
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.28276    -0.15825    -0.00130     0.05266    -0.00311     0.00177
  -------------------------------------------------------------------------------------
  Total     -34.11782   -22.62995    -0.13517    -5.57220    -0.05941    -0.03064
  in kB     -97.55139   -64.70468    -0.38649   -15.93233    -0.16987    -0.08761
  external pressure =      -54.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.31 kB
  total pressure  =    -53.91 kB
  Total+kin.   -97.232     -64.124      -0.362     -16.108      -0.156      -0.042


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.92950559 eV

  energy  without entropy=      -66.94070490  energy(sigma->0) =      -66.93230541
  enthalpy is  TOTEN    =       -66.92947061 eV   P V=        0.00003497

 d Force = 0.1488992E-01[ 0.925E-02, 0.205E-01]  d Energy = 0.1479970E-01 0.902E-04
 d Force = 0.2084945E+01[ 0.205E+01, 0.212E+01]  d Ewald  = 0.2084819E+01 0.126E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1577


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.929471  see above
  kinetic energy EKIN   =         0.162976
  kin. lattice  EKIN_LAT=         0.000000  (temperature  157.60 K)
  nose potential ES     =         1.712219
  nose kinetic   EPS    =         3.275734
  ---------------------------------------------------
  total energy   ETOTAL =       -61.778541 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.0401: real time    0.0401
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0381: real time    0.0381
     LOOP+:  cpu time    5.7527: real time    5.7559


--------------------------------------- Iteration    273(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1601
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6385: real time    0.6388
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0762: real time    0.0764
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.8834: real time    0.8839

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.9986291E-02  (-0.6603421E-01)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6158951 magnetization 

  free energy =  -0.664123362888E+02  energy without entropy=  -0.664240823055E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1645: real time    0.1645
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7610: real time    0.7610
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0563
    MIXING:  cpu time    0.0268: real time    0.0269
    --------------------------------------------
      LOOP:  cpu time    1.0107: real time    1.0108

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.5956462E-03  (-0.1249010E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6156353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8308
  3.8518  3.2362  0.3612  0.6459  0.6459  1.3805  1.3805  1.0658  1.0658  0.7275
  0.7702  0.9895  0.9895  1.1504  1.1504  1.2582  1.2582  1.5497  1.8870  1.8870
  1.8611  1.9686  1.9686  2.2891  2.2891  2.7730  2.7730  2.3207  2.3207  2.5316
  2.5316  2.6034  2.6034  2.5479  2.2872  2.4308  2.3889

  free energy =  -0.664129319350E+02  energy without entropy=  -0.664246184773E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1559: real time    0.1559
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8030: real time    0.8031
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0282: real time    0.0282
    --------------------------------------------
      LOOP:  cpu time    1.0473: real time    1.0474

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.7327201E-04  (-0.7421987E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6156431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8169
  3.8418  3.0578  3.0578  1.0249  1.0249  0.5252  0.5252  0.4721  1.3282  1.3282
  0.7577  0.7577  0.9582  0.9582  1.0082  1.0886  1.3684  1.3684  1.2883  1.8425
  1.8425  1.5814  2.8932  2.0095  2.0095  1.9379  2.6353  2.6353  2.6312  2.6312
  2.3417  2.3417  2.1576  2.1576  2.3748  2.3748  2.4826  2.4229

  free energy =  -0.664130052070E+02  energy without entropy=  -0.664246894774E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1594
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8257: real time    0.8266
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0577: real time    0.0577
    MIXING:  cpu time    0.0293: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    1.0741: real time    1.0751

 eigenvalue-minimisations  :   258
 total energy-change (2. order) :-0.1416842E-04  (-0.2662241E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6156373 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8103
  3.8324  0.5077  0.5077  0.3741  1.3591  1.3591  0.7319  0.7319  1.0345  1.0345
  3.0929  3.0929  0.9723  0.9723  0.9707  1.0923  1.1451  1.3294  1.3294  1.8774
  1.8774  1.5751  1.5751  2.8281  2.7326  2.7326  2.6038  2.6038  2.3486  2.3486
  1.8756  2.0886  2.0886  2.1970  2.1970  2.4014  2.4014  2.4331  2.3459

  free energy =  -0.664130193754E+02  energy without entropy=  -0.664247028862E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1564: real time    0.1564
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5188: real time    0.5189
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.7622: real time    0.7622

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.3402769E-05  (-0.9412101E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6156366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7989
  0.3162  0.5799  0.5799  1.5561  1.5561  0.7801  0.7801  1.1456  1.1456  0.9039
  1.0352  1.0352  1.4814  1.4814  3.0153  3.0153  1.5777  1.7730  1.7730  1.6930
  2.7057  2.7057  2.2793  2.2793  1.9967  2.1599  2.1599  2.1041  2.6367  2.5276
  2.5276  2.2742  2.4947  2.4425  2.4425

  free energy =  -0.664130227782E+02  energy without entropy=  -0.664247055962E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1620: real time    0.1620
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5739: real time    0.5739
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0577: real time    0.0577
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    0.8208: real time    0.8208

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.3216285E-05  (-0.5736992E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6156364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7823
  0.2973  1.5758  1.5758  0.6412  0.6412  0.7321  0.7321  1.0977  1.0977  1.0415
  1.0415  0.9171  0.9898  1.4516  1.4516  3.0269  3.0269  2.1981  2.1981  1.6021
  1.6926  1.6926  2.7795  2.7795  1.9875  1.9875  2.0261  2.6041  2.6041  2.5473
  2.4703  2.4703  2.2541  2.2541  2.3388  2.3388

  free energy =  -0.664130259945E+02  energy without entropy=  -0.664247084809E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1566: real time    0.1566
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5295: real time    0.5296
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0572: real time    0.0573
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.7716: real time    0.7718

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1444680E-05  (-0.2028003E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6156363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7885
  1.5245  1.5245  0.4477  0.5813  0.5813  0.6806  0.6806  3.0681  3.0681  1.0998
  1.0998  0.9402  0.9402  0.9545  1.3772  1.3772  1.2913  2.0921  2.0921  2.7910
  2.7910  1.6467  1.6467  1.6857  2.0309  2.0309  2.6189  2.6189  2.0295  2.2121
  2.2121  2.2366  2.2366  2.6111  2.4587  2.4587  2.4392

  free energy =  -0.664130274391E+02  energy without entropy=  -0.664247097128E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5389: real time    0.5391
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0618: real time    0.0618
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.7877: real time    0.7880

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2218539E-05  (-0.1465062E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6156364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7928
  1.5352  1.5352  3.2552  3.2552  0.5080  0.6355  0.6355  0.6948  0.6948  0.6661
  1.1422  1.1422  0.9910  0.9910  0.9971  1.2135  1.4920  1.4920  2.1145  2.1145
  1.6385  1.7102  1.7102  1.9831  1.9831  2.7882  2.7882  2.0147  2.2284  2.2284
  2.6272  2.6272  2.3204  2.3204  2.6061  2.4542  2.4542  2.5375

  free energy =  -0.664130296577E+02  energy without entropy=  -0.664247118272E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5494: real time    0.5495
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7114: real time    0.7115

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.9051751E-06  (-0.8059621E-08)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6156364 magnetization 

  free energy =  -0.664130305628E+02  energy without entropy=  -0.664247126901E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1718: real time    0.1719
    STRESS:  cpu time    0.4385: real time    0.4385
    FORCOR:  cpu time    0.1629: real time    0.1629
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0281: real time    0.0281
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52814

 E6    (eV) :    -0.3637
 E8    (eV) :    -0.1644
 % E8        : 31.13
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4749.30497  4789.70335 -5631.35807   131.58153    -3.67167     4.73138
  Hartree  4719.12550  4736.51743 -4575.17106    65.84459    -1.69352     2.36078
  E(xc)    -113.51908  -113.54005  -117.68101     0.48908    -0.00943     0.01091
  Local   -9817.33171 -9871.03991  9809.13486  -189.21400     5.21689    -6.90087
  n-local   -17.61867   -19.17444   -19.99586     1.25862     0.01876     0.00473
  augment    -2.24864    -2.25430    -2.17185    -0.04593     0.00003    -0.00049
  Kinetic   438.76367   447.65866   527.72657   -15.40399     0.09030    -0.24981
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.29704    -0.16956    -0.00131     0.04911    -0.00302     0.00181
  -------------------------------------------------------------------------------------
  Total     -34.43864   -22.91646    -0.13538    -5.44099    -0.05166    -0.04155
  in kB     -98.46869   -65.52390    -0.38709   -15.55716    -0.14770    -0.11881
  external pressure =      -54.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.32 kB
  total pressure  =    -54.48 kB
  Total+kin.   -98.163     -64.900      -0.366     -15.781      -0.127      -0.084


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.94116587 eV

  energy  without entropy=      -66.95284800  energy(sigma->0) =      -66.94408640
  enthalpy is  TOTEN    =       -66.94113089 eV   P V=        0.00003497

 d Force = 0.1169344E-01[ 0.605E-02, 0.173E-01]  d Energy = 0.1166028E-01 0.332E-04
 d Force = 0.1931911E+01[ 0.190E+01, 0.196E+01]  d Ewald  = 0.1931767E+01 0.144E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1622: real time    0.1622


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.941131  see above
  kinetic energy EKIN   =         0.165586
  kin. lattice  EKIN_LAT=         0.000000  (temperature  160.13 K)
  nose potential ES     =         1.729116
  nose kinetic   EPS    =         3.267888
  ---------------------------------------------------
  total energy   ETOTAL =       -61.778541 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.0467: real time    0.0467
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0377: real time    0.0378
     LOOP+:  cpu time    9.0409: real time    9.0435


--------------------------------------- Iteration    274(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1624: real time    0.1624
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6191: real time    0.6191
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.8451: real time    0.8451

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.5978584E-02  (-0.6486338E-01)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6150206 magnetization 

  free energy =  -0.664190082415E+02  energy without entropy=  -0.664313747875E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1630: real time    0.1631
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7519: real time    0.7519
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0559: real time    0.0560
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    1.0007: real time    1.0009

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.6213128E-03  (-0.1210116E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6147730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8283
  3.4442  1.4082  1.4082  0.4651  3.1676  0.7866  0.7866  0.8640  0.8640  0.9520
  0.9520  1.2776  1.2776  1.1403  1.1403  2.1434  2.1434  1.4601  1.7229  1.7229
  2.8318  2.0760  2.0760  1.8713  1.9154  1.9154  2.4648  2.4648  2.6165  2.5604
  2.5604  2.4304  2.4304  2.2473  2.4040

  free energy =  -0.664196295543E+02  energy without entropy=  -0.664319482546E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1624
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7665: real time    0.7667
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0255: real time    0.0255
    --------------------------------------------
      LOOP:  cpu time    1.0114: real time    1.0117

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.8127454E-04  (-0.7009228E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6147781 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7997
  3.3324  1.2270  1.2270  0.4521  0.6773  0.6773  3.1524  0.9067  0.9067  0.9593
  0.9593  1.2965  1.2965  1.0840  1.2884  1.2884  2.0962  2.0962  1.4484  1.6702
  1.6702  2.8381  1.9918  1.9918  1.8153  2.1344  2.1344  2.4707  2.4707  2.5706
  2.5706  2.5694  2.5694  2.1619  2.3942  2.3942

  free energy =  -0.664197108289E+02  energy without entropy=  -0.664320297031E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1631: real time    0.1632
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7807: real time    0.7807
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0353: real time    0.0357
    --------------------------------------------
      LOOP:  cpu time    1.0376: real time    1.0381

 eigenvalue-minimisations  :   242
 total energy-change (2. order) :-0.2063017E-05  (-0.2418036E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6147736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7893
  3.2653  3.2653  1.2384  1.2384  0.4534  0.7458  0.7458  0.6610  0.9451  0.9451
  0.9555  0.9555  1.2992  1.2992  1.0959  1.4037  1.5396  1.5396  1.9338  1.9338
  1.6860  1.6860  2.2084  2.2084  1.8136  2.7788  2.0870  2.0870  2.4963  2.4963
  2.1902  2.5451  2.5451  2.3234  2.5638  2.5638  2.4667

  free energy =  -0.664197128919E+02  energy without entropy=  -0.664320316058E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1704: real time    0.1707
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5497: real time    0.5497
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7221: real time    0.7224

 eigenvalue-minimisations  :   148
 total energy-change (2. order) : 0.8361499E-06  (-0.4399040E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6147736 magnetization 

  free energy =  -0.664197120558E+02  energy without entropy=  -0.664320305502E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1717: real time    0.1717
    STRESS:  cpu time    0.4441: real time    0.4441
    FORCOR:  cpu time    0.1630: real time    0.1631
    FORHAR:  cpu time    0.0446: real time    0.0446
    MIXING:  cpu time    0.0271: real time    0.0271
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52908

 E6    (eV) :    -0.3644
 E8    (eV) :    -0.1647
 % E8        : 31.13
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4751.16067  4786.10687 -5631.34180   132.33738    -3.68898     4.75515
  Hartree  4719.31328  4735.18821 -4575.63130    65.24188    -1.71118     2.39347
  E(xc)    -113.47672  -113.51418  -117.64670     0.49512    -0.00959     0.01105
  Local   -9819.14050 -9866.46573  9809.65845  -189.06155     5.25510    -6.96826
  n-local   -17.54216   -19.12600   -19.96888     1.23908     0.01866     0.00582
  augment    -2.24521    -2.24883    -2.16776    -0.04668     0.00002    -0.00042
  Kinetic   438.14949   447.70006   527.58016   -15.56600     0.09513    -0.25027
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.30937    -0.18093    -0.00131     0.04582    -0.00291     0.00184
  -------------------------------------------------------------------------------------
  Total     -34.70816   -23.15818    -0.13678    -5.31495    -0.04375    -0.05162
  in kB     -99.23930   -66.21503    -0.39110   -15.19677    -0.12510    -0.14758
  external pressure =      -55.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.32 kB
  total pressure  =    -54.96 kB
  Total+kin.   -98.949     -65.569      -0.373     -15.443      -0.098      -0.125


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.94879207 eV

  energy  without entropy=      -66.96111056  energy(sigma->0) =      -66.95187169
  enthalpy is  TOTEN    =       -66.94875709 eV   P V=        0.00003497

 d Force = 0.7671914E-02[ 0.218E-02, 0.132E-01]  d Energy = 0.7626197E-02 0.457E-04
 d Force = 0.1724649E+01[ 0.170E+01, 0.175E+01]  d Ewald  = 0.1724506E+01 0.142E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.948757  see above
  kinetic energy EKIN   =         0.164218
  kin. lattice  EKIN_LAT=         0.000000  (temperature  158.81 K)
  nose potential ES     =         1.745993
  nose kinetic   EPS    =         3.260084
  ---------------------------------------------------
  total energy   ETOTAL =       -61.778463 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.0362: real time    0.0363
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0381: real time    0.0381
     LOOP+:  cpu time    5.7886: real time    5.7901


--------------------------------------- Iteration    275(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1633: real time    0.1633
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6098: real time    0.6100
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0529: real time    0.0529
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8345: real time    0.8346

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2092659E-02  (-0.6173902E-01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6142877 magnetization 

  free energy =  -0.664218055513E+02  energy without entropy=  -0.664345437585E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1620: real time    0.1621
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7430: real time    0.7431
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0294: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time    0.9906: real time    0.9908

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.6069710E-03  (-0.1116854E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6140649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7852
  3.5971  3.3111  0.3383  0.4974  1.7657  1.7657  0.7537  0.7537  0.6810  0.7443
  0.7443  1.1436  1.1436  1.0054  1.2201  1.2201  2.4078  2.4078  1.3582  1.3582
  1.4198  1.4198  1.6246  1.6246  1.8480  1.8480  2.7730  2.4727  2.4727  2.5671
  2.5671  2.5596  2.5596  2.4594  2.3403  2.3403  2.1690  2.1690  2.1706

  free energy =  -0.664224125223E+02  energy without entropy=  -0.664351255571E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1557: real time    0.1557
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7449: real time    0.7450
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0556
    MIXING:  cpu time    0.0280: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    0.9862: real time    0.9864

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.8913514E-04  (-0.7249294E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6140709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7968
  3.1902  3.1902  0.4155  1.6809  1.6809  1.3272  1.3272  0.6885  0.6885  0.8853
  0.8853  0.9472  0.9472  0.8869  2.5743  2.5743  2.6264  2.6264  2.5145  2.5145
  2.5488  1.9803  1.9803  2.4211  2.2652  2.2652  2.2299  2.0351  2.0351  1.2159
  1.2159  1.5647  1.5647  1.7419  1.6525

  free energy =  -0.664225016575E+02  energy without entropy=  -0.664352148224E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1571
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7921: real time    0.7922
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0547
    MIXING:  cpu time    0.0256: real time    0.0256
    --------------------------------------------
      LOOP:  cpu time    1.0314: real time    1.0317

 eigenvalue-minimisations  :   244
 total energy-change (2. order) :-0.4094080E-05  (-0.2383314E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6140662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7787
  3.2093  3.2093  1.1899  1.1899  1.6905  1.6905  0.5084  0.5772  0.7347  0.7800
  0.7800  0.9724  0.9724  0.9805  1.1469  1.1469  1.2692  1.5888  1.5888  1.6980
  1.6980  1.9631  1.9631  2.5227  2.5227  2.6285  2.6285  2.5064  2.5064  2.2597
  2.2597  2.1838  2.1838  2.5468  2.2997  2.4376

  free energy =  -0.664225057515E+02  energy without entropy=  -0.664352190059E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5444: real time    0.5445
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7037: real time    0.7038

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.3909577E-06  (-0.3963844E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6140662 magnetization 

  free energy =  -0.664225061425E+02  energy without entropy=  -0.664352192950E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0528: real time    0.0528
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1648: real time    0.1648
    STRESS:  cpu time    0.4523: real time    0.4523
    FORCOR:  cpu time    0.1661: real time    0.1661
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0255: real time    0.0255
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52996

 E6    (eV) :    -0.3650
 E8    (eV) :    -0.1650
 % E8        : 31.13
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4753.15678  4782.62033 -5631.33017   132.92692    -3.69692     4.75842
  Hartree  4719.59100  4733.94313 -4576.03697    64.68472    -1.72088     2.41292
  E(xc)    -113.43975  -113.49425  -117.61816     0.50038    -0.00972     0.01114
  Local   -9821.16676 -9862.06150  9810.11366  -188.83971     5.27469    -7.00163
  n-local   -17.47650   -19.08414   -19.94853     1.22029     0.01848     0.00674
  augment    -2.24262    -2.24440    -2.16431    -0.04716     0.00001    -0.00036
  Kinetic   437.59580   447.77395   527.46691   -15.68579     0.10124    -0.24934
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.31967    -0.19199    -0.00132     0.04287    -0.00278     0.00187
  -------------------------------------------------------------------------------------
  Total     -34.91937   -23.35652    -0.13653    -5.19749    -0.03588    -0.06023
  in kB     -99.84323   -66.78214    -0.39039   -14.86091    -0.10259    -0.17222
  external pressure =      -55.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.31 kB
  total pressure  =    -55.36 kB
  Total+kin.   -99.569     -66.138      -0.375     -15.105      -0.070      -0.160


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.95246721 eV

  energy  without entropy=      -66.96518036  energy(sigma->0) =      -66.95564549
  enthalpy is  TOTEN    =       -66.95243223 eV   P V=        0.00003497

 d Force = 0.3703353E-02[-0.144E-02, 0.885E-02]  d Energy = 0.3675140E-02 0.282E-04
 d Force = 0.1478927E+01[ 0.145E+01, 0.150E+01]  d Ewald  = 0.1478802E+01 0.125E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1628: real time    0.1629


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.952432  see above
  kinetic energy EKIN   =         0.159124
  kin. lattice  EKIN_LAT=         0.000000  (temperature  153.88 K)
  nose potential ES     =         1.762849
  nose kinetic   EPS    =         3.252103
  ---------------------------------------------------
  total energy   ETOTAL =       -61.778356 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.0358: real time    0.0358
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0377: real time    0.0377
     LOOP+:  cpu time    5.7064: real time    5.7076


--------------------------------------- Iteration    276(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1697: real time    0.1698
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.6540: real time    0.6543
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0533: real time    0.0533
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.8858: real time    0.8861

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.9483464E-03  (-0.5717816E-01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6137008 magnetization 

  free energy =  -0.664215574051E+02  energy without entropy=  -0.664344688808E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7092: real time    0.7094
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0526: real time    0.0526
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.9512: real time    0.9514

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.5944586E-03  (-0.1008539E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6135114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7517
  3.2706  3.2706  0.4678  1.3793  1.3793  0.6323  0.6323  0.7430  0.7430  0.7330
  0.9286  0.9286  1.2037  1.2037  1.0621  1.1549  1.4880  1.4880  1.3119  1.9197
  1.9197  1.5934  1.5934  2.4642  2.4642  1.9700  1.9700  2.1181  2.1181  2.5105
  2.5105  2.6419  2.6419  2.6116  2.4466  2.4118  2.4118  2.2262

  free energy =  -0.664221518637E+02  energy without entropy=  -0.664350512004E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7678: real time    0.7678
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0530: real time    0.0530
    MIXING:  cpu time    0.0295: real time    0.0295
    --------------------------------------------
      LOOP:  cpu time    1.0096: real time    1.0097

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.7130555E-04  (-0.6387418E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6135138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7370
  3.2907  3.2907  1.5190  1.5190  0.4493  0.5832  0.5832  0.8777  0.8777  0.7297
  0.7297  1.0422  1.0422  1.1279  1.1279  1.1078  1.1078  1.3069  1.5327  1.5327
  2.0547  2.0547  1.5961  1.5961  1.8269  1.8269  2.0956  2.0956  2.4530  2.4530
  2.4974  2.4974  2.2114  2.6461  2.6461  2.3888  2.4398  2.4398  2.5466

  free energy =  -0.664222231693E+02  energy without entropy=  -0.664351227492E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7496: real time    0.7496
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.9904: real time    0.9904

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.3897877E-05  (-0.2041962E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6135089 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7529
  1.0932  1.0932  0.4844  1.0220  1.0220  0.6687  0.6687  1.1416  1.1416  0.9282
  1.0017  1.1396  1.1396  1.2581  2.9846  1.5911  1.5911  1.7995  1.7995  2.8451
  2.0766  2.0766  2.3940  2.3940  2.1783  2.1783  1.9388  2.6400  2.6400  2.2475
  2.2475  2.5310  2.5310  2.4330  2.4330

  free energy =  -0.664222270672E+02  energy without entropy=  -0.664351265861E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1605
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5565: real time    0.5566
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7191: real time    0.7191

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.6394112E-07  (-0.2819654E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6135089 magnetization 

  free energy =  -0.664222271311E+02  energy without entropy=  -0.664351266143E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0555: real time    0.0555
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1621: real time    0.1622
    STRESS:  cpu time    0.4383: real time    0.4383
    FORCOR:  cpu time    0.1656: real time    0.1656
    FORHAR:  cpu time    0.0445: real time    0.0445
    MIXING:  cpu time    0.0243: real time    0.0243
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53075

 E6    (eV) :    -0.3655
 E8    (eV) :    -0.1652
 % E8        : 31.13
    FORVDW:  cpu time    0.0057: real time    0.0057

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4755.24680  4779.31509 -5631.32397   133.34708    -3.69568     4.74348
  Hartree  4719.94582  4732.80555 -4576.37756    64.18941    -1.72291     2.41957
  E(xc)    -113.40867  -113.48032  -117.59565     0.50473    -0.00981     0.01119
  Local   -9823.35716 -9857.92113  9810.49090  -188.56506     5.27623    -7.00335
  n-local   -17.42260   -19.04863   -19.93371     1.20262     0.01822     0.00744
  augment    -2.24081    -2.24089    -2.16151    -0.04742     0.00002    -0.00030
  Kinetic   437.11278   447.87211   527.38323   -15.76506     0.10833    -0.24674
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.32794    -0.20240    -0.00132     0.04029    -0.00264     0.00189
  -------------------------------------------------------------------------------------
  Total     -35.06943   -23.51825    -0.13724    -5.09342    -0.02823    -0.06682
  in kB    -100.27227   -67.24457    -0.39241   -14.56336    -0.08073    -0.19106
  external pressure =      -55.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.30 kB
  total pressure  =    -55.67 kB
  Total+kin.  -100.011     -66.624      -0.379     -14.783      -0.043      -0.188


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.95298095 eV

  energy  without entropy=      -66.96588043  energy(sigma->0) =      -66.95620582
  enthalpy is  TOTEN    =       -66.95294597 eV   P V=        0.00003497

 d Force = 0.5328482E-03[-0.414E-02, 0.521E-02]  d Energy = 0.5137423E-03 0.191E-04
 d Force = 0.1209119E+01[ 0.119E+01, 0.123E+01]  d Ewald  = 0.1209023E+01 0.967E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1654: real time    0.1654


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.952946  see above
  kinetic energy EKIN   =         0.151263
  kin. lattice  EKIN_LAT=         0.000000  (temperature  146.28 K)
  nose potential ES     =         1.779684
  nose kinetic   EPS    =         3.243767
  ---------------------------------------------------
  total energy   ETOTAL =       -61.778232 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.0359: real time    0.0371
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0371: real time    0.0371
     LOOP+:  cpu time    5.7052: real time    5.7069


--------------------------------------- Iteration    277(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6131: real time    0.6131
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.8368: real time    0.8368

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2658072E-02  (-0.5196516E-01)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6132268 magnetization 

  free energy =  -0.664195689954E+02  energy without entropy=  -0.664325493879E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1604
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7376: real time    0.7376
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0267: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time    0.9816: real time    0.9816

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.5366341E-03  (-0.8710241E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6130952 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7521
  0.3610  1.0638  1.0638  0.6153  0.6153  0.5842  1.8066  1.8066  1.0676  1.0676
  0.8758  0.8758  2.9495  2.9495  1.1236  1.1236  1.3139  1.3139  2.2302  2.2302
  1.7161  1.7161  1.9930  1.9930  1.5855  2.3580  2.3580  1.9858  2.6440  2.6440
  2.2797  2.2797  2.4168  2.4168  2.3413  2.5022  2.5599

  free energy =  -0.664201056294E+02  energy without entropy=  -0.664330784466E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7385: real time    0.7385
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.9821: real time    0.9821

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.6184776E-04  (-0.5546511E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6130949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7313
  0.3510  0.9000  0.9000  0.7081  0.7081  0.6139  0.7159  0.8488  0.8488  1.2553
  1.2553  1.7610  1.7610  2.9834  2.9834  1.1354  1.1354  1.3274  1.3274  2.2287
  2.2287  1.7144  1.7144  2.0193  2.0193  1.5688  2.3692  2.3692  1.9508  2.6278
  2.6278  2.5672  2.5024  2.4156  2.4156  2.2952  2.2952  2.3392

  free energy =  -0.664201674772E+02  energy without entropy=  -0.664331409378E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1625: real time    0.1625
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7959: real time    0.7959
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0532: real time    0.0532
    MIXING:  cpu time    0.0340: real time    0.0340
    --------------------------------------------
      LOOP:  cpu time    1.0476: real time    1.0476

 eigenvalue-minimisations  :   246
 total energy-change (2. order) :-0.2447506E-05  (-0.2081522E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6130910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7199
  2.0663  2.0663  0.8636  0.8636  0.4467  0.4467  0.8330  0.8330  0.6124  0.6565
  0.8714  0.8714  1.2363  1.2363  2.9566  2.9566  1.0831  1.1727  1.4138  1.4138
  1.4823  1.7385  1.7385  2.4211  2.4211  1.8358  2.1570  2.1570  2.0222  2.0222
  2.6134  2.6134  2.5568  2.5568  2.4183  2.4183  2.3321  2.3321  2.3404

  free energy =  -0.664201699247E+02  energy without entropy=  -0.664331435071E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5247: real time    0.5249
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6850: real time    0.6852

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.9316855E-06  (-0.3805198E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6130910 magnetization 

  free energy =  -0.664201708564E+02  energy without entropy=  -0.664331443138E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0552: real time    0.0552
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1667: real time    0.1667
    STRESS:  cpu time    0.4445: real time    0.4446
    FORCOR:  cpu time    0.1624: real time    0.1624
    FORHAR:  cpu time    0.0431: real time    0.0431
    MIXING:  cpu time    0.0269: real time    0.0269
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53144

 E6    (eV) :    -0.3660
 E8    (eV) :    -0.1655
 % E8        : 31.14
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4757.38541  4776.24861 -5631.32375   133.60525    -3.68503     4.71215
  Hartree  4720.36678  4731.79383 -4576.64814    63.76621    -1.71739     2.41363
  E(xc)    -113.38331  -113.47183  -117.57888     0.50811    -0.00987     0.01118
  Local   -9825.66249 -9854.12171  9810.78887  -188.25482     5.25982    -6.97515
  n-local   -17.38114   -19.01917   -19.92359     1.18620     0.01792     0.00783
  augment    -2.23967    -2.23818    -2.15937    -0.04750     0.00004    -0.00024
  Kinetic   436.70674   447.98595   527.32713   -15.80589     0.11590    -0.24221
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.33418    -0.21188    -0.00133     0.03817    -0.00249     0.00190
  -------------------------------------------------------------------------------------
  Total     -35.15950   -23.65203    -0.13671    -5.00426    -0.02111    -0.07091
  in kB    -100.52981   -67.62707    -0.39089   -14.30844    -0.06035    -0.20275
  external pressure =      -56.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.28 kB
  total pressure  =    -55.90 kB
  Total+kin.  -100.276     -67.047      -0.379     -14.484      -0.019      -0.205


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.95160769 eV

  energy  without entropy=      -66.96458115  energy(sigma->0) =      -66.95485106
  enthalpy is  TOTEN    =       -66.95157272 eV   P V=        0.00003497

 d Force =-0.1361861E-02[-0.552E-02, 0.279E-02]  d Energy =-0.1373256E-02 0.114E-04
 d Force = 0.9277135E+00[ 0.912E+00, 0.943E+00]  d Ewald  = 0.9276478E+00 0.658E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1628: real time    0.1628


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.951573  see above
  kinetic energy EKIN   =         0.142007
  kin. lattice  EKIN_LAT=         0.000000  (temperature  137.33 K)
  nose potential ES     =         1.796497
  nose kinetic   EPS    =         3.234960
  ---------------------------------------------------
  total energy   ETOTAL =       -61.778109 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.0356: real time    0.0356
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0378: real time    0.0378
     LOOP+:  cpu time    5.6880: real time    5.6885


--------------------------------------- Iteration    278(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1675: real time    0.1675
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6292: real time    0.6292
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8603: real time    0.8604

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2866224E-02  (-0.4660605E-01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6128766 magnetization 

  free energy =  -0.664173037003E+02  energy without entropy=  -0.664303026119E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1629: real time    0.1629
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7529: real time    0.7529
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0269: real time    0.0269
    --------------------------------------------
      LOOP:  cpu time    1.0014: real time    1.0014

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.4741299E-03  (-0.7429058E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6127944 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6903
  0.8510  0.8510  0.4806  0.4806  0.5604  0.5604  1.6503  1.6503  0.7880  0.8741
  0.8741  1.3296  1.3296  1.1177  1.1177  2.8301  2.8301  1.4151  1.4151  2.7317
  2.7317  1.5833  1.5833  2.5525  2.5525  2.4904  2.4904  2.0114  2.0114  2.3624
  2.3624  2.1512  2.1512  2.0983  2.0983  1.8813

  free energy =  -0.664177778302E+02  energy without entropy=  -0.664307713473E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1600: real time    0.1600
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7373: real time    0.7374
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    0.9807: real time    0.9808

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.4613954E-04  (-0.4149703E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6127962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6746
  0.8398  0.8398  0.4332  0.4332  1.6956  1.6956  0.6093  0.6093  0.8003  0.8003
  0.8053  1.0923  1.0923  1.4208  1.4208  1.0089  1.3658  1.3658  2.8273  2.8273
  1.6185  1.6185  2.7428  2.7428  1.7114  2.0844  2.0844  2.5236  2.5236  2.4855
  2.4855  2.3861  2.3861  2.1824  2.1824  2.1104  2.1104

  free energy =  -0.664178239698E+02  energy without entropy=  -0.664308171370E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7987: real time    0.7988
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    1.0406: real time    1.0407

 eigenvalue-minimisations  :   242
 total energy-change (2. order) :-0.5955530E-05  (-0.1886662E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6127958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6580
  0.8678  0.8678  0.4253  0.4253  0.5039  1.6195  1.6195  0.7207  0.7207  0.8605
  0.8605  0.7930  1.3610  1.3610  2.8068  2.8068  0.9597  1.2008  1.2008  1.5983
  1.5983  2.7539  2.7539  1.4895  1.4895  2.1729  2.1729  2.5100  2.5100  2.4892
  2.4892  2.3501  2.3501  2.1534  2.1534  2.1047  2.1047  1.7796

  free energy =  -0.664178299253E+02  energy without entropy=  -0.664308232943E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1602: real time    0.1602
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5127: real time    0.5130
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.7591: real time    0.7594

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.1458346E-05  (-0.3087275E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6127946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6769
  3.0479  0.8740  0.8740  0.4237  0.4237  2.0291  2.0291  0.5348  0.6239  0.7020
  1.1009  1.1009  0.8640  0.8640  0.9656  0.9656  1.5425  1.5425  1.4149  1.4149
  1.4325  1.4325  2.8307  2.8307  1.6571  1.6571  1.9653  1.9653  2.7164  2.5540
  2.5540  2.5374  2.5374  2.1398  2.1398  2.3897  2.2991  2.2991  2.1225

  free energy =  -0.664178313837E+02  energy without entropy=  -0.664308247801E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5163: real time    0.5164
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.7587: real time    0.7588

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.1357754E-05  (-0.1282367E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6127942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6847
  0.4380  1.4313  1.4313  1.0053  1.0053  0.5834  0.6335  0.8829  0.8829  0.7979
  0.9166  0.9166  1.2710  1.2710  1.4205  1.4205  1.3510  2.7590  2.7590  1.8922
  1.8922  1.6429  1.7706  2.4625  2.4625  2.5795  2.5795  2.5355  2.5355  2.4118
  2.4118  2.0151  2.2039  2.2039  2.1890

  free energy =  -0.664178327414E+02  energy without entropy=  -0.664308261961E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.5525: real time    0.5526
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7128: real time    0.7130

 eigenvalue-minimisations  :   148
 total energy-change (2. order) : 0.1184026E-07  (-0.5615110E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6127942 magnetization 

  free energy =  -0.664178327296E+02  energy without entropy=  -0.664308262597E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0837: real time    0.0838
    FORLOC:  cpu time    0.0133: real time    0.0133
    FORNL :  cpu time    0.1751: real time    0.1752
    STRESS:  cpu time    0.4424: real time    0.4426
    FORCOR:  cpu time    0.1628: real time    0.1628
    FORHAR:  cpu time    0.0440: real time    0.0440
    MIXING:  cpu time    0.0244: real time    0.0244
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53199

 E6    (eV) :    -0.3663
 E8    (eV) :    -0.1656
 % E8        : 31.14
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.52856  4773.46666 -5631.32983   133.71671    -3.66462     4.66564
  Hartree  4720.83680  4730.91850 -4576.84289    63.42873    -1.70476     2.39554
  E(xc)    -113.36368  -113.46843  -117.56754     0.51052    -0.00988     0.01113
  Local   -9828.02718 -9850.72100  9811.00422  -187.93676     5.22577    -6.91848
  n-local   -17.35225   -18.99519   -19.91666     1.17137     0.01758     0.00787
  augment    -2.23902    -2.23616    -2.15782    -0.04740     0.00005    -0.00019
  Kinetic   436.38036   448.10674   527.29193   -15.81149     0.12361    -0.23577
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.33840    -0.22019    -0.00133     0.03655    -0.00234     0.00191
  -------------------------------------------------------------------------------------
  Total     -35.19246   -23.76672    -0.13756    -4.93178    -0.01460    -0.07235
  in kB    -100.62404   -67.95500    -0.39333   -14.10120    -0.04174    -0.20686
  external pressure =      -56.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.26 kB
  total pressure  =    -56.06 kB
  Total+kin.  -100.371     -67.429      -0.383     -14.220       0.002      -0.211


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.94982504 eV

  energy  without entropy=      -66.96281857  energy(sigma->0) =      -66.95307342
  enthalpy is  TOTEN    =       -66.94979006 eV   P V=        0.00003497

 d Force =-0.1779359E-02[-0.542E-02, 0.186E-02]  d Energy =-0.1782655E-02 0.330E-05
 d Force = 0.6448992E+00[ 0.634E+00, 0.656E+00]  d Ewald  = 0.6448614E+00 0.379E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1609


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.949790  see above
  kinetic energy EKIN   =         0.132852
  kin. lattice  EKIN_LAT=         0.000000  (temperature  128.47 K)
  nose potential ES     =         1.813286
  nose kinetic   EPS    =         3.225650
  ---------------------------------------------------
  total energy   ETOTAL =       -61.778002 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.0359: real time    0.0359
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0383: real time    0.0383
     LOOP+:  cpu time    7.3020: real time    7.3033


--------------------------------------- Iteration    279(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1600: real time    0.1600
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6593: real time    0.6598
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.1471: real time    0.1478
    MIXING:  cpu time    0.0101: real time    0.0101
    --------------------------------------------
      LOOP:  cpu time    0.9788: real time    0.9800

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1617366E-02  (-0.4186750E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6126310 magnetization 

  free energy =  -0.664162153753E+02  energy without entropy=  -0.664292028868E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2304: real time    0.2304
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.7288: real time    0.7288
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0267: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time    1.0446: real time    1.0447

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.4131995E-03  (-0.6239032E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6126055 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6652
  0.2706  0.3758  1.4913  1.4913  0.7087  0.7087  0.6625  0.6625  0.8249  0.8249
  0.9665  0.9665  1.0461  1.0461  1.4339  1.4339  1.4782  1.4782  2.8379  2.8379
  1.6758  1.6758  2.3223  2.3223  2.5552  2.5552  2.5145  2.5145  2.5387  2.5387
  2.5011  1.7481  1.9375  2.1248  2.1248  2.2338  2.1818

  free energy =  -0.664166285749E+02  energy without entropy=  -0.664296105202E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1734: real time    0.1734
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6990: real time    0.6992
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.9569: real time    0.9571

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.3317620E-04  (-0.3537591E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6126031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6623
  0.2885  0.8021  0.8021  1.5040  1.5040  0.6185  0.6185  1.1675  1.1675  0.7172
  0.8265  0.8265  0.8151  0.8151  3.1286  1.1539  1.1539  1.3042  1.5489  1.5489
  1.5984  1.5984  2.3551  2.3551  2.6949  2.6949  1.8107  2.1666  2.1666  2.5350
  2.5350  2.5005  2.5005  2.5266  2.4131  1.9868  2.1423  2.2775

  free energy =  -0.664166617511E+02  energy without entropy=  -0.664296435657E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1534: real time    0.1535
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8021: real time    0.8048
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    1.0408: real time    1.0436

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1870653E-05  (-0.1487975E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6126029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6422
  3.1824  0.3042  1.4126  1.4126  0.5204  0.7471  0.7471  1.1149  1.1149  1.0218
  1.0218  0.6879  0.6879  0.8615  0.8615  0.8477  2.7351  2.7351  1.2554  1.2554
  1.1779  1.5296  1.5296  1.5763  1.5763  2.3381  2.3381  2.5261  2.5261  2.5253
  2.5151  2.5151  2.1274  2.1274  2.3312  2.3312  1.8095  2.1297  1.9876

  free energy =  -0.664166636217E+02  energy without entropy=  -0.664296453233E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1538: real time    0.1539
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5183: real time    0.5185
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0293: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    0.7581: real time    0.7585

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.2099793E-05  (-0.1920211E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6126033 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6726
  3.1168  1.6015  1.6015  2.5492  2.5492  2.6364  2.6364  2.5446  2.5011  2.5011
  2.3431  2.3431  0.3694  1.9977  1.9977  2.1966  2.0949  1.9336  1.9336  0.6742
  0.6742  1.1256  1.1256  0.6443  0.9671  0.9671  0.8215  0.8955  0.8955  1.1494
  1.1494  1.7002  1.5313  1.5313  1.2396

  free energy =  -0.664166657215E+02  energy without entropy=  -0.664296475136E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1741: real time    0.1741
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5206: real time    0.5207
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0255: real time    0.0255
    --------------------------------------------
      LOOP:  cpu time    0.7763: real time    0.7763

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.2367577E-05  (-0.1171868E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6126038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6779
  3.2485  2.9664  1.5862  1.5862  2.5489  2.5489  2.5904  2.2992  2.2992  2.4785
  2.4785  2.4057  2.4057  2.2865  2.2865  0.3890  1.8756  1.8756  1.1977  1.1977
  0.5810  0.7860  0.7860  0.7099  0.8054  0.8054  0.9498  0.9498  1.2819  1.2819
  1.2082  1.2082  1.1218  1.9061  1.7355  1.7355

  free energy =  -0.664166680891E+02  energy without entropy=  -0.664296499182E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1558: real time    0.1559
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.4912: real time    0.4912
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0536: real time    0.0536
    MIXING:  cpu time    0.0268: real time    0.0268
    --------------------------------------------
      LOOP:  cpu time    0.7294: real time    0.7295

 eigenvalue-minimisations  :   124
 total energy-change (2. order) :-0.1039701E-05  (-0.4992164E-08)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6126042 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6958
  3.0413  3.0413  2.9786  0.3928  1.5343  1.5343  0.5792  0.7477  0.7477  0.7113
  0.7784  0.7784  1.8947  1.8947  1.1174  1.1174  0.9219  1.1135  1.1135  1.2761
  1.2761  1.2329  1.5364  1.5364  2.5951  2.5951  2.2545  2.2545  2.5921  2.4615
  2.4615  2.4591  2.3102  2.3102  1.7122  1.9217  1.9217

  free energy =  -0.664166691288E+02  energy without entropy=  -0.664296509140E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1577: real time    0.1577
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5392: real time    0.5393
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6988: real time    0.6990

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.6599553E-06  (-0.2307067E-08)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6126042 magnetization 

  free energy =  -0.664166697887E+02  energy without entropy=  -0.664296515711E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0541: real time    0.0541
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1615: real time    0.1615
    STRESS:  cpu time    0.4386: real time    0.4387
    FORCOR:  cpu time    0.1636: real time    0.1637
    FORHAR:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0272: real time    0.0272
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53241

 E6    (eV) :    -0.3666
 E8    (eV) :    -0.1658
 % E8        : 31.14
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.63357  4771.00575 -5631.34224   133.70207    -3.63407     4.60448
  Hartree  4721.34209  4730.19321 -4576.96271    63.18635    -1.68534     2.36542
  E(xc)    -113.34929  -113.46927  -117.56104     0.51199    -0.00985     0.01103
  Local   -9830.39996 -9847.77294  9811.14140  -187.63709     5.17431    -6.83394
  n-local   -17.33598   -18.97604   -19.91226     1.15812     0.01719     0.00754
  augment    -2.23875    -2.23476    -2.15683    -0.04717     0.00007    -0.00013
  Kinetic   436.13541   448.22490   527.27541   -15.78411     0.13103    -0.22737
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.34059    -0.22714    -0.00133     0.03547    -0.00219     0.00191
  -------------------------------------------------------------------------------------
  Total     -35.17116   -23.87394    -0.13724    -4.87437    -0.00885    -0.07107
  in kB    -100.56315   -68.26156    -0.39240   -13.93704    -0.02531    -0.20321
  external pressure =      -56.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.25 kB
  total pressure  =    -56.16 kB
  Total+kin.  -100.301     -67.794      -0.382     -13.992       0.018      -0.205


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.94907628 eV

  energy  without entropy=      -66.96205806  energy(sigma->0) =      -66.95232173
  enthalpy is  TOTEN    =       -66.94904131 eV   P V=        0.00003497

 d Force =-0.7468665E-03[-0.393E-02, 0.243E-02]  d Energy =-0.7487548E-03 0.189E-05
 d Force = 0.3683302E+00[ 0.362E+00, 0.375E+00]  d Ewald  = 0.3683125E+00 0.177E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1547: real time    0.1547


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.949041  see above
  kinetic energy EKIN   =         0.125192
  kin. lattice  EKIN_LAT=         0.000000  (temperature  121.07 K)
  nose potential ES     =         1.830051
  nose kinetic   EPS    =         3.215885
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777913 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.0363: real time    0.0363
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    8.1345: real time    8.1396


--------------------------------------- Iteration    280(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1550: real time    0.1551
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6370: real time    0.6387
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0549
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.8555: real time    0.8576

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.8828471E-03  (-0.3833203E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6124815 magnetization 

  free energy =  -0.664175519759E+02  energy without entropy=  -0.664305004286E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1550: real time    0.1555
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.7171: real time    0.7185
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0524: real time    0.0524
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.9556: real time    0.9576

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.3560621E-03  (-0.5307124E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6125074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6739
  3.3368  3.0344  2.6531  2.6531  2.6954  2.3201  2.3201  2.5852  2.4895  2.4578
  2.4578  2.3731  2.2644  2.2644  1.6110  1.6110  1.9352  1.9352  1.9378  1.2065
  1.2065  1.6969  1.6969  1.6886  0.4424  0.4424  0.7588  0.7588  0.8146  0.8146
  0.6469  1.0351  1.0351  0.7833  1.1632  1.0721  1.0721  1.0067  1.0067

  free energy =  -0.664179080379E+02  energy without entropy=  -0.664308499333E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1526: real time    0.1526
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6619: real time    0.6622
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0302: real time    0.0302
    --------------------------------------------
      LOOP:  cpu time    0.9006: real time    0.9010

 eigenvalue-minimisations  :   196
 total energy-change (2. order) :-0.3381044E-04  (-0.2976949E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6125078 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6753
  3.2246  2.8443  2.7563  2.7563  1.9829  1.9829  2.6030  2.6030  2.5733  2.4318
  2.3268  2.2121  2.2121  2.2337  2.2337  1.9221  1.9221  0.3993  0.5759  0.5759
  0.9064  0.9064  1.0279  1.0279  1.6765  0.6224  1.4170  1.4170  0.9216  0.9474
  0.9474  1.0512  1.0512  1.1719  1.1719

  free energy =  -0.664179418484E+02  energy without entropy=  -0.664308831558E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1571
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.9604: real time    0.9611
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0529: real time    0.0529
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    1.1976: real time    1.1983

 eigenvalue-minimisations  :   288
 total energy-change (2. order) :-0.2608193E-05  (-0.1465340E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6125092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6565
  3.3314  2.9172  2.0791  2.0791  2.6908  2.6908  2.6080  2.6080  2.3628  2.3628
  2.5513  2.4460  2.3320  2.1400  2.1400  0.8614  0.8614  0.3493  0.5184  0.5184
  0.9597  0.9597  0.7419  0.7419  0.8987  0.9499  0.9499  1.1235  1.1235  1.3106
  1.3106  1.4332  1.4332  1.7918  1.7918  1.6659

  free energy =  -0.664179444566E+02  energy without entropy=  -0.664308858443E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1536: real time    0.1536
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5083: real time    0.5085
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6640: real time    0.6641

 eigenvalue-minimisations  :   130
 total energy-change (2. order) : 0.2717434E-06  (-0.1315851E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6125092 magnetization 

  free energy =  -0.664179441848E+02  energy without entropy=  -0.664308856397E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0532: real time    0.0532
    FORLOC:  cpu time    0.0137: real time    0.0137
    FORNL :  cpu time    0.1886: real time    0.1887
    STRESS:  cpu time    0.4624: real time    0.4624
    FORCOR:  cpu time    0.1608: real time    0.1608
    FORHAR:  cpu time    0.0428: real time    0.0428
    MIXING:  cpu time    0.0259: real time    0.0259
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53267

 E6    (eV) :    -0.3668
 E8    (eV) :    -0.1659
 % E8        : 31.14
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4763.65888  4768.89559 -5631.36075   133.58445    -3.59305     4.52854
  Hartree  4721.86511  4729.62566 -4577.00765    63.04700    -1.65953     2.32342
  E(xc)    -113.33980  -113.47375  -117.55888     0.51256    -0.00978     0.01087
  Local   -9832.72549 -9845.31727  9811.20292  -187.38310     5.10575    -6.72149
  n-local   -17.33224   -18.96119   -19.90966     1.14663     0.01675     0.00683
  augment    -2.23877    -2.23378    -2.15633    -0.04681     0.00010    -0.00007
  Kinetic   435.97254   448.33198   527.27344   -15.72711     0.13784    -0.21719
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.34074    -0.23258    -0.00133     0.03497    -0.00205     0.00191
  -------------------------------------------------------------------------------------
  Total     -35.09817   -23.98299    -0.13587    -4.83142    -0.00397    -0.06718
  in kB    -100.35446   -68.57338    -0.38849   -13.81424    -0.01135    -0.19209
  external pressure =      -56.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.23 kB
  total pressure  =    -56.20 kB
  Total+kin.  -100.073     -68.163      -0.377     -13.806       0.031      -0.188


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.95061399 eV

  energy  without entropy=      -66.96355544  energy(sigma->0) =      -66.95384935
  enthalpy is  TOTEN    =       -66.95057901 eV   P V=        0.00003497

 d Force = 0.1538850E-02[-0.126E-02, 0.434E-02]  d Energy = 0.1537706E-02 0.114E-05
 d Force = 0.1033660E+00[ 0.999E-01, 0.107E+00]  d Ewald  = 0.1033591E+00 0.695E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1597: real time    0.1598


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0005: real time    0.0005

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.950579  see above
  kinetic energy EKIN   =         0.120156
  kin. lattice  EKIN_LAT=         0.000000  (temperature  116.20 K)
  nose potential ES     =         1.846790
  nose kinetic   EPS    =         3.205781
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777852 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     2.882 mean value of <T> :   143.160
 mean temperature <T/S>/<1/S>  :   143.535

    WAVPRE:  cpu time    0.0462: real time    0.0463
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0378: real time    0.0378
     LOOP+:  cpu time    5.7728: real time    5.7783


--------------------------------------- Iteration    281(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6206: real time    0.6206
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.8458: real time    0.8458

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.4282226E-02  (-0.3638227E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6124217 magnetization 

  free energy =  -0.664222266829E+02  energy without entropy=  -0.664351022653E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1638: real time    0.1638
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7298: real time    0.7298
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0271: real time    0.0271
    --------------------------------------------
      LOOP:  cpu time    0.9770: real time    0.9770

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.3186208E-03  (-0.4761274E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6124802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6246
  3.4020  2.9066  2.7020  2.7020  2.5622  2.5622  2.3901  2.3901  2.5325  2.4778
  1.9761  1.9761  2.3245  2.1276  2.1276  0.8105  0.8105  0.3719  1.8243  1.7285
  1.7285  1.3996  1.3996  1.1546  1.1546  0.5516  0.5516  0.6425  0.6425  1.3320
  1.3320  1.4286  0.8635  0.8635  0.8997  0.9742  0.9742  1.1373

  free energy =  -0.664225453037E+02  energy without entropy=  -0.664354118150E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1652: real time    0.1652
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7227: real time    0.7227
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0295: real time    0.0295
    --------------------------------------------
      LOOP:  cpu time    0.9747: real time    0.9747

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.3161558E-04  (-0.2751593E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6124963 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6082
  3.4266  2.8485  2.7229  2.7229  2.5936  2.5936  2.4019  2.4019  2.5419  2.4856
  2.0058  2.0058  2.2814  2.2160  2.2160  0.7740  0.7740  0.3648  0.4306  0.4715
  0.8593  0.8593  1.4217  1.4217  1.8063  1.7235  1.7235  1.1299  1.1299  1.4467
  1.3648  1.3648  0.6693  0.8620  0.8620  1.1411  0.8750  0.8750  0.9061

  free energy =  -0.664225769193E+02  energy without entropy=  -0.664354435281E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1808: real time    0.1809
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7963: real time    0.7963
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0312: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time    1.0662: real time    1.0663

 eigenvalue-minimisations  :   250
 total energy-change (2. order) :-0.3570918E-05  (-0.1307409E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6124965 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5916
  3.3651  0.9749  0.9749  2.6992  2.6992  2.1660  2.1660  2.6670  2.5425  2.4223
  2.4223  2.2057  2.2057  2.1029  2.1029  1.8489  1.8489  1.4323  1.4323  1.6267
  1.6267  1.6354  0.9194  0.9194  0.4758  0.4758  0.4181  0.6154  0.6154  0.9635
  0.9635  0.8160  1.1318  1.1318  1.0906

  free energy =  -0.664225804902E+02  energy without entropy=  -0.664354470574E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1652: real time    0.1652
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5313: real time    0.5313
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6985: real time    0.6985

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.4080612E-06  (-0.1358918E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6124965 magnetization 

  free energy =  -0.664225808982E+02  energy without entropy=  -0.664354474442E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0541: real time    0.0541
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1625: real time    0.1625
    STRESS:  cpu time    0.4453: real time    0.4453
    FORCOR:  cpu time    0.1642: real time    0.1642
    FORHAR:  cpu time    0.0432: real time    0.0432
    MIXING:  cpu time    0.0243: real time    0.0243
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53278

 E6    (eV) :    -0.3669
 E8    (eV) :    -0.1659
 % E8        : 31.14
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4765.56407  4767.16103 -5631.38486   133.38734    -3.54120     4.43704
  Hartree  4722.38950  4729.22106 -4576.98010    63.01539    -1.62774     2.26962
  E(xc)    -113.33502  -113.48144  -117.56069     0.51230    -0.00965     0.01067
  Local   -9834.95022 -9843.38479  9811.19245  -187.19880     5.02039    -6.58050
  n-local   -17.34075   -18.95022   -19.90830     1.13699     0.01625     0.00577
  augment    -2.23906    -2.23308    -2.15629    -0.04640     0.00013    -0.00003
  Kinetic   435.89161   448.42067   527.28236   -15.64409     0.14370    -0.20543
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.33879    -0.23643    -0.00134     0.03505    -0.00191     0.00191
  -------------------------------------------------------------------------------------
  Total     -34.97631   -24.10084    -0.13442    -4.80222    -0.00003    -0.06095
  in kB    -100.00602   -68.91034    -0.38433   -13.73075    -0.00008    -0.17428
  external pressure =      -56.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.23 kB
  total pressure  =    -56.21 kB
  Total+kin.   -99.696     -68.549      -0.372     -13.665       0.040      -0.161


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.95535804 eV

  energy  without entropy=      -66.96822459  energy(sigma->0) =      -66.95857468
  enthalpy is  TOTEN    =       -66.95532307 eV   P V=        0.00003497

 d Force = 0.4744863E-02[ 0.221E-02, 0.728E-02]  d Energy = 0.4744053E-02 0.810E-06
 d Force =-0.1465023E+00[-0.148E+00,-0.145E+00]  d Ewald  =-0.1465071E+00 0.474E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1614


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.955323  see above
  kinetic energy EKIN   =         0.118494
  kin. lattice  EKIN_LAT=         0.000000  (temperature  114.59 K)
  nose potential ES     =         1.863502
  nose kinetic   EPS    =         3.195507
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777821 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.0355: real time    0.0355
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0380: real time    0.0380
     LOOP+:  cpu time    5.7105: real time    5.7108


--------------------------------------- Iteration    282(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1622: real time    0.1622
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6246: real time    0.6246
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8510: real time    0.8510

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.8144264E-02  (-0.3621222E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6124423 magnetization 

  free energy =  -0.664307247543E+02  energy without entropy=  -0.664434842322E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1604
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7343: real time    0.7343
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.9785: real time    0.9786

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.3060577E-03  (-0.4666868E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6125295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6035
  3.3937  2.7202  2.7202  2.5266  2.5266  2.1916  2.1916  2.5188  2.4536  2.4536
  2.4333  2.1886  2.1028  2.1028  1.8262  1.8262  1.9009  0.8364  0.8364  1.5589
  1.5589  1.2751  1.2751  0.4142  0.8158  0.8158  0.5522  0.5522  1.3313  1.1769
  1.1769  1.1710  0.8899  0.8899  0.7842  0.6370  0.7025

  free energy =  -0.664310308120E+02  energy without entropy=  -0.664437788076E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1586
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6952: real time    0.6952
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.9389: real time    0.9389

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.3792180E-04  (-0.2539792E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6125580 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5849
  3.3932  0.8329  0.8329  2.5106  2.5106  2.7148  2.7148  2.2896  2.2896  2.4980
  2.4813  2.4813  2.4247  2.1918  2.0769  2.0769  1.8333  1.8333  1.9326  0.3443
  1.4939  1.4939  1.3069  1.3069  0.6368  0.6368  0.9281  0.9281  0.5414  0.5414
  0.8180  0.8180  1.3468  1.3468  1.1235  1.1235  0.8700  0.7029

  free energy =  -0.664310687338E+02  energy without entropy=  -0.664438162610E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1622: real time    0.1622
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.7807: real time    0.7807
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0295: real time    0.0295
    --------------------------------------------
      LOOP:  cpu time    1.0303: real time    1.0303

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.2652257E-05  (-0.1145357E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6125577 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5761
  3.3952  0.8853  0.8853  2.5565  2.5565  2.7084  2.7084  2.2098  2.2098  1.8859
  1.8859  2.4667  2.4667  2.5097  2.3979  2.1866  2.1465  2.1465  0.7012  0.7012
  1.9136  0.4910  0.4910  0.4557  0.5548  1.0822  1.0822  0.7793  0.7793  0.7887
  0.7887  1.6523  1.4579  1.4579  1.4018  1.2162  1.2162  1.1241  1.1241

  free energy =  -0.664310713860E+02  energy without entropy=  -0.664438190679E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1628: real time    0.1628
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5435: real time    0.5436
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7084: real time    0.7085

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2680486E-06  (-0.2267992E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6125577 magnetization 

  free energy =  -0.664310716541E+02  energy without entropy=  -0.664438199222E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0554: real time    0.0554
    FORLOC:  cpu time    0.0121: real time    0.0121
    FORNL :  cpu time    0.1620: real time    0.1620
    STRESS:  cpu time    0.4443: real time    0.4443
    FORCOR:  cpu time    0.1678: real time    0.1678
    FORHAR:  cpu time    0.0436: real time    0.0436
    MIXING:  cpu time    0.0272: real time    0.0272
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53273

 E6    (eV) :    -0.3669
 E8    (eV) :    -0.1659
 % E8        : 31.14
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4767.30995  4765.82333 -5631.41384   133.13294    -3.47811     4.32870
  Hartree  4722.89917  4728.98205 -4576.88319    63.09371    -1.59033     2.20407
  E(xc)    -113.33481  -113.49198  -117.56622     0.51130    -0.00948     0.01041
  Local   -9837.02124 -9841.99929  9811.11327  -187.10412     4.91844    -6.40992
  n-local   -17.36105   -18.94261   -19.90782     1.12927     0.01569     0.00443
  augment    -2.23957    -2.23264    -2.15667    -0.04594     0.00015    -0.00002
  Kinetic   435.89247   448.48428   527.29946   -15.53872     0.14840    -0.19237
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.33469    -0.23868    -0.00134     0.03571    -0.00179     0.00190
  -------------------------------------------------------------------------------------
  Total     -34.80742   -24.23319    -0.13399    -4.78584     0.00297    -0.05281
  in kB     -99.52314   -69.28875    -0.38312   -13.68392     0.00848    -0.15098
  external pressure =      -56.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.23 kB
  total pressure  =    -56.17 kB
  Total+kin.   -99.177     -68.965      -0.369     -13.571       0.046      -0.125


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.96379943 eV

  energy  without entropy=      -66.97654769  energy(sigma->0) =      -66.96698649
  enthalpy is  TOTEN    =       -66.96376445 eV   P V=        0.00003497

 d Force = 0.8435516E-02[ 0.605E-02, 0.108E-01]  d Energy = 0.8441385E-02-0.587E-05
 d Force =-0.3791931E+00[-0.380E+00,-0.379E+00]  d Ewald  =-0.3792012E+00 0.810E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1606


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.963764  see above
  kinetic energy EKIN   =         0.120493
  kin. lattice  EKIN_LAT=         0.000000  (temperature  116.52 K)
  nose potential ES     =         1.880187
  nose kinetic   EPS    =         3.185256
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777828 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.0357: real time    0.0357
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0376: real time    0.0376
     LOOP+:  cpu time    5.6611: real time    5.6612


--------------------------------------- Iteration    283(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1607
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6365: real time    0.6367
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8614: real time    0.8616

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1195676E-01  (-0.3781486E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6125357 magnetization 

  free energy =  -0.664430281471E+02  energy without entropy=  -0.664556200671E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1617: real time    0.1617
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7336: real time    0.7337
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.9769: real time    0.9770

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.3199767E-03  (-0.4947939E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6126466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5984
  3.1721  2.2342  2.2342  2.7379  2.7379  2.5707  2.4691  2.4691  2.4655  2.2900
  2.2900  2.3325  2.1916  2.1916  0.5302  0.5302  0.3450  0.6577  0.6577  0.9029
  0.9029  1.8827  1.7230  1.7230  1.4957  1.4957  1.4170  1.4170  0.6462  0.7129
  1.1111  1.1111  1.1734  0.9068  0.9068  0.9055

  free energy =  -0.664433481238E+02  energy without entropy=  -0.664559263595E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1570
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7079: real time    0.7079
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    0.9495: real time    0.9495

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.3277336E-04  (-0.2613230E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6126901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5868
  3.1594  2.2822  2.2822  2.7451  2.7451  2.5709  2.4946  2.4946  2.4727  2.3580
  2.3143  2.3143  2.2007  2.2007  0.5782  0.5782  1.8610  1.8610  1.7599  1.7599
  0.9030  0.9030  0.4060  0.5605  0.5605  0.5497  0.9838  0.9838  0.8314  0.8314
  1.4368  1.4368  0.8764  1.0759  1.0759  1.1512  1.1114

  free energy =  -0.664433808972E+02  energy without entropy=  -0.664559578928E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1545: real time    0.1545
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7935: real time    0.7935
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    1.0335: real time    1.0335

 eigenvalue-minimisations  :   246
 total energy-change (2. order) :-0.2640385E-05  (-0.1228182E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6126921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5785
  3.2358  2.3907  2.3907  0.6388  0.6388  2.7367  2.7367  2.5800  2.5300  2.5300
  2.3421  2.3421  2.2428  2.2428  2.4036  2.2599  0.2896  0.9452  0.9452  1.7671
  1.7671  1.8485  1.8485  0.5341  0.5341  0.5054  1.1226  1.1226  0.7168  0.8410
  0.8410  1.4981  0.8597  1.3621  1.0713  1.0713  1.1120  1.1393

  free energy =  -0.664433835376E+02  energy without entropy=  -0.664559605724E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1601
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5171: real time    0.5171
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6792: real time    0.6793

 eigenvalue-minimisations  :   130
 total energy-change (2. order) : 0.4753292E-06  (-0.1884920E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6126921 magnetization 

  free energy =  -0.664433830622E+02  energy without entropy=  -0.664559604517E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1655: real time    0.1655
    STRESS:  cpu time    0.4352: real time    0.4352
    FORCOR:  cpu time    0.1611: real time    0.1611
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0332: real time    0.0332
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53253

 E6    (eV) :    -0.3667
 E8    (eV) :    -0.1658
 % E8        : 31.14
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4768.85886  4764.90082 -5631.44672   132.84121    -3.40327     4.20184
  Hartree  4723.38077  4728.91238 -4576.72233    63.28143    -1.54764     2.12686
  E(xc)    -113.33886  -113.50488  -117.57511     0.50965    -0.00927     0.01010
  Local   -9838.88992 -9841.18047  9810.97076  -187.11471     4.79999    -6.20848
  n-local   -17.39284   -18.93832   -19.90857     1.12361     0.01505     0.00288
  augment    -2.24028    -2.23248    -2.15746    -0.04544     0.00017    -0.00001
  Kinetic   435.97578   448.51919   527.32508   -15.41557     0.15173    -0.17834
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.32842    -0.23936    -0.00134     0.03693    -0.00167     0.00190
  -------------------------------------------------------------------------------------
  Total     -34.59254   -24.38077    -0.13333    -4.78288     0.00507    -0.04326
  in kB     -98.90874   -69.71072    -0.38122   -13.67546     0.01450    -0.12369
  external pressure =      -56.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.24 kB
  total pressure  =    -56.10 kB
  Total+kin.   -98.521     -69.409      -0.365     -13.531       0.048      -0.084


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.97590833 eV

  energy  without entropy=      -66.98848572  energy(sigma->0) =      -66.97905268
  enthalpy is  TOTEN    =       -66.97587335 eV   P V=        0.00003497

 d Force = 0.1210610E-01[ 0.973E-02, 0.145E-01]  d Energy = 0.1210890E-01-0.280E-05
 d Force =-0.5935047E+00[-0.594E+00,-0.593E+00]  d Ewald  =-0.5935188E+00 0.141E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1626: real time    0.1626


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.975873  see above
  kinetic energy EKIN   =         0.125939
  kin. lattice  EKIN_LAT=         0.000000  (temperature  121.79 K)
  nose potential ES     =         1.896846
  nose kinetic   EPS    =         3.175225
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777863 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.0359: real time    0.0359
    FEWALD:  cpu time    0.0003: real time    0.0002
    ORTHCH:  cpu time    0.0384: real time    0.0384
     LOOP+:  cpu time    5.6521: real time    5.6525


--------------------------------------- Iteration    284(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1616
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6225: real time    0.6225
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0568: real time    0.0568
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.8498: real time    0.8498

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1518391E-01  (-0.4095522E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6127115 magnetization 

  free energy =  -0.664585674520E+02  energy without entropy=  -0.664709368184E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1617: real time    0.1617
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7205: real time    0.7205
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0517: real time    0.0517
    MIXING:  cpu time    0.0272: real time    0.0272
    --------------------------------------------
      LOOP:  cpu time    0.9631: real time    0.9631

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.3425884E-03  (-0.5590684E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6128473 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5966
  3.2923  2.2601  2.2601  2.6736  2.6736  2.5007  2.5007  2.5206  2.3433  2.3433
  2.1738  2.1738  2.3033  2.3033  0.7352  0.7352  1.7200  1.7200  0.5283  0.5283
  1.2029  1.2029  1.6023  1.4155  1.4155  1.4637  0.5804  0.5804  0.5401  0.8928
  0.8928  0.7794  1.0157  1.0157  0.9906

  free energy =  -0.664589100404E+02  energy without entropy=  -0.664712619744E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1633: real time    0.1633
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6904: real time    0.6904
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0528: real time    0.0528
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.9335: real time    0.9335

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.3818070E-04  (-0.2892160E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6128978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5860
  3.3193  2.6916  2.6916  2.3848  2.3848  2.5039  2.5039  2.5039  2.3930  2.3930
  2.1595  2.1595  2.2562  2.2562  0.7584  0.7584  0.5789  0.5789  1.5804  1.5804
  1.3187  1.3187  1.6997  1.4842  1.4842  1.4740  0.5840  0.5840  0.6115  0.6115
  0.7049  1.0313  1.0313  0.9612  0.8810  0.8810

  free energy =  -0.664589482211E+02  energy without entropy=  -0.664712981928E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1730: real time    0.1730
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8313: real time    0.8313
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0269: real time    0.0269
    --------------------------------------------
      LOOP:  cpu time    1.0881: real time    1.0882

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.4592301E-05  (-0.1312646E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6129008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5717
  3.3095  1.0530  1.0530  2.6925  2.6925  2.2121  2.2121  2.3149  2.3149  2.5025
  2.5025  2.5010  2.3741  2.3741  2.2562  2.2562  0.6311  0.6311  1.2815  1.2815
  1.6211  1.6211  1.6061  1.5088  1.5088  1.4906  0.3849  0.6014  0.6014  0.5391
  0.7635  0.7635  0.8704  0.8704  0.8702  1.0429  1.0429

  free energy =  -0.664589528134E+02  energy without entropy=  -0.664713031389E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1647: real time    0.1647
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5327: real time    0.5331
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0534: real time    0.0534
    MIXING:  cpu time    0.0293: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time    0.7820: real time    0.7827

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1918886E-05  (-0.2222667E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6129011 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5990
  3.3054  2.9275  2.4068  2.4068  2.6086  2.6086  2.5128  2.5128  2.4706  2.3750
  2.3750  2.2656  2.2656  2.0429  2.0429  1.8459  1.8459  0.6468  0.6468  0.6538
  0.6538  0.5290  0.5290  1.5976  1.5976  1.3071  1.3071  0.7365  0.7365  1.3056
  1.3056  1.0023  1.0023  0.8771  0.8771  0.7383  0.8374  1.0566

  free energy =  -0.664589547323E+02  energy without entropy=  -0.664713054100E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1612
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5391: real time    0.5392
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0529: real time    0.0529
    MIXING:  cpu time    0.0325: real time    0.0325
    --------------------------------------------
      LOOP:  cpu time    0.7876: real time    0.7878

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.3198327E-05  (-0.1287770E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6129009 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6137
  3.5467  3.1422  2.4307  2.4307  2.6134  2.6134  2.5796  2.5796  2.4652  2.4143
  2.4143  2.2766  2.2766  1.9354  1.9354  2.0423  2.0423  1.7651  1.5477  1.4576
  1.4576  0.4991  0.4991  1.1975  1.1975  0.8683  0.8683  0.5876  0.5876  0.5449
  0.5449  1.0102  1.0102  0.7805  0.9683  0.9683  0.8910  0.8910  1.0553

  free energy =  -0.664589579306E+02  energy without entropy=  -0.664713087228E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1562
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5200: real time    0.5200
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0528: real time    0.0528
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.7585: real time    0.7585

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2022868E-05  (-0.8530188E-08)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6129007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6331
  3.5124  3.0111  3.0111  0.4672  0.4672  2.3648  2.3648  2.5404  2.5404  2.5150
  2.4509  2.3488  2.3008  2.0552  2.0552  2.0126  2.0126  1.3390  1.3390  0.5305
  0.5305  0.6834  0.6834  0.8735  0.8735  0.8313  0.9443  0.9443  1.1505  1.1505
  1.4632  1.4632  1.4537  1.4537  1.4204

  free energy =  -0.664589599535E+02  energy without entropy=  -0.664713102183E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1570
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.4991: real time    0.4992
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0531: real time    0.0531
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    0.7403: real time    0.7403

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.1135550E-05  (-0.6067599E-08)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6129007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6346
  3.2944  3.2944  2.9547  2.4965  2.4965  2.5593  2.5593  2.4617  2.4032  2.3249
  2.3249  2.1440  2.1440  1.5459  1.5459  0.5338  0.5338  0.4748  0.4748  1.7438
  1.7438  0.7658  0.7658  0.7200  0.7200  1.0823  1.0823  0.8560  0.8560  1.0287
  1.6403  1.6403  1.3723  1.3723  1.4438  1.4438

  free energy =  -0.664589610890E+02  energy without entropy=  -0.664713111683E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1541: real time    0.1541
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5140: real time    0.5140
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6701: real time    0.6701

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.3371242E-06  (-0.3299187E-08)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6129007 magnetization 

  free energy =  -0.664589614261E+02  energy without entropy=  -0.664713114187E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0530: real time    0.0530
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1642: real time    0.1643
    STRESS:  cpu time    0.4461: real time    0.4461
    FORCOR:  cpu time    0.1620: real time    0.1620
    FORHAR:  cpu time    0.0419: real time    0.0419
    MIXING:  cpu time    0.0258: real time    0.0258
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53218

 E6    (eV) :    -0.3665
 E8    (eV) :    -0.1657
 % E8        : 31.13
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4770.17544  4764.40850 -5631.48240   132.52968    -3.31599     4.05468
  Hartree  4723.82286  4729.01063 -4576.50428    63.57372    -1.49997     2.03821
  E(xc)    -113.34706  -113.51990  -117.58720     0.50746    -0.00902     0.00973
  Local   -9840.51157 -9840.93686  9810.77013  -187.23967     4.66493    -5.97496
  n-local   -17.43545   -18.93738   -19.91087     1.12014     0.01431     0.00121
  augment    -2.24120    -2.23262    -2.15865    -0.04489     0.00018    -0.00001
  Kinetic   436.14081   448.52311   527.35943   -15.27945     0.15357    -0.16372
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.31995    -0.23857    -0.00134     0.03865    -0.00157     0.00189
  -------------------------------------------------------------------------------------
  Total     -34.33377   -24.54074    -0.13281    -4.79435     0.00644    -0.03298
  in kB     -98.16885   -70.16812    -0.37974   -13.70826     0.01842    -0.09430
  external pressure =      -56.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.25 kB
  total pressure  =    -55.99 kB
  Total+kin.   -97.739     -69.871      -0.361     -13.548       0.048      -0.041


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.99113895 eV

  energy  without entropy=      -67.00348895  energy(sigma->0) =      -66.99422645
  enthalpy is  TOTEN    =       -66.99110398 eV   P V=        0.00003497

 d Force = 0.1522033E-01[ 0.127E-01, 0.177E-01]  d Energy = 0.1523062E-01-0.103E-04
 d Force =-0.7885598E+00[-0.791E+00,-0.786E+00]  d Ewald  =-0.7885788E+00 0.190E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1549: real time    0.1549


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -66.991104  see above
  kinetic energy EKIN   =         0.134111
  kin. lattice  EKIN_LAT=         0.000000  (temperature  129.69 K)
  nose potential ES     =         1.913479
  nose kinetic   EPS    =         3.165584
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777931 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.0357: real time    0.0357
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0371: real time    0.0371
     LOOP+:  cpu time    8.7136: real time    8.7146


--------------------------------------- Iteration    285(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6119: real time    0.6119
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0536: real time    0.0536
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8318: real time    0.8318

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1731296E-01  (-0.4521485E-01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6129712 magnetization 

  free energy =  -0.664762740464E+02  energy without entropy=  -0.664883675535E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1553: real time    0.1553
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.7429: real time    0.7430
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.9803: real time    0.9803

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.4018437E-03  (-0.6542221E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6131355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6281
  3.2562  3.2562  2.8839  0.7496  0.7496  2.4269  2.4269  2.5661  2.5661  2.4000
  2.4000  2.4119  2.3940  2.2528  2.2528  2.1358  1.9039  1.9039  1.3720  1.3720
  0.3842  0.5143  0.5143  0.6853  0.6853  1.7365  1.5040  1.5040  1.0442  1.0442
  0.7039  0.9738  0.9738  0.8868  0.9170  1.4244  1.4244  1.2673

  free energy =  -0.664766758901E+02  energy without entropy=  -0.664887449724E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1518: real time    0.1518
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7978: real time    0.7982
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    1.0352: real time    1.0357

 eigenvalue-minimisations  :   234
 total energy-change (2. order) :-0.3787404E-04  (-0.3400519E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6131821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6146
  3.2566  3.2566  2.8693  0.7873  0.7873  2.5627  2.5627  2.4090  2.4090  2.4304
  2.4304  2.3941  2.3941  2.2561  2.2561  1.9997  1.9997  0.4635  0.4635  0.4250
  1.5435  1.5435  0.8019  0.8019  1.0164  1.0164  0.6971  0.8274  0.8274  1.3265
  1.3265  0.9334  1.0286  1.0286  1.9118  1.4226  1.4226  1.6375  1.4410

  free energy =  -0.664767137641E+02  energy without entropy=  -0.664887817145E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1556: real time    0.1556
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7857: real time    0.7857
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    1.0255: real time    1.0255

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.1514582E-05  (-0.1194831E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6131872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6284
  0.8069  0.8069  2.5279  2.5279  2.9082  2.9082  0.5035  0.5035  0.5925  0.5925
  0.8129  0.8129  1.2766  1.2766  0.8820  0.8820  1.0729  1.0729  1.6734  1.6734
  1.0427  2.0583  2.0583  1.3190  1.5492  1.9227  2.0208  2.0208  2.2445  2.2445
  2.4701  2.4701  2.4890  2.4890  2.4823

  free energy =  -0.664767152787E+02  energy without entropy=  -0.664887847376E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1572
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5339: real time    0.5339
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6930: real time    0.6930

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2959086E-06  (-0.2048486E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6131872 magnetization 

  free energy =  -0.664767155746E+02  energy without entropy=  -0.664887850621E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0537: real time    0.0537
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1617: real time    0.1617
    STRESS:  cpu time    0.4517: real time    0.4518
    FORCOR:  cpu time    0.1649: real time    0.1649
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0245: real time    0.0245
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53170

 E6    (eV) :    -0.3662
 E8    (eV) :    -0.1655
 % E8        : 31.13
    FORVDW:  cpu time    0.0055: real time    0.0055

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4771.22771  4764.35680 -5631.51966   132.21386    -3.21548     3.88551
  Hartree  4724.21658  4729.27436 -4576.23662    63.96500    -1.44746     1.93829
  E(xc)    -113.35936  -113.53686  -117.60227     0.50481    -0.00872     0.00931
  Local   -9841.84688 -9841.27081  9810.51732  -187.48538     4.51293    -5.70818
  n-local   -17.48823   -18.93993   -19.91535     1.11904     0.01347    -0.00046
  augment    -2.24243    -2.23317    -2.16022    -0.04431     0.00020    -0.00000
  Kinetic   436.38698   448.49589   527.40408   -15.13580     0.15380    -0.14892
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.30932    -0.23645    -0.00134     0.04082    -0.00148     0.00188
  -------------------------------------------------------------------------------------
  Total     -34.03261   -24.70781    -0.13170    -4.82196     0.00725    -0.02257
  in kB     -97.30775   -70.64581    -0.37657   -13.78718     0.02073    -0.06454
  external pressure =      -56.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.27 kB
  total pressure  =    -55.84 kB
  Total+kin.   -96.840     -70.337      -0.356     -13.627       0.047       0.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.00841236 eV

  energy  without entropy=      -67.02048184  energy(sigma->0) =      -67.01142973
  enthalpy is  TOTEN    =       -67.00837738 eV   P V=        0.00003497

 d Force = 0.1726362E-01[ 0.145E-01, 0.200E-01]  d Energy = 0.1727340E-01-0.979E-05
 d Force =-0.9633035E+00[-0.968E+00,-0.958E+00]  d Ewald  =-0.9633235E+00 0.199E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1534: real time    0.1534


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.008377  see above
  kinetic energy EKIN   =         0.143829
  kin. lattice  EKIN_LAT=         0.000000  (temperature  139.09 K)
  nose potential ES     =         1.930087
  nose kinetic   EPS    =         3.156449
  ---------------------------------------------------
  total energy   ETOTAL =       -61.778012 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.0356: real time    0.0356
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0370: real time    0.0370
     LOOP+:  cpu time    5.7112: real time    5.7117


--------------------------------------- Iteration    286(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1534: real time    0.1534
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6205: real time    0.6205
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8366: real time    0.8366

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1792878E-01  (-0.5000001E-01)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6133136 magnetization 

  free energy =  -0.664946440637E+02  energy without entropy=  -0.665064209552E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1546: real time    0.1546
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7299: real time    0.7300
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.9667: real time    0.9667

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.4539423E-03  (-0.7602060E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6134988 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6200
  0.7557  0.7557  2.9359  2.9359  2.5509  2.5509  0.3883  0.5192  0.5192  0.5873
  0.5873  0.9615  0.9615  0.9732  0.9732  1.3584  1.3584  0.9822  0.9822  0.9856
  1.9695  1.9695  1.4368  1.4368  1.4522  1.7507  1.7507  2.5944  2.5944  2.3573
  2.3573  2.4275  2.4275  2.4667  2.0494  2.0494  2.2275

  free energy =  -0.664950980060E+02  energy without entropy=  -0.665068449223E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1527: real time    0.1527
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7384: real time    0.7384
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.9769: real time    0.9770

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.4569801E-04  (-0.4211269E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6135430 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6156
  2.9918  2.9918  2.5579  2.5579  2.5466  2.5466  2.5146  2.5146  2.3751  2.3751
  1.9544  1.9544  2.3547  2.2589  2.1436  2.0081  1.7487  1.7487  1.7577  1.3287
  1.3287  1.3796  1.3796  0.6506  0.6506  0.8302  0.8302  0.9338  0.9338  0.5254
  0.5254  0.6025  0.6025  1.1299  1.1299  0.8020  0.9646  0.9646

  free energy =  -0.664951437040E+02  energy without entropy=  -0.665068900271E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1553: real time    0.1553
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7835: real time    0.7835
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    1.0253: real time    1.0253

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.3635756E-05  (-0.1657730E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6135519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6107
  3.0168  3.0168  2.6387  2.6387  0.6131  0.6131  1.0124  1.0124  0.5212  0.5212
  0.5495  1.1646  1.1646  0.6125  0.6789  0.8832  0.8832  0.9436  1.0029  1.0029
  1.2944  1.2944  1.3999  1.3999  1.9247  1.9247  1.9604  1.9604  1.8035  1.8035
  2.5509  2.5509  2.4233  2.4233  2.4835  2.4012  2.2743  2.2743  2.1802

  free energy =  -0.664951473398E+02  energy without entropy=  -0.665068935673E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1616
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5865: real time    0.5865
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0553
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.8333: real time    0.8333

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1042205E-05  (-0.2351190E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6135521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6545
  0.4534  0.5796  0.5796  0.7795  0.7795  0.9077  0.9077  0.7819  0.7819  0.8895
  0.8895  1.0913  1.0913  1.0134  1.7839  1.7839  2.9069  2.9069  1.4528  1.4528
  2.6383  2.6383  1.8526  1.8526  1.8274  2.1056  2.1056  2.5667  2.5667  2.2976
  2.2976  2.2196  2.3732  2.3732  2.3799

  free energy =  -0.664951483820E+02  energy without entropy=  -0.665068947025E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1544: real time    0.1544
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5385: real time    0.5385
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6948: real time    0.6948

 eigenvalue-minimisations  :   142
 total energy-change (2. order) : 0.7647645E-06  (-0.1962072E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6135521 magnetization 

  free energy =  -0.664951476172E+02  energy without entropy=  -0.665068932143E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0560: real time    0.0560
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1714: real time    0.1714
    STRESS:  cpu time    0.4409: real time    0.4409
    FORCOR:  cpu time    0.1625: real time    0.1625
    FORHAR:  cpu time    0.0421: real time    0.0421
    MIXING:  cpu time    0.0259: real time    0.0259
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53110

 E6    (eV) :    -0.3658
 E8    (eV) :    -0.1653
 % E8        : 31.13
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4771.98844  4764.74972 -5631.55723   131.90819    -3.10092     3.69298
  Hartree  4724.55487  4729.69399 -4575.92772    64.44262    -1.39023     1.82758
  E(xc)    -113.37578  -113.55564  -117.62031     0.50183    -0.00838     0.00884
  Local   -9842.86435 -9842.16793  9810.21743  -187.84933     4.34351    -5.40768
  n-local   -17.54967   -18.94589   -19.92233     1.12040     0.01249    -0.00203
  augment    -2.24399    -2.23422    -2.16217    -0.04370     0.00022    -0.00000
  Kinetic   436.71008   448.43909   527.45991   -14.98963     0.15245    -0.13432
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.29662    -0.23318    -0.00134     0.04336    -0.00140     0.00187
  -------------------------------------------------------------------------------------
  Total     -33.69466   -24.87170    -0.13139    -4.86627     0.00773    -0.01277
  in kB     -96.34148   -71.11440    -0.37569   -13.91387     0.02209    -0.03652
  external pressure =      -55.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.29 kB
  total pressure  =    -55.66 kB
  Total+kin.   -95.843     -70.780      -0.352     -13.768       0.046       0.040


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.02624688 eV

  energy  without entropy=      -67.03799247  energy(sigma->0) =      -67.02918328
  enthalpy is  TOTEN    =       -67.02621190 eV   P V=        0.00003497

 d Force = 0.1782168E-01[ 0.147E-01, 0.210E-01]  d Energy = 0.1783452E-01-0.128E-04
 d Force =-0.1116066E+01[-0.112E+01,-0.111E+01]  d Ewald  =-0.1116082E+01 0.163E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.026212  see above
  kinetic energy EKIN   =         0.153579
  kin. lattice  EKIN_LAT=         0.000000  (temperature  148.52 K)
  nose potential ES     =         1.946672
  nose kinetic   EPS    =         3.147862
  ---------------------------------------------------
  total energy   ETOTAL =       -61.778099 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.0364: real time    0.0364
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0493: real time    0.0493
     LOOP+:  cpu time    6.4972: real time    6.4973


--------------------------------------- Iteration    287(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1560: real time    0.1560
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6126: real time    0.6126
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0535: real time    0.0535
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    0.8309: real time    0.8309

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1679785E-01  (-0.5463061E-01)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6137340 magnetization 

  free energy =  -0.665119462320E+02  energy without entropy=  -0.665233791285E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1652: real time    0.1653
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7157: real time    0.7157
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0518: real time    0.0518
    MIXING:  cpu time    0.0268: real time    0.0268
    --------------------------------------------
      LOOP:  cpu time    0.9616: real time    0.9617

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.4969594E-03  (-0.8648740E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6139444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6321
  3.0213  3.0213  2.7090  2.7090  2.0193  2.0193  2.5173  2.5173  2.4254  2.4254
  2.4092  2.2225  2.2225  2.2484  1.9842  1.9842  1.7885  1.7885  1.7233  1.7233
  1.4661  1.4661  0.5901  0.5901  0.9952  0.9952  1.2103  1.2103  0.6277  0.6277
  0.5214  0.5214  0.9995  0.8481  0.8481  0.6112  0.7817

  free energy =  -0.665124431914E+02  energy without entropy=  -0.665238378524E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1534: real time    0.1534
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7716: real time    0.7717
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0521: real time    0.0521
    MIXING:  cpu time    0.0282: real time    0.0282
    --------------------------------------------
      LOOP:  cpu time    1.0073: real time    1.0074

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.6355967E-04  (-0.5388106E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6139866 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6156
  3.0722  3.0722  0.7092  0.7092  0.5443  0.5443  0.4997  0.6203  0.6203  1.0039
  1.0039  0.7843  0.7843  0.8302  0.8302  1.1961  1.1961  1.0071  2.6993  2.6993
  2.0074  2.0074  1.4569  1.4569  1.7894  1.7894  1.7258  1.7258  2.2254  2.2254
  2.5054  2.5054  2.4351  2.4351  1.8972  2.4227  2.1167  2.2371

  free energy =  -0.665125067511E+02  energy without entropy=  -0.665238974587E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8607: real time    0.8607
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0324: real time    0.0324
    --------------------------------------------
      LOOP:  cpu time    1.1082: real time    1.1083

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.3856365E-05  (-0.2576399E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6139969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6082
  3.0659  3.0659  2.6959  2.6959  2.4720  2.4720  2.4878  2.4878  2.4125  2.2341
  2.2341  2.0440  2.0440  2.2265  2.2265  2.0777  1.7165  1.7165  1.7839  1.7839
  0.7875  0.7875  1.1168  1.1168  1.4368  1.4368  1.2236  1.2236  0.5780  0.5780
  0.5070  0.5070  0.6484  0.6484  0.6477  0.8788  0.8788  0.8115  0.9657

  free energy =  -0.665125106074E+02  energy without entropy=  -0.665239025209E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5408: real time    0.5408
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7023: real time    0.7023

 eigenvalue-minimisations  :   142
 total energy-change (2. order) : 0.7760946E-07  (-0.2508290E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6139969 magnetization 

  free energy =  -0.665125105298E+02  energy without entropy=  -0.665239034521E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1632: real time    0.1632
    STRESS:  cpu time    0.4477: real time    0.4477
    FORCOR:  cpu time    0.1621: real time    0.1621
    FORHAR:  cpu time    0.0427: real time    0.0427
    MIXING:  cpu time    0.0272: real time    0.0272
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53041

 E6    (eV) :    -0.3653
 E8    (eV) :    -0.1651
 % E8        : 31.13
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4772.43707  4765.58197 -5631.59386   131.62713    -2.97158     3.47631
  Hartree  4724.83173  4730.26441 -4575.58768    64.99522    -1.32828     1.70651
  E(xc)    -113.39603  -113.57598  -117.64101     0.49866    -0.00800     0.00832
  Local   -9843.53751 -9843.61297  9809.87891  -188.32963     4.15620    -5.07351
  n-local   -17.61866   -18.95501   -19.93242     1.12421     0.01137    -0.00340
  augment    -2.24592    -2.23589    -2.16449    -0.04305     0.00024    -0.00000
  Kinetic   437.10785   448.35414   527.52990   -14.84636     0.14945    -0.12025
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.28207    -0.22899    -0.00133     0.04617    -0.00134     0.00184
  -------------------------------------------------------------------------------------
  Total     -33.32118   -25.02596    -0.12963    -4.92764     0.00805    -0.00417
  in kB     -95.27361   -71.55548    -0.37065   -14.08935     0.02301    -0.01192
  external pressure =      -55.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.30 kB
  total pressure  =    -55.43 kB
  Total+kin.   -94.759     -71.187      -0.345     -13.967       0.045       0.073


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.04291651 eV

  energy  without entropy=      -67.05430943  energy(sigma->0) =      -67.04576474
  enthalpy is  TOTEN    =       -67.04288153 eV   P V=        0.00003497

 d Force = 0.1665540E-01[ 0.131E-01, 0.202E-01]  d Energy = 0.1666963E-01-0.142E-04
 d Force =-0.1244230E+01[-0.126E+01,-0.123E+01]  d Ewald  =-0.1244238E+01 0.799E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1583


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.042882  see above
  kinetic energy EKIN   =         0.161693
  kin. lattice  EKIN_LAT=         0.000000  (temperature  156.36 K)
  nose potential ES     =         1.963235
  nose kinetic   EPS    =         3.139781
  ---------------------------------------------------
  total energy   ETOTAL =       -61.778173 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    5.7634: real time    5.7637


--------------------------------------- Iteration    288(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6352: real time    0.6352
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8572: real time    0.8572

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1392554E-01  (-0.5838605E-01)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6142344 magnetization 

  free energy =  -0.665264361519E+02  energy without entropy=  -0.665375156724E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1600: real time    0.1600
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7371: real time    0.7372
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0642: real time    0.0642
    MIXING:  cpu time    0.0288: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.9921: real time    0.9922

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.5337742E-03  (-0.9623090E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6144763 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5914
  0.6497  0.6497  0.4544  0.4544  0.3492  1.1857  1.1857  1.7104  1.7104  0.7311
  0.7311  0.7872  0.7872  0.9743  0.9743  1.1786  1.1786  1.3014  1.4574  1.4574
  2.8868  2.7059  2.7059  1.8038  1.8038  2.5352  2.5352  2.2405  2.2405  2.1534
  2.1534  2.4763  2.4332  2.1956  2.2157  2.2966

  free energy =  -0.665269699261E+02  energy without entropy=  -0.665380024271E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1773: real time    0.1773
    SETDIJ:  cpu time    0.0037: real time    0.0037
     EDDAV:  cpu time    0.7393: real time    0.7394
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0259: real time    0.0259
    --------------------------------------------
      LOOP:  cpu time    1.0007: real time    1.0007

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.7663170E-04  (-0.6045734E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6145090 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5872
  2.9395  0.6788  0.6788  0.3397  1.1246  1.1246  0.4629  1.7847  1.7847  0.8209
  0.8209  0.6942  0.6942  0.7910  0.7910  0.9195  1.2885  1.2885  1.1065  1.1065
  2.7064  2.7064  1.6007  1.6007  1.5743  1.7007  2.2683  2.2683  2.1795  2.1795
  2.5059  2.5059  2.5144  2.4602  2.1951  2.2039  2.3155

  free energy =  -0.665270465578E+02  energy without entropy=  -0.665380759565E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1609: real time    0.1609
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8144: real time    0.8144
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0531: real time    0.0531
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.0582: real time    1.0583

 eigenvalue-minimisations  :   246
 total energy-change (2. order) :-0.5495398E-05  (-0.2200474E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6145215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5925
  3.2502  0.6899  0.6899  0.3684  1.1455  1.1455  0.5096  0.5620  0.5620  0.7253
  0.7253  0.8345  0.8345  0.9231  0.9231  1.6193  1.6193  1.1884  1.1884  1.3264
  1.3264  2.7179  2.7179  1.6009  1.6009  1.7105  2.6705  2.3823  2.3823  2.5308
  2.2260  2.2260  2.3826  2.3826  2.1689  2.1689  2.2455  2.2455

  free energy =  -0.665270520532E+02  energy without entropy=  -0.665380804839E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1618
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5220: real time    0.5220
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0526: real time    0.0526
    MIXING:  cpu time    0.0295: real time    0.0295
    --------------------------------------------
      LOOP:  cpu time    0.7678: real time    0.7678

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1068322E-05  (-0.3203197E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6145217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5922
  3.2873  0.6745  0.6745  1.6794  1.6794  0.3792  0.6897  0.6897  0.5025  1.0389
  1.0389  0.6794  0.6794  0.7175  0.8527  0.8527  1.1739  1.1739  1.0259  1.0259
  1.4198  1.4198  2.7461  2.7461  1.5906  1.5906  2.6305  2.5811  2.5811  2.3497
  2.3497  1.7377  2.4487  2.2035  2.2035  2.2828  2.2828  2.2350  2.1827

  free energy =  -0.665270531215E+02  energy without entropy=  -0.665380822745E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5203: real time    0.5204
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0530: real time    0.0530
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.7644: real time    0.7645

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.3778678E-05  (-0.1770335E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6145211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6373
  3.1005  0.9682  0.9682  0.3371  0.4301  0.8262  0.8262  0.6929  0.6929  0.7319
  0.9687  0.9687  0.8917  0.8917  1.4047  1.4047  1.3341  1.5950  1.5950  2.5644
  2.5644  1.9652  1.9652  2.5690  2.5690  2.2622  2.2622  2.2674  2.2674  2.4316
  2.4316  2.3672  2.2336  1.9297  2.0270

  free energy =  -0.665270569002E+02  energy without entropy=  -0.665380864799E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1636: real time    0.1636
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.4970: real time    0.4970
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0530: real time    0.0530
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.7404: real time    0.7404

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.1420420E-05  (-0.8800474E-08)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6145207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6477
  0.9247  0.9247  3.0782  0.3344  0.4423  0.7967  0.7967  0.9297  0.9297  0.7633
  0.7633  0.7493  0.8603  0.8603  1.3646  1.3646  1.3370  2.0098  2.0098  1.5353
  1.5353  1.6250  2.6805  2.6805  2.2590  2.2590  2.4918  2.4918  2.5556  2.5004
  2.5004  1.9930  2.0270  2.2540  2.3509  2.3384

  free energy =  -0.665270583206E+02  energy without entropy=  -0.665380879562E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1742: real time    0.1742
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5122: real time    0.5122
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6884: real time    0.6884

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.4002222E-06  (-0.3647892E-08)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6145207 magnetization 

  free energy =  -0.665270587209E+02  energy without entropy=  -0.665380882923E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0532: real time    0.0532
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1630: real time    0.1630
    STRESS:  cpu time    0.4597: real time    0.4597
    FORCOR:  cpu time    0.1639: real time    0.1639
    FORHAR:  cpu time    0.0428: real time    0.0428
    MIXING:  cpu time    0.0259: real time    0.0259
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52964

 E6    (eV) :    -0.3648
 E8    (eV) :    -0.1649
 % E8        : 31.13
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4772.56110  4766.83661 -5631.62840   131.38616    -2.82693     3.23553
  Hartree  4725.04311  4730.96835 -4575.22505    65.60664    -1.26168     1.57591
  E(xc)    -113.41992  -113.59769  -117.66423     0.49541    -0.00759     0.00776
  Local   -9843.85059 -9845.56403  9809.50733  -188.91996     3.95065    -4.70680
  n-local   -17.69336   -18.96708   -19.94581     1.13041     0.01011    -0.00449
  augment    -2.24823    -2.23821    -2.16714    -0.04234     0.00024    -0.00001
  Kinetic   437.57345   448.24562   527.61431   -14.71109     0.14486    -0.10701
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26602    -0.22417    -0.00133     0.04915    -0.00128     0.00181
  -------------------------------------------------------------------------------------
  Total     -32.91811   -25.15824    -0.12796    -5.00562     0.00838     0.00271
  in kB     -94.12112   -71.93372    -0.36588   -14.31233     0.02397     0.00775
  external pressure =      -55.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.32 kB
  total pressure  =    -55.16 kB
  Total+kin.   -93.608     -71.527      -0.339     -14.219       0.045       0.096


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.05670149 eV

  energy  without entropy=      -67.06773106  energy(sigma->0) =      -67.05945888
  enthalpy is  TOTEN    =       -67.05666651 eV   P V=        0.00003497

 d Force = 0.1375926E-01[ 0.983E-02, 0.177E-01]  d Energy = 0.1378498E-01-0.257E-04
 d Force =-0.1344137E+01[-0.136E+01,-0.133E+01]  d Ewald  =-0.1344133E+01-0.371E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2030: real time    0.2030


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.056667  see above
  kinetic energy EKIN   =         0.166590
  kin. lattice  EKIN_LAT=         0.000000  (temperature  161.10 K)
  nose potential ES     =         1.979777
  nose kinetic   EPS    =         3.132070
  ---------------------------------------------------
  total energy   ETOTAL =       -61.778229 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.0369: real time    0.0369
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0390: real time    0.0390
     LOOP+:  cpu time    8.0763: real time    8.0768


--------------------------------------- Iteration    289(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2033: real time    0.2033
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6403: real time    0.6405
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0526: real time    0.0526
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.9046: real time    0.9050

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.9578521E-02  (-0.6065096E-01)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6148117 magnetization 

  free energy =  -0.665366368414E+02  energy without entropy=  -0.665473620922E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1728: real time    0.1740
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7284: real time    0.7286
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9852: real time    0.9865

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.5731078E-03  (-0.1038069E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6150755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6456
  1.0036  1.0036  0.3406  0.3406  3.1371  0.7251  0.7251  0.7766  0.7766  0.7143
  0.7143  0.9482  0.9482  0.9454  0.9454  1.4016  1.4016  1.1948  1.5701  1.5701
  1.5917  2.6973  2.6973  2.6333  2.6333  2.1770  2.1770  2.5012  2.5012  2.0777
  2.0777  1.8857  1.9804  2.4184  2.4184  2.3022  2.3022  2.2780

  free energy =  -0.665372099492E+02  energy without entropy=  -0.665478804344E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1632: real time    0.1632
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7662: real time    0.7670
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0296: real time    0.0296
    --------------------------------------------
      LOOP:  cpu time    1.0198: real time    1.0207

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.6357702E-04  (-0.6483169E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6150990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6335
  0.9973  0.9973  3.1284  0.3537  0.3537  0.7026  0.7026  0.8862  0.8862  0.7055
  0.7055  0.6984  0.9480  0.9480  1.3962  1.3962  0.9060  0.9937  1.1996  1.6086
  1.6086  2.7830  2.7830  1.5653  2.6228  2.6228  2.2265  2.2265  2.4807  2.4807
  2.3938  2.3938  2.3129  2.3129  2.2936  2.1024  2.1024  1.8943  1.9849

  free energy =  -0.665372735262E+02  energy without entropy=  -0.665479415669E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1613: real time    0.1613
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7489: real time    0.7494
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0554
    MIXING:  cpu time    0.0282: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time    0.9952: real time    0.9968

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.8972122E-05  (-0.2011155E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6151109 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6630
  3.2004  0.8272  0.8272  0.6308  0.6308  0.4029  0.4029  1.2572  1.2572  0.6109
  1.5019  1.5019  0.8687  0.8687  0.8947  1.1654  1.1654  1.1128  1.4226  3.0253
  2.1255  2.1255  1.9456  1.9456  2.6203  2.6203  2.5651  2.4861  2.4861  2.4652
  2.2166  2.2166  2.3213  2.2454  2.2454

  free energy =  -0.665372824983E+02  energy without entropy=  -0.665479498753E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1685: real time    0.1685
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5838: real time    0.5839
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.8332: real time    0.8333

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2725842E-05  (-0.2500720E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6151104 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6773
  0.7916  0.7916  0.6142  0.6142  0.3970  0.3970  3.2061  3.1523  0.6992  0.9040
  0.9040  0.8383  1.2014  1.2014  1.0210  1.0210  1.1794  1.1794  1.9027  1.9027
  1.6610  2.1289  2.1289  1.8904  1.8904  2.6499  2.6499  2.1296  2.5645  2.4971
  2.4971  2.2850  2.2850  2.4516  2.4516  2.3026

  free energy =  -0.665372852242E+02  energy without entropy=  -0.665479529927E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5445: real time    0.5446
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0285: real time    0.0285
    --------------------------------------------
      LOOP:  cpu time    0.7895: real time    0.7896

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2966071E-05  (-0.1225059E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6151099 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6874
  3.1671  3.1671  0.6684  0.6684  0.3930  0.3930  0.8597  0.8597  0.7907  0.7907
  0.6992  0.8308  1.1057  1.1057  1.0334  1.0334  1.2358  1.2358  1.8813  1.8813
  1.6043  2.1187  2.1187  1.8828  1.8828  2.6137  2.6137  2.6361  2.2787  2.2787
  2.4170  2.4170  2.4990  2.4990  2.4059  2.2827  2.0852

  free energy =  -0.665372881902E+02  energy without entropy=  -0.665479568671E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1588: real time    0.1588
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5558: real time    0.5566
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.7169: real time    0.7177

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.7337198E-06  (-0.4425882E-08)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6151099 magnetization 

  free energy =  -0.665372889240E+02  energy without entropy=  -0.665479577438E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0856: real time    0.0856
    FORLOC:  cpu time    0.0172: real time    0.0173
    FORNL :  cpu time    0.1689: real time    0.1691
    STRESS:  cpu time    0.4424: real time    0.4426
    FORCOR:  cpu time    0.1644: real time    0.1644
    FORHAR:  cpu time    0.0436: real time    0.0436
    MIXING:  cpu time    0.0268: real time    0.0268
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52884

 E6    (eV) :    -0.3642
 E8    (eV) :    -0.1646
 % E8        : 31.13
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4772.35797  4768.48249 -5631.65983   131.20251    -2.66683     2.97158
  Hartree  4725.18477  4731.78477 -4574.84918    66.25840    -1.19035     1.43663
  E(xc)    -113.44709  -113.62052  -117.68964     0.49222    -0.00714     0.00715
  Local   -9843.79725 -9847.96504  9809.11012  -189.61159     3.72671    -4.30952
  n-local   -17.77134   -18.98147   -19.96222     1.13880     0.00872    -0.00526
  augment    -2.25089    -2.24113    -2.17005    -0.04156     0.00022    -0.00001
  Kinetic   438.09552   448.11728   527.71205   -14.58841     0.13870    -0.09485
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.24897    -0.21900    -0.00133     0.05218    -0.00123     0.00176
  -------------------------------------------------------------------------------------
  Total     -32.49492   -25.26026    -0.12772    -5.09745     0.00881     0.00748
  in kB     -92.91112   -72.22541    -0.36519   -14.57487     0.02518     0.02138
  external pressure =      -55.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.32 kB
  total pressure  =    -54.85 kB
  Total+kin.   -92.420     -71.782      -0.337     -14.511       0.046       0.109


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.06612940 eV

  energy  without entropy=      -67.07679822  energy(sigma->0) =      -67.06879661
  enthalpy is  TOTEN    =       -67.06609443 eV   P V=        0.00003497

 d Force = 0.9403867E-02[ 0.518E-02, 0.136E-01]  d Energy = 0.9427916E-02-0.240E-04
 d Force =-0.1411318E+01[-0.143E+01,-0.139E+01]  d Ewald  =-0.1411301E+01-0.166E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.066094  see above
  kinetic energy EKIN   =         0.167032
  kin. lattice  EKIN_LAT=         0.000000  (temperature  161.53 K)
  nose potential ES     =         1.996299
  nose kinetic   EPS    =         3.124521
  ---------------------------------------------------
  total energy   ETOTAL =       -61.778242 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.0355: real time    0.0355
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0369: real time    0.0369
     LOOP+:  cpu time    7.4326: real time    7.4382


--------------------------------------- Iteration    290(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1617
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6499: real time    0.6509
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0546
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8745: real time    0.8757

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.4303404E-02  (-0.6096560E-01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6154511 magnetization 

  free energy =  -0.665415915938E+02  energy without entropy=  -0.665519707171E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7053: real time    0.7054
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0573: real time    0.0574
    MIXING:  cpu time    0.0304: real time    0.0304
    --------------------------------------------
      LOOP:  cpu time    0.9542: real time    0.9543

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.5698603E-03  (-0.1076741E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6157273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6668
  3.4880  3.1047  0.9684  0.9684  0.3854  0.3854  0.5987  0.5987  0.6908  0.7126
  0.7126  0.8546  0.8546  1.1371  1.1371  0.9701  0.9701  1.0333  1.3333  1.3333
  1.7915  1.7915  1.7032  2.1348  2.1348  1.9290  1.9290  2.6397  2.6397  2.3250
  2.3250  2.5038  2.5038  2.5938  2.5009  2.5009  2.3972  2.2960  2.1266

  free energy =  -0.665421614541E+02  energy without entropy=  -0.665524806867E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7781: real time    0.7781
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    1.0213: real time    1.0214

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.7943263E-04  (-0.6708383E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6157428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6729
  0.7854  0.7854  0.5022  0.5022  0.6859  0.6859  0.8578  0.8578  0.6931  0.8523
  1.0654  1.0806  1.0806  1.2260  1.2260  1.7319  1.7319  2.1529  2.1529  1.8816
  1.8816  1.8208  2.9281  2.8654  2.1954  2.1954  2.6446  2.5454  2.5454  2.5873
  2.2589  2.2589  2.3163  2.4951  2.4740

  free energy =  -0.665422408867E+02  energy without entropy=  -0.665525577944E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1578
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7982: real time    0.7990
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0568: real time    0.0575
    MIXING:  cpu time    0.0335: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time    1.0484: real time    1.0498

 eigenvalue-minimisations  :   246
 total energy-change (2. order) :-0.5765078E-05  (-0.2138146E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6157558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6626
  0.8240  0.8240  0.5956  0.5956  0.6738  0.6738  0.7614  0.7614  0.6931  1.0666
  1.0666  1.0034  1.0796  1.0796  1.3502  1.3502  1.5743  1.5743  2.1897  2.1897
  1.9308  1.9308  2.9130  2.9130  1.8626  2.5148  2.5148  2.6358  2.1314  2.2228
  2.2228  2.2437  2.5799  2.3494  2.4461  2.5134

  free energy =  -0.665422466518E+02  energy without entropy=  -0.665525633594E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1582: real time    0.1582
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5328: real time    0.5329
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0534: real time    0.0534
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    0.7724: real time    0.7725

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1073221E-05  (-0.2573914E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6157555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6840
  0.7296  0.7296  0.6645  0.6645  0.4945  0.6915  0.6915  0.8187  0.8187  1.7678
  1.7678  0.8593  1.0852  1.0852  1.0567  1.1828  1.1828  2.9794  2.9794  1.5776
  1.7508  1.7508  1.7766  2.1754  2.1754  2.1428  2.1428  2.4976  2.4976  2.2765
  2.2765  2.2467  2.6455  2.5593  2.5593  2.5031  2.5031

  free energy =  -0.665422477250E+02  energy without entropy=  -0.665525649246E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1724: real time    0.1726
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5362: real time    0.5364
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7106: real time    0.7110

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2925181E-06  (-0.8347879E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6157555 magnetization 

  free energy =  -0.665422480175E+02  energy without entropy=  -0.665525652217E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0548: real time    0.0548
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1627: real time    0.1627
    STRESS:  cpu time    0.4396: real time    0.4396
    FORCOR:  cpu time    0.1647: real time    0.1648
    FORHAR:  cpu time    0.0433: real time    0.0433
    MIXING:  cpu time    0.0273: real time    0.0273
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52803

 E6    (eV) :    -0.3637
 E8    (eV) :    -0.1643
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4771.83622  4770.47268 -5631.68734   131.09531    -2.49159     2.68636
  Hartree  4725.25793  4732.69261 -4574.47317    66.93239    -1.11429     1.28968
  E(xc)    -113.47678  -113.64387  -117.71654     0.48926    -0.00665     0.00651
  Local   -9843.38685 -9850.74660  9808.70043  -190.39696     3.48464    -3.88463
  n-local   -17.85037   -18.99767   -19.98167     1.14904     0.00722    -0.00569
  augment    -2.25386    -2.24467    -2.17314    -0.04075     0.00021    -0.00001
  Kinetic   438.66127   447.97418   527.82355   -14.48294     0.13102    -0.08391
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.23156    -0.21382    -0.00133     0.05513    -0.00118     0.00169
  -------------------------------------------------------------------------------------
  Total     -32.06165   -25.32480    -0.12686    -5.19949     0.00938     0.01000
  in kB     -91.67229   -72.40993    -0.36271   -14.86665     0.02681     0.02861
  external pressure =      -54.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.32 kB
  total pressure  =    -54.50 kB
  Total+kin.   -91.224     -71.936      -0.333     -14.828       0.048       0.112


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.07028287 eV

  energy  without entropy=      -67.08060008  energy(sigma->0) =      -67.07286218
  enthalpy is  TOTEN    =       -67.07024790 eV   P V=        0.00003497

 d Force = 0.4124356E-02[-0.236E-03, 0.849E-02]  d Energy = 0.4153472E-02-0.291E-04
 d Force =-0.1440956E+01[-0.146E+01,-0.142E+01]  d Ewald  =-0.1440928E+01-0.282E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1636: real time    0.1636


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.070248  see above
  kinetic energy EKIN   =         0.162364
  kin. lattice  EKIN_LAT=         0.000000  (temperature  157.01 K)
  nose potential ES     =         2.012801
  nose kinetic   EPS    =         3.116872
  ---------------------------------------------------
  total energy   ETOTAL =       -61.778211 eV

  maximum distance moved by ions :      0.19E-02


 mean value of Nose-termostat <S>:     3.151 mean value of <T> :   140.619
 mean temperature <T/S>/<1/S>  :   140.201

    WAVPRE:  cpu time    0.0352: real time    0.0352
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0382: real time    0.0382
     LOOP+:  cpu time    6.5305: real time    6.5341


--------------------------------------- Iteration    291(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1662: real time    0.1663
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.6535: real time    0.6557
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0550
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8826: real time    0.8853

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.1165416E-02  (-0.5916919E-01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6161410 magnetization 

  free energy =  -0.665410823089E+02  energy without entropy=  -0.665511347775E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1570
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7076: real time    0.7076
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0287: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time    0.9489: real time    0.9490

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.5397008E-03  (-0.1074599E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6164149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6674
  3.2440  0.6996  0.6996  0.3676  0.8020  0.8020  1.3499  1.3499  0.8131  0.8131
  0.6996  0.7280  0.7280  1.0209  1.0209  0.9137  1.0201  1.1758  1.1758  1.6858
  1.6858  2.1160  2.1160  1.9822  1.9822  2.8004  2.0944  2.0944  2.2182  2.2182
  2.6663  2.6663  2.5135  2.5135  2.2283  2.5788  2.4643  2.4643  2.5176

  free energy =  -0.665416220097E+02  energy without entropy=  -0.665516103509E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1572
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7821: real time    0.7821
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.0237: real time    1.0239

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.7606573E-04  (-0.6692712E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6164213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6788
  0.8004  0.8004  0.3683  0.7387  0.7387  0.6886  0.6886  1.2043  1.2043  0.8297
  0.8297  0.9128  0.9750  1.1658  1.4812  1.4812  1.9020  1.9020  1.6798  2.8275
  2.7596  2.7596  1.8243  2.3200  2.3200  2.1202  2.1202  2.0419  2.4354  2.4354
  2.5703  2.5703  2.2748  2.4933  2.4933

  free energy =  -0.665416980755E+02  energy without entropy=  -0.665516850453E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1554: real time    0.1555
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8262: real time    0.8280
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    1.0626: real time    1.0646

 eigenvalue-minimisations  :   258
 total energy-change (2. order) :-0.3477241E-05  (-0.2123087E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6164353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6715
  0.8167  0.8167  0.3667  0.6217  0.6217  1.1660  1.1660  0.7573  0.7573  0.8335
  0.8335  1.0222  1.0222  1.0041  1.3003  1.4370  1.5709  1.5709  1.9022  1.9022
  2.8692  2.7745  2.7745  2.3111  2.3111  2.1254  2.1254  2.5677  2.5677  2.4674
  2.4674  2.5032  2.4125  2.0225  2.2828  2.1026

  free energy =  -0.665417015527E+02  energy without entropy=  -0.665516889705E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1559: real time    0.1560
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5577: real time    0.5579
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7156: real time    0.7158

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.4921581E-06  (-0.2416671E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6164353 magnetization 

  free energy =  -0.665417020449E+02  energy without entropy=  -0.665516898050E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0549: real time    0.0549
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1632: real time    0.1632
    STRESS:  cpu time    0.4467: real time    0.4469
    FORCOR:  cpu time    0.1657: real time    0.1657
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0259: real time    0.0259
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52727

 E6    (eV) :    -0.3632
 E8    (eV) :    -0.1641
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4771.01623  4772.74437 -5631.71034   131.08490    -2.30208     2.38269
  Hartree  4725.26155  4733.66305 -4574.10757    67.60787    -1.03349     1.13625
  E(xc)    -113.50822  -113.66719  -117.74430     0.48668    -0.00613     0.00583
  Local   -9842.63760 -9853.81919  9808.28902  -191.26540     3.22509    -3.43605
  n-local   -17.92780   -19.01475   -20.00342     1.16064     0.00564    -0.00579
  augment    -2.25707    -2.24883    -2.17633    -0.03995     0.00020    -0.00001
  Kinetic   439.25361   447.82028   527.94533   -14.39827     0.12188    -0.07419
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.21456    -0.20897    -0.00133     0.05790    -0.00113     0.00160
  -------------------------------------------------------------------------------------
  Total     -31.63151   -25.34889    -0.12660    -5.30562     0.00998     0.01033
  in kB     -90.44240   -72.47881    -0.36199   -15.17011     0.02854     0.02952
  external pressure =      -54.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.30 kB
  total pressure  =    -54.12 kB
  Total+kin.   -90.055     -71.986      -0.332     -15.151       0.051       0.104


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.06896719 eV

  energy  without entropy=      -67.07895495  energy(sigma->0) =      -67.07146413
  enthalpy is  TOTEN    =       -67.06893222 eV   P V=        0.00003497

 d Force =-0.1343425E-02[-0.564E-02, 0.296E-02]  d Energy =-0.1315682E-02-0.277E-04
 d Force =-0.1428751E+01[-0.145E+01,-0.141E+01]  d Ewald  =-0.1428714E+01-0.376E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1564: real time    0.1564


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.068932  see above
  kinetic energy EKIN   =         0.152673
  kin. lattice  EKIN_LAT=         0.000000  (temperature  147.64 K)
  nose potential ES     =         2.029283
  nose kinetic   EPS    =         3.108845
  ---------------------------------------------------
  total energy   ETOTAL =       -61.778131 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0372: real time    0.0373
     LOOP+:  cpu time    5.7825: real time    5.7879


--------------------------------------- Iteration    292(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6644: real time    0.6653
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0552
    MIXING:  cpu time    0.0089: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    0.8881: real time    0.8896

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.6012005E-02  (-0.5540561E-01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6168565 magnetization 

  free energy =  -0.665356895479E+02  energy without entropy=  -0.665454739851E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1596
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6996: real time    0.6996
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0526: real time    0.0526
    MIXING:  cpu time    0.0285: real time    0.0285
    --------------------------------------------
      LOOP:  cpu time    0.9414: real time    0.9424

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.4624945E-03  (-0.1024664E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6171135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6683
  0.5677  0.5677  0.3635  0.8995  0.8995  0.7238  0.7238  1.0425  1.0425  0.7568
  0.8219  0.9292  0.9292  1.1422  1.1422  3.0904  1.4401  1.4401  1.7120  1.7120
  1.5318  1.5318  2.8733  2.7352  1.9760  1.9760  2.2981  2.2981  2.5988  2.5988
  2.4790  2.4790  2.1792  2.1792  2.2394  2.5230  2.4869  2.4646

  free energy =  -0.665361520425E+02  energy without entropy=  -0.665458696719E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1539: real time    0.1539
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7673: real time    0.7673
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0534: real time    0.0534
    MIXING:  cpu time    0.0298: real time    0.0298
    --------------------------------------------
      LOOP:  cpu time    1.0063: real time    1.0063

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.7788091E-04  (-0.6420038E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6171109 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6553
  0.8540  0.8540  0.5599  0.5599  0.3476  3.0906  0.9578  0.9578  1.7044  1.7044
  0.7452  0.7452  0.7270  0.9351  0.9351  0.8750  1.0101  1.0101  1.3697  1.3697
  2.9840  1.4350  1.6870  1.6870  1.9415  2.2872  2.2872  2.6202  2.6202  2.0697
  2.1808  2.1808  2.5568  2.5568  2.4438  2.4438  2.2706  2.5083  2.4832

  free energy =  -0.665362299234E+02  energy without entropy=  -0.665459455271E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1550: real time    0.1550
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7984: real time    0.7984
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.0376: real time    1.0376

 eigenvalue-minimisations  :   246
 total energy-change (2. order) :-0.4511403E-05  (-0.2340526E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6171254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6816
  0.2933  0.5492  0.5492  0.9737  0.9737  0.7183  0.7183  1.1497  1.1497  0.7936
  0.9647  0.9647  0.9896  1.0928  1.6981  1.6981  1.5954  1.5954  2.3303  2.3303
  2.8352  2.7560  2.6650  2.6650  1.8559  1.8559  1.9578  2.5628  2.3820  2.3820
  2.2677  2.2677  2.5033  2.3855  2.3855

  free energy =  -0.665362344348E+02  energy without entropy=  -0.665459505656E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5590: real time    0.5591
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7182: real time    0.7183

 eigenvalue-minimisations  :   148
 total energy-change (2. order) : 0.2273059E-06  (-0.2555741E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6171254 magnetization 

  free energy =  -0.665362342075E+02  energy without entropy=  -0.665459501207E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0519: real time    0.0519
    FORLOC:  cpu time    0.0121: real time    0.0121
    FORNL :  cpu time    0.1631: real time    0.1631
    STRESS:  cpu time    0.4408: real time    0.4408
    FORCOR:  cpu time    0.1696: real time    0.1696
    FORHAR:  cpu time    0.0427: real time    0.0427
    MIXING:  cpu time    0.0248: real time    0.0248
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52657

 E6    (eV) :    -0.3627
 E8    (eV) :    -0.1639
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4769.93038  4775.22021 -5631.72851   131.19139    -2.09965     2.06421
  Hartree  4725.19904  4734.66398 -4573.76468    68.26419    -0.94805     0.97764
  E(xc)    -113.54037  -113.68975  -117.77199     0.48462    -0.00557     0.00513
  Local   -9841.58395 -9857.07866  9807.88986  -192.20576     2.94924    -2.96854
  n-local   -18.00094   -19.03189   -20.02659     1.17300     0.00407    -0.00563
  augment    -2.26035    -2.25344    -2.17950    -0.03923     0.00018    -0.00002
  Kinetic   439.85210   447.65990   528.07329   -14.33832     0.11132    -0.06558
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.19880    -0.20478    -0.00133     0.06035    -0.00108     0.00147
  -------------------------------------------------------------------------------------
  Total     -31.22054   -25.33208    -0.12709    -5.40975     0.01045     0.00869
  in kB     -89.26735   -72.43076    -0.36339   -15.46782     0.02989     0.02485
  external pressure =      -54.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.28 kB
  total pressure  =    -53.74 kB
  Total+kin.   -88.954     -71.932      -0.334     -15.459       0.053       0.088


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.06280633 eV

  energy  without entropy=      -67.07252224  energy(sigma->0) =      -67.06523530
  enthalpy is  TOTEN    =       -67.06277135 eV   P V=        0.00003497

 d Force =-0.6190599E-02[-0.102E-01,-0.216E-02]  d Energy =-0.6160866E-02-0.297E-04
 d Force =-0.1371862E+01[-0.140E+01,-0.135E+01]  d Ewald  =-0.1371819E+01-0.437E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.062771  see above
  kinetic energy EKIN   =         0.138819
  kin. lattice  EKIN_LAT=         0.000000  (temperature  134.24 K)
  nose potential ES     =         2.045742
  nose kinetic   EPS    =         3.100193
  ---------------------------------------------------
  total energy   ETOTAL =       -61.778017 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0370: real time    0.0371
     LOOP+:  cpu time    5.7351: real time    5.7378


--------------------------------------- Iteration    293(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1598
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6617: real time    0.6618
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8855: real time    0.8855

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.9529126E-02  (-0.5014140E-01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6175740 magnetization 

  free energy =  -0.665267053091E+02  energy without entropy=  -0.665363420056E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1568: real time    0.1568
    SETDIJ:  cpu time    0.0040: real time    0.0040
     EDDAV:  cpu time    0.7110: real time    0.7111
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0297: real time    0.0297
    --------------------------------------------
      LOOP:  cpu time    0.9570: real time    0.9570

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.3655054E-03  (-0.9382871E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6177959 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6841
  3.3023  0.2794  0.6841  0.6841  2.7439  2.6571  2.6571  2.3482  2.3482  2.5680
  2.4905  2.4905  2.4778  2.3484  2.3484  2.3518  2.3518  0.9772  0.9772  1.4327
  1.4327  0.6998  0.6998  0.7561  1.0632  1.0632  0.9650  0.9650  1.7375  1.7375
  1.0069  1.0756  1.6919  1.6919  1.4125  1.9267  1.8684

  free energy =  -0.665270708145E+02  energy without entropy=  -0.665366347282E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1674: real time    0.1674
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7099: real time    0.7099
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    0.9629: real time    0.9629

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.6908099E-04  (-0.6014310E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6177920 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6657
  3.4447  0.2993  0.6347  0.6347  0.5543  0.5543  1.5117  1.5117  0.9761  0.9761
  0.7716  0.7716  0.9266  0.9266  0.9996  1.0363  1.0363  1.4316  1.4316  1.7071
  1.7071  2.7415  2.6560  2.6560  1.7090  1.7090  2.4529  2.4529  2.5785  2.5266
  2.4903  2.2844  2.2844  2.3779  2.3779  1.9438  1.9438  2.2674

  free energy =  -0.665271398955E+02  energy without entropy=  -0.665367005189E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1613: real time    0.1614
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7888: real time    0.7888
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0293: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    1.0378: real time    1.0378

 eigenvalue-minimisations  :   244
 total energy-change (2. order) :-0.2761402E-05  (-0.2090590E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6178018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6490
  3.4282  0.7965  0.7965  0.2259  0.5075  0.5075  0.9920  0.9920  0.8996  0.8996
  0.7570  0.7570  0.7335  1.0596  1.0596  1.0297  1.1720  1.5558  1.5558  1.4676
  1.4676  1.7837  1.7837  2.6722  2.6722  2.7422  2.4698  2.4698  1.9533  1.9533
  2.1047  2.1047  2.5589  2.5589  2.4913  2.3786  2.3786  2.2880  2.2880

  free energy =  -0.665271426569E+02  energy without entropy=  -0.665367031000E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1623
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5830: real time    0.5830
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7472: real time    0.7472

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.2854845E-06  (-0.3550033E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6178018 magnetization 

  free energy =  -0.665271423714E+02  energy without entropy=  -0.665367029369E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1672: real time    0.1674
    STRESS:  cpu time    0.4395: real time    0.4397
    FORCOR:  cpu time    0.1628: real time    0.1628
    FORHAR:  cpu time    0.0447: real time    0.0447
    MIXING:  cpu time    0.0278: real time    0.0278
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52599

 E6    (eV) :    -0.3623
 E8    (eV) :    -0.1637
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4768.62236  4777.81122 -5631.74177   131.43241    -1.88611     1.73511
  Hartree  4725.07596  4735.66480 -4573.45672    68.88408    -0.85812     0.81524
  E(xc)    -113.57186  -113.71053  -117.79842     0.48323    -0.00498     0.00440
  Local   -9840.27267 -9860.41479  9807.51929  -193.20872     2.65868    -2.48729
  n-local   -18.06769   -19.04842   -20.05053     1.18548     0.00255    -0.00527
  augment    -2.26354    -2.25825    -2.18253    -0.03865     0.00014    -0.00003
  Kinetic   440.43660   447.49754   528.20419   -14.30777     0.09943    -0.05785
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.18511    -0.20153    -0.00133     0.06238    -0.00103     0.00131
  -------------------------------------------------------------------------------------
  Total     -30.84361   -25.27761    -0.12546    -5.50755     0.01055     0.00561
  in kB     -88.18960   -72.27500    -0.35873   -15.74747     0.03017     0.01605
  external pressure =      -53.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.25 kB
  total pressure  =    -53.36 kB
  Total+kin.   -87.956     -71.784      -0.330     -15.743       0.054       0.066


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.05313705 eV

  energy  without entropy=      -67.06269761  energy(sigma->0) =      -67.05552719
  enthalpy is  TOTEN    =       -67.05310207 eV   P V=        0.00003497

 d Force =-0.9697205E-02[-0.133E-01,-0.609E-02]  d Energy =-0.9669278E-02-0.279E-04
 d Force =-0.1269776E+01[-0.129E+01,-0.125E+01]  d Ewald  =-0.1269729E+01-0.474E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1653: real time    0.1653


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.053102  see above
  kinetic energy EKIN   =         0.122309
  kin. lattice  EKIN_LAT=         0.000000  (temperature  118.28 K)
  nose potential ES     =         2.062177
  nose kinetic   EPS    =         3.090731
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777885 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.0373: real time    0.0373
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0389: real time    0.0389
     LOOP+:  cpu time    5.7511: real time    5.7516


--------------------------------------- Iteration    294(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6515: real time    0.6515
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    0.8779: real time    0.8779

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.1124262E-01  (-0.4403541E-01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6182654 magnetization 

  free energy =  -0.665159000407E+02  energy without entropy=  -0.665255604222E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1690: real time    0.1690
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.7333: real time    0.7333
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.9854: real time    0.9854

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.2502526E-03  (-0.8333346E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6184388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6460
  1.0873  1.0873  3.3856  0.2169  0.2169  0.6176  0.6176  0.9948  0.9948  0.7373
  0.7373  0.9336  0.9336  0.8338  0.8338  1.0104  1.8805  1.8805  1.6322  1.6322
  1.6661  2.5906  2.5906  2.3481  2.3481  1.9768  1.9768  2.5877  2.5877  2.4946
  2.3889  2.3889  2.4308  2.1799  2.1799  2.2579

  free energy =  -0.665161502933E+02  energy without entropy=  -0.665257269024E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1670: real time    0.1670
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7155: real time    0.7155
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.9665: real time    0.9665

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.5849892E-04  (-0.4911629E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6184240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6335
  3.4415  1.1190  1.1190  0.2030  0.6959  0.6959  0.6122  0.6122  1.9252  1.9252
  0.7499  0.7499  0.9184  0.9184  0.8916  0.8916  0.8798  0.8798  1.1017  1.5183
  1.5183  1.6585  2.6327  2.6327  2.3074  2.3074  1.9788  1.9788  2.5841  2.5841
  2.3138  2.3138  2.4779  2.4294  2.4294  2.2214  2.2214

  free energy =  -0.665162087922E+02  energy without entropy=  -0.665257830098E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1750: real time    0.1750
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7948: real time    0.7948
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0333: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time    1.0606: real time    1.0606

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.3875507E-05  (-0.2075003E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6184317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6306
  3.4612  1.2733  1.2733  0.1985  0.8119  0.8119  0.6006  0.6006  0.6105  1.0280
  1.0280  0.9284  0.9284  0.7726  0.7726  0.8347  0.9431  1.0743  1.9618  1.9618
  1.4854  1.4854  1.7114  2.6472  2.6472  2.2806  2.2806  1.9122  2.0998  2.0998
  2.3303  2.3303  2.5711  2.5711  2.4778  2.4265  2.4265  2.3037

  free energy =  -0.665162126677E+02  energy without entropy=  -0.665257852306E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1698: real time    0.1698
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5383: real time    0.5383
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7102: real time    0.7102

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.8731013E-07  (-0.3033381E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6184317 magnetization 

  free energy =  -0.665162127550E+02  energy without entropy=  -0.665257862630E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0553: real time    0.0553
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1619: real time    0.1619
    STRESS:  cpu time    0.4724: real time    0.4726
    FORCOR:  cpu time    0.1682: real time    0.1683
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0282: real time    0.0282
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52557

 E6    (eV) :    -0.3620
 E8    (eV) :    -0.1635
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4767.14584  4780.42125 -5631.75030   131.82065    -1.66358     1.39985
  Hartree  4724.89473  4736.62717 -4573.19076    69.44848    -0.76399     0.65060
  E(xc)    -113.60173  -113.72894  -117.82283     0.48261    -0.00437     0.00367
  Local   -9838.75620 -9863.70420  9807.18679  -194.25876     2.35535    -1.99811
  n-local   -18.12568   -19.06336   -20.07359     1.19741     0.00113    -0.00482
  augment    -2.26647    -2.26299    -2.18531    -0.03827     0.00010    -0.00004
  Kinetic   440.98454   447.33649   528.32943   -14.31034     0.08642    -0.05072
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.17422    -0.19946    -0.00133     0.06392    -0.00096     0.00113
  -------------------------------------------------------------------------------------
  Total     -30.51683   -25.19169    -0.12555    -5.59430     0.01010     0.00156
  in kB     -87.25525   -72.02936    -0.35898   -15.99551     0.02887     0.00447
  external pressure =      -53.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.22 kB
  total pressure  =    -53.00 kB
  Total+kin.   -87.098     -71.560      -0.332     -15.991       0.051       0.040


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.04177869 eV

  energy  without entropy=      -67.05135219  energy(sigma->0) =      -67.04417206
  enthalpy is  TOTEN    =       -67.04174371 eV   P V=        0.00003497

 d Force =-0.1138474E-01[-0.145E-01,-0.829E-02]  d Energy =-0.1135836E-01-0.264E-04
 d Force =-0.1125015E+01[-0.115E+01,-0.110E+01]  d Ewald  =-0.1124966E+01-0.490E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1631: real time    0.1632


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.041744  see above
  kinetic energy EKIN   =         0.105030
  kin. lattice  EKIN_LAT=         0.000000  (temperature  101.57 K)
  nose potential ES     =         2.078586
  nose kinetic   EPS    =         3.080371
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777757 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0381: real time    0.0381
     LOOP+:  cpu time    5.7859: real time    5.7863


--------------------------------------- Iteration    295(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1669: real time    0.1669
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6409: real time    0.6409
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8721: real time    0.8722

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.1101111E-01  (-0.3788688E-01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6189053 magnetization 

  free energy =  -0.665052015538E+02  energy without entropy=  -0.665150533007E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1652: real time    0.1652
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7117: real time    0.7117
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0567: real time    0.0567
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.9636: real time    0.9637

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.1317409E-03  (-0.7143642E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6190036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6617
  3.5582  0.1962  0.8774  0.8774  0.5582  0.5582  1.2490  1.2490  0.6992  0.6992
  0.6831  0.7819  0.7819  0.9292  0.9292  1.7315  1.7315  1.9640  1.9640  1.6340
  1.6340  1.9113  1.9113  2.6527  2.6527  2.6599  2.1112  2.1112  2.4101  2.4101
  2.5030  2.4964  2.3859  2.3295  2.3295

  free energy =  -0.665053332947E+02  energy without entropy=  -0.665150931925E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1659: real time    0.1659
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6938: real time    0.6938
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.9419: real time    0.9420

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.5316723E-04  (-0.4579640E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6189914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6476
  3.5838  0.1962  0.8781  0.8781  0.5541  0.5541  0.8955  0.8955  0.6709  0.6709
  0.7057  1.1102  1.1102  0.9044  1.0077  1.0077  1.6155  1.6155  2.6364  2.6364
  1.9708  1.9708  1.8614  1.8614  1.8584  1.8584  2.6635  2.4202  2.4202  2.1161
  2.1161  2.5592  2.4796  2.4094  2.3100  2.3100

  free energy =  -0.665053864619E+02  energy without entropy=  -0.665151431741E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1640: real time    0.1641
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8036: real time    0.8036
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    1.0517: real time    1.0517

 eigenvalue-minimisations  :   254
 total energy-change (2. order) :-0.9429366E-05  (-0.1886969E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6189935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6427
  3.5913  0.9757  0.9757  0.1960  0.8871  0.8871  0.5347  0.5347  1.4031  1.4031
  0.6670  0.6880  0.7537  0.7537  0.8942  0.8942  0.9505  1.8155  1.8155  1.6612
  1.6612  1.9884  1.9884  1.8643  1.8643  2.5890  2.5890  2.6759  2.4012  2.4012
  2.5585  2.4761  2.4203  2.3523  2.3523  2.1578  2.1578

  free energy =  -0.665053958913E+02  energy without entropy=  -0.665151519325E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1637: real time    0.1637
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5154: real time    0.5154
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.7625: real time    0.7625

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2305122E-05  (-0.3098924E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6189927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6653
  3.7230  0.9412  0.9412  0.2028  0.5671  0.5671  0.9990  0.9990  0.8700  0.8700
  0.6541  0.7124  0.7316  0.7941  0.9477  1.3188  1.3188  1.5665  1.5665  2.0241
  2.0241  1.5750  1.8820  1.8820  2.6228  2.6228  2.7412  2.4178  2.4178  2.5933
  2.5604  2.3743  2.3743  2.3904  2.4304  1.8753  2.0414  2.1421

  free energy =  -0.665053981964E+02  energy without entropy=  -0.665151546709E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5497: real time    0.5497
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    0.7943: real time    0.7944

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1568289E-05  (-0.1602190E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6189919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6670
  3.9071  0.9729  0.9729  0.2413  0.5969  0.5969  1.4469  1.4469  0.6578  0.6578
  0.6573  0.8306  0.8306  0.9554  0.9554  0.9305  1.0389  1.0389  2.0096  2.0096
  1.5606  1.7061  1.7061  1.8073  1.8073  1.7790  2.7752  2.4288  2.4288  2.5415
  2.5415  2.5844  2.5844  2.4730  2.4730  2.4601  2.2104  2.2104  2.1816

  free energy =  -0.665053997647E+02  energy without entropy=  -0.665151564546E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7369: real time    0.7370
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.8976: real time    0.8977

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1426502E-06  (-0.5574638E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6189919 magnetization 

  free energy =  -0.665053999073E+02  energy without entropy=  -0.665151561800E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.1279: real time    0.1279
    FORLOC:  cpu time    0.0210: real time    0.0210
    FORNL :  cpu time    0.1816: real time    0.1816
    STRESS:  cpu time    0.4433: real time    0.4433
    FORCOR:  cpu time    0.1669: real time    0.1669
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0269: real time    0.0269
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52531

 E6    (eV) :    -0.3618
 E8    (eV) :    -0.1635
 % E8        : 31.12
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4765.56210  4782.95229 -5631.75452   132.36122    -1.43424     1.06289
  Hartree  4724.66056  4737.51871 -4572.97306    69.94441    -0.66592     0.48513
  E(xc)    -113.62888  -113.74441  -117.84424     0.48288    -0.00373     0.00292
  Local   -9837.09529 -9866.83173  9806.90417  -195.34067     2.04129    -1.50647
  n-local   -18.17366   -19.07618   -20.09494     1.20822    -0.00013    -0.00437
  augment    -2.26899    -2.26745    -2.18770    -0.03812     0.00007    -0.00004
  Kinetic   441.47697   447.17953   528.44329   -14.34824     0.07242    -0.04376
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.16668    -0.19870    -0.00133     0.06489    -0.00089     0.00092
  -------------------------------------------------------------------------------------
  Total     -30.25152   -25.08559    -0.12597    -5.66540     0.00888    -0.00277
  in kB     -86.49668   -71.72597    -0.36019   -16.19881     0.02540    -0.00793
  external pressure =      -52.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.19 kB
  total pressure  =    -52.68 kB
  Total+kin.   -86.403     -71.290      -0.334     -16.192       0.045       0.014


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.03070934 eV

  energy  without entropy=      -67.04046561  energy(sigma->0) =      -67.03314841
  enthalpy is  TOTEN    =       -67.03067436 eV   P V=        0.00003497

 d Force =-0.1110335E-01[-0.137E-01,-0.852E-02]  d Energy =-0.1106935E-01-0.340E-04
 d Force =-0.9431351E+00[-0.963E+00,-0.924E+00]  d Ewald  =-0.9430868E+00-0.484E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.030674  see above
  kinetic energy EKIN   =         0.088915
  kin. lattice  EKIN_LAT=         0.000000  (temperature   85.98 K)
  nose potential ES     =         2.094966
  nose kinetic   EPS    =         3.069129
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777664 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.0358: real time    0.0358
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0382: real time    0.0382
     LOOP+:  cpu time    7.5357: real time    7.5359


--------------------------------------- Iteration    296(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6559: real time    0.6559
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8785: real time    0.8785

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.9066983E-02  (-0.3236809E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6194588 magnetization 

  free energy =  -0.664963327819E+02  energy without entropy=  -0.665064777031E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1570
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7272: real time    0.7272
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.9660: real time    0.9660

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.2765381E-04  (-0.6058350E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6194712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6604
  3.1136  0.9882  0.9882  0.2933  0.5569  0.5569  0.7704  0.7704  0.6761  0.6761
  0.7462  0.7462  1.9349  1.9349  1.5880  1.5880  1.0351  1.1652  1.4645  1.4645
  1.4408  2.1054  2.1054  2.7270  2.5308  2.5308  2.6353  2.2801  2.2801  2.4907
  2.4907  2.3788  2.3788  2.1169  2.1169  2.1097

  free energy =  -0.664963604357E+02  energy without entropy=  -0.665064137917E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1631: real time    0.1631
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7666: real time    0.7666
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0270: real time    0.0270
    --------------------------------------------
      LOOP:  cpu time    1.0170: real time    1.0170

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.4806102E-04  (-0.4298955E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6194645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6431
  3.1116  0.2678  1.2771  1.2771  0.6253  0.6253  0.6367  0.6367  0.6738  0.6738
  0.6885  0.7953  0.7953  1.9199  1.9199  1.0417  1.5494  1.5494  1.2846  1.2846
  1.3689  1.3689  2.7167  2.7167  2.4821  2.4821  2.1718  2.1718  2.2744  2.2744
  2.5478  2.5061  2.4234  2.3209  2.1275  2.1275  2.0794

  free energy =  -0.664964084967E+02  energy without entropy=  -0.665064604663E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8200: real time    0.8201
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    1.0651: real time    1.0651

 eigenvalue-minimisations  :   254
 total energy-change (2. order) :-0.5687541E-05  (-0.1447899E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6194604 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6347
  1.3265  1.3265  3.1654  0.2804  1.0161  1.0161  0.5855  0.5855  0.7177  0.7177
  0.6541  0.6541  0.7039  1.0001  1.0001  1.0395  1.3799  1.3799  1.2717  1.2717
  1.7813  1.7813  2.7939  2.7939  2.0330  2.0330  2.4868  2.4868  2.5624  2.2471
  2.2471  2.4702  2.4394  2.3828  2.1992  2.1992  2.0187  2.0703

  free energy =  -0.664964141843E+02  energy without entropy=  -0.665064674042E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1565: real time    0.1565
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5431: real time    0.5431
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.7861: real time    0.7861

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1044532E-05  (-0.3922937E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6194601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6365
  1.6020  1.6020  3.1651  0.2784  0.6160  0.6160  0.7001  0.7001  0.9532  0.9532
  0.6663  0.6663  0.7603  0.7603  1.0383  1.0902  1.0902  1.1456  1.1456  1.5143
  1.5143  1.8039  1.8039  2.7671  2.7671  2.5470  2.5470  2.0431  2.0431  2.2395
  2.2395  2.5556  2.0048  2.4626  2.3954  2.3954  2.2350  2.2350  2.1593

  free energy =  -0.664964152288E+02  energy without entropy=  -0.665064695323E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1566: real time    0.1566
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5317: real time    0.5317
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6903: real time    0.6903

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.3205396E-06  (-0.2635859E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6194601 magnetization 

  free energy =  -0.664964155493E+02  energy without entropy=  -0.665064699782E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0555: real time    0.0555
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1660: real time    0.1660
    STRESS:  cpu time    0.4432: real time    0.4432
    FORCOR:  cpu time    0.1628: real time    0.1629
    FORHAR:  cpu time    0.0437: real time    0.0437
    MIXING:  cpu time    0.0301: real time    0.0301
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52524

 E6    (eV) :    -0.3618
 E8    (eV) :    -0.1634
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4763.93709  4785.31058 -5631.75501   133.04949    -1.20018     0.72835
  Hartree  4724.38763  4738.31090 -4572.81188    70.35978    -0.56434     0.32032
  E(xc)    -113.65217  -113.75614  -117.86179     0.48401    -0.00307     0.00217
  Local   -9835.36524 -9869.68786  9806.68276  -196.43492     1.71860    -1.01769
  n-local   -18.21018   -19.08661   -20.11368     1.21747    -0.00119    -0.00400
  augment    -2.27105    -2.27154    -2.18966    -0.03821     0.00005    -0.00003
  Kinetic   441.89485   447.03239   528.54159   -14.42161     0.05771    -0.03657
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.16284    -0.19930    -0.00133     0.06528    -0.00080     0.00069
  -------------------------------------------------------------------------------------
  Total     -30.05956   -24.96522    -0.12666    -5.71871     0.00678    -0.00676
  in kB     -85.94779   -71.38182    -0.36214   -16.35122     0.01938    -0.01933
  external pressure =      -52.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.16 kB
  total pressure  =    -52.41 kB
  Total+kin.   -85.897     -70.986      -0.338     -16.345       0.035      -0.009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.02165151 eV

  energy  without entropy=      -67.03170594  energy(sigma->0) =      -67.02416511
  enthalpy is  TOTEN    =       -67.02161653 eV   P V=        0.00003497

 d Force =-0.9073868E-02[-0.112E-01,-0.691E-02]  d Energy =-0.9057833E-02-0.160E-04
 d Force =-0.7328369E+00[-0.750E+00,-0.715E+00]  d Ewald  =-0.7327920E+00-0.449E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.021617  see above
  kinetic energy EKIN   =         0.075588
  kin. lattice  EKIN_LAT=         0.000000  (temperature   73.10 K)
  nose potential ES     =         2.111315
  nose kinetic   EPS    =         3.057118
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777596 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.0368: real time    0.0368
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0392: real time    0.0392
     LOOP+:  cpu time    6.5595: real time    6.5596


--------------------------------------- Iteration    297(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6215: real time    0.6216
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0063: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8440: real time    0.8440

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.5932701E-02  (-0.2800055E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6198719 magnetization 

  free energy =  -0.664904825277E+02  energy without entropy=  -0.665009384486E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1559: real time    0.1559
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6996: real time    0.6996
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0255: real time    0.0255
    --------------------------------------------
      LOOP:  cpu time    0.9371: real time    0.9371

 eigenvalue-minimisations  :   214
 total energy-change (2. order) : 0.2619816E-04  (-0.5294094E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6198415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6343
  1.4311  1.4311  0.3672  0.3672  0.9424  0.9424  0.8578  0.8578  0.7007  0.7007
  0.7952  0.9656  0.9656  0.9722  1.2493  1.2493  1.1387  2.8264  2.7726  2.7726
  2.5081  2.5081  1.7271  1.7271  2.5310  2.4862  2.3366  2.3366  2.3138  2.3138
  1.8676  1.8676  1.9811  1.9811  1.8532  2.1898

  free energy =  -0.664904563295E+02  energy without entropy=  -0.665008387202E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1519: real time    0.1519
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7461: real time    0.7461
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    0.9803: real time    0.9803

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.5158074E-04  (-0.3871510E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6198357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6124
  1.3954  1.3954  0.9252  0.9252  0.6948  0.6948  0.3622  0.3622  2.8320  2.7386
  2.5917  2.5917  2.6853  0.6451  0.8926  0.8926  0.7410  2.5179  2.4106  2.3708
  2.3708  2.2497  2.2497  2.2833  2.0343  2.0343  1.9663  1.9663  1.7355  1.7355
  0.9845  0.9845  1.0207  1.2318  1.2318  1.4571  1.4571

  free energy =  -0.664905079103E+02  energy without entropy=  -0.665008891090E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1528: real time    0.1528
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8392: real time    0.8392
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.0770: real time    1.0770

 eigenvalue-minimisations  :   268
 total energy-change (2. order) :-0.6578912E-06  (-0.1316573E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6198277 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5911
  1.6148  1.6148  0.5220  0.5220  0.8714  0.8714  0.3241  0.6170  0.6170  0.7393
  0.7393  0.7743  0.7743  0.9366  0.9366  1.0132  1.2445  1.3624  1.3624  1.6807
  1.6807  2.8085  2.7715  2.5551  2.5551  2.6645  2.4835  2.4835  2.4619  2.4619
  2.2240  2.2240  2.3027  1.9534  1.9534  2.0134  2.0134  1.7139

  free energy =  -0.664905085682E+02  energy without entropy=  -0.665008884806E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1549: real time    0.1549
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.5375: real time    0.5375
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6959: real time    0.6959

 eigenvalue-minimisations  :   142
 total energy-change (2. order) : 0.3287050E-07  (-0.2461577E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6198277 magnetization 

  free energy =  -0.664905085353E+02  energy without entropy=  -0.665008878738E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0545: real time    0.0545
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1630: real time    0.1630
    STRESS:  cpu time    0.4532: real time    0.4532
    FORCOR:  cpu time    0.1630: real time    0.1630
    FORHAR:  cpu time    0.0438: real time    0.0438
    MIXING:  cpu time    0.0319: real time    0.0319
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52534

 E6    (eV) :    -0.3619
 E8    (eV) :    -0.1635
 % E8        : 31.12
    FORVDW:  cpu time    0.0050: real time    0.0050

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4762.33802  4787.41176 -5631.75249   133.86972    -0.96323     0.39980
  Hartree  4724.08641  4738.98194 -4572.71017    70.68800    -0.45980     0.15766
  E(xc)    -113.67088  -113.76387  -117.87495     0.48599    -0.00239     0.00142
  Local   -9833.63567 -9872.18123  9806.52957  -197.51910     1.38941    -0.53673
  n-local   -18.23505   -19.09463   -20.12959     1.22489    -0.00204    -0.00379
  augment    -2.27260    -2.27517    -2.19117    -0.03854     0.00003    -0.00003
  Kinetic   442.22585   446.89928   528.62109   -14.52787     0.04256    -0.02876
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.16277    -0.20120    -0.00133     0.06510    -0.00071     0.00046
  -------------------------------------------------------------------------------------
  Total     -29.94435   -24.84077    -0.12669    -5.75182     0.00383    -0.00996
  in kB     -85.61838   -71.02598    -0.36223   -16.44588     0.01095    -0.02849
  external pressure =      -52.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.13 kB
  total pressure  =    -52.20 kB
  Total+kin.   -85.586     -70.676      -0.340     -16.444       0.021      -0.028


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.01585073 eV

  energy  without entropy=      -67.02623007  energy(sigma->0) =      -67.01844557
  enthalpy is  TOTEN    =       -67.01581576 eV   P V=        0.00003497

 d Force =-0.5805015E-02[-0.770E-02,-0.391E-02]  d Energy =-0.5800775E-02-0.424E-05
 d Force =-0.5046689E+00[-0.520E+00,-0.489E+00]  d Ewald  =-0.5046303E+00-0.386E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1556: real time    0.1556


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.015816  see above
  kinetic energy EKIN   =         0.066097
  kin. lattice  EKIN_LAT=         0.000000  (temperature   63.92 K)
  nose potential ES     =         2.127632
  nose kinetic   EPS    =         3.044524
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777563 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.0367: real time    0.0367
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0370: real time    0.0370
     LOOP+:  cpu time    5.6926: real time    5.6927


--------------------------------------- Iteration    298(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1567
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6300: real time    0.6300
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8502: real time    0.8503

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2250574E-02  (-0.2504158E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6201237 magnetization 

  free energy =  -0.664882579937E+02  energy without entropy=  -0.664989784398E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1586
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7319: real time    0.7320
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.9748: real time    0.9748

 eigenvalue-minimisations  :   222
 total energy-change (2. order) : 0.1053425E-04  (-0.4964329E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6201132 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5925
  1.1652  1.1652  0.2353  0.6581  0.6581  0.6015  0.6015  0.9317  0.9317  0.8131
  0.8131  0.7751  0.8931  1.3920  1.3920  1.1615  1.3651  1.3651  2.8848  1.6057
  1.7790  1.7790  2.6009  2.6009  2.1885  2.1885  2.6439  2.5536  2.5536  2.5531
  2.1139  2.1139  2.2974  2.2274  2.1360

  free energy =  -0.664882474594E+02  energy without entropy=  -0.664989092713E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1569
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7442: real time    0.7442
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.9837: real time    0.9837

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.3539287E-04  (-0.3524123E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6200939 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5727
  1.2242  1.2242  2.8794  2.6516  2.6516  2.6913  2.5605  2.5074  2.5074  2.1621
  2.1621  2.2661  2.2358  2.1174  2.1174  2.1371  0.2673  0.7108  0.7108  1.8075
  1.8075  1.4999  1.4999  0.5584  0.5584  1.5937  0.8544  0.8544  0.9299  0.9299
  1.2010  1.2010  0.8042  0.8042  0.8308  1.0964

  free energy =  -0.664882828523E+02  energy without entropy=  -0.664989463822E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8393: real time    0.8394
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0319: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time    1.0861: real time    1.0862

 eigenvalue-minimisations  :   266
 total energy-change (2. order) :-0.2437801E-05  (-0.1194096E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6200892 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5616
  2.9116  1.0626  1.0626  2.6587  2.6587  2.6456  2.6456  2.4343  2.4343  2.3872
  2.1703  2.1703  2.2049  2.2049  2.1203  2.1203  0.2768  0.5187  0.5187  0.6779
  0.6779  0.9930  0.9930  1.7799  1.7799  1.2588  1.2588  1.4845  1.4845  1.6619
  0.6315  1.1515  1.1515  0.8532  0.8532  0.8385  1.0439

  free energy =  -0.664882852901E+02  energy without entropy=  -0.664989484319E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1565: real time    0.1565
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5307: real time    0.5309
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.7705: real time    0.7707

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.4057287E-05  (-0.2572156E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6200889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5769
  2.9702  2.9702  1.0795  1.0795  0.2372  0.2372  2.6660  2.6660  1.1122  1.1122
  2.4334  2.4334  2.4582  2.4582  2.4380  2.1881  2.1881  2.2332  2.2332  1.5414
  1.5414  1.9737  1.9737  1.7797  1.7797  0.7486  0.7486  0.5367  0.5367  1.4172
  1.4172  0.8190  0.8190  1.3490  1.1559  0.8272  0.8822  0.8822

  free energy =  -0.664882893474E+02  energy without entropy=  -0.664989524385E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1547: real time    0.1547
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5350: real time    0.5351
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0304: real time    0.0304
    --------------------------------------------
      LOOP:  cpu time    0.7795: real time    0.7795

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2365296E-05  (-0.1593557E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6200887 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5807
  3.0276  3.0276  1.1079  1.1079  0.1829  1.7625  1.7625  2.5963  2.5963  2.4836
  2.4836  2.4765  2.4765  2.4016  2.3159  2.3159  2.1675  2.1675  1.1339  1.1339
  2.0376  1.9777  1.6783  1.6783  1.7566  0.3336  0.7414  0.7414  0.5093  0.5093
  1.2927  1.2927  0.6368  0.8310  0.8310  1.2349  1.1455  0.8028  0.8866

  free energy =  -0.664882917127E+02  energy without entropy=  -0.664989541015E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5585: real time    0.5585
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7196: real time    0.7196

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.8790894E-06  (-0.1291084E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6200887 magnetization 

  free energy =  -0.664882925918E+02  energy without entropy=  -0.664989549914E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0121: real time    0.0121
    FORNL :  cpu time    0.1776: real time    0.1776
    STRESS:  cpu time    0.4501: real time    0.4502
    FORCOR:  cpu time    0.1624: real time    0.1624
    FORHAR:  cpu time    0.0421: real time    0.0421
    MIXING:  cpu time    0.0273: real time    0.0273
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52561

 E6    (eV) :    -0.3621
 E8    (eV) :    -0.1635
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4760.82949  4789.18569 -5631.74773   134.79483    -0.72488     0.08011
  Hartree  4723.77189  4739.51543 -4572.66948    70.92451    -0.35281    -0.00167
  E(xc)    -113.68437  -113.76740  -117.88343     0.48868    -0.00172     0.00069
  Local   -9831.97742 -9874.23885  9806.44875  -198.56535     1.05552    -0.06744
  n-local   -18.24842   -19.10040   -20.14246     1.23044    -0.00269    -0.00377
  augment    -2.27359    -2.27824    -2.19220    -0.03912     0.00001    -0.00002
  Kinetic   442.46165   446.78544   528.68022   -14.66321     0.02733    -0.01999
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.16631    -0.20423    -0.00133     0.06438    -0.00060     0.00022
  -------------------------------------------------------------------------------------
  Total     -29.90474   -24.72021    -0.12531    -5.76484     0.00017    -0.01187
  in kB     -85.50513   -70.68128    -0.35829   -16.48311     0.00048    -0.03395
  external pressure =      -52.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =    -52.06 kB
  Total+kin.   -85.465     -70.379      -0.338     -16.490       0.003      -0.041


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.01390365 eV

  energy  without entropy=      -67.02456605  energy(sigma->0) =      -67.01656925
  enthalpy is  TOTEN    =       -67.01386867 eV   P V=        0.00003497

 d Force =-0.1946063E-02[-0.374E-02,-0.151E-03]  d Energy =-0.1947085E-02 0.102E-05
 d Force =-0.2701875E+00[-0.283E+00,-0.257E+00]  d Ewald  =-0.2701583E+00-0.292E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1535: real time    0.1535


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.013869  see above
  kinetic energy EKIN   =         0.060820
  kin. lattice  EKIN_LAT=         0.000000  (temperature   58.81 K)
  nose potential ES     =         2.143914
  nose kinetic   EPS    =         3.031567
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777568 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.0357: real time    0.0357
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0480: real time    0.0480
     LOOP+:  cpu time    7.3377: real time    7.3381


--------------------------------------- Iteration    299(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1616
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.6375: real time    0.6376
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    0.8651: real time    0.8651

 eigenvalue-minimisations  :   182
 total energy-change (2. order) :-0.1377570E-02  (-0.2350625E-01)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6202597 magnetization 

  free energy =  -0.664896692830E+02  energy without entropy=  -0.665005948314E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1630: real time    0.1630
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7569: real time    0.7569
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    1.0046: real time    1.0046

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.3989140E-04  (-0.4843953E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6202514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5879
  2.9697  2.9697  1.2868  1.2868  2.4903  2.4903  2.5981  2.5981  2.1878  2.1878
  2.4231  2.4231  0.7237  0.7237  2.2486  2.2486  2.0154  2.0154  1.0800  1.0800
  0.4488  0.4488  1.5672  1.5672  0.5554  1.0918  1.0918  0.8154  0.8154  0.8591
  0.8591  1.8093  1.0365  1.3619  1.3619  1.4260

  free energy =  -0.664897091744E+02  energy without entropy=  -0.665006004643E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1647: real time    0.1647
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7228: real time    0.7228
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0272: real time    0.0272
    --------------------------------------------
      LOOP:  cpu time    0.9738: real time    0.9738

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.3560692E-04  (-0.2965812E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6202433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5701
  3.0053  3.0053  1.2845  1.2845  2.5792  2.5792  2.4790  2.4790  2.2006  2.2006
  2.4284  2.4284  2.3570  0.7788  0.7788  0.4862  0.4862  1.1425  1.1425  2.1969
  1.9809  1.9809  1.7583  1.7583  1.4782  1.4782  0.5593  0.5593  1.0650  1.0650
  1.3087  1.3087  0.7818  0.7818  1.0859  0.9095  0.9095

  free energy =  -0.664897447813E+02  energy without entropy=  -0.665006320979E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1627: real time    0.1627
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8334: real time    0.8334
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0822: real time    1.0822

 eigenvalue-minimisations  :   262
 total energy-change (2. order) :-0.7165671E-05  (-0.1321080E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6202394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5697
  3.1648  1.3370  1.3370  2.8708  2.6412  2.6412  2.4722  2.4722  2.4510  2.4510
  2.1537  2.1537  2.3101  2.3101  1.9628  1.9628  1.9390  1.6811  1.6811  0.3421
  0.3421  0.6554  0.6554  1.0809  1.0809  1.4937  1.2967  1.2967  1.3087  1.3087
  0.6859  0.6859  0.6870  0.9021  0.9021  1.1281  0.9016  0.9016

  free energy =  -0.664897519470E+02  energy without entropy=  -0.665006393263E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1619
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5376: real time    0.5376
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0569: real time    0.0569
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.7874: real time    0.7874

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1727001E-05  (-0.4766264E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6202381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5791
  3.2843  2.8409  2.8409  1.2358  1.2358  1.1710  1.1710  2.6124  2.4397  2.4397
  2.4510  2.4510  2.4258  2.1403  2.1403  2.2557  2.2557  1.7931  1.7931  1.9319
  1.9319  1.5869  1.5869  0.3827  0.3827  0.7255  0.7255  0.5846  0.7509  0.7509
  0.9951  0.9951  1.3567  0.8164  0.8164  1.1295  1.1295  1.0132  1.0132

  free energy =  -0.664897536740E+02  energy without entropy=  -0.665006423492E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1597: real time    0.1597
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5621: real time    0.5621
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.8090: real time    0.8091

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1978426E-05  (-0.3069706E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6202371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6035
  2.8776  2.3575  2.3575  0.4453  0.4453  0.9884  0.9884  0.6198  0.6198  0.9905
  0.9905  1.3757  1.3757  2.5977  2.5977  1.9727  1.9727  2.5956  2.5098  2.5098
  2.3542  2.2314  2.2314  2.1038  2.1038  0.7495  0.7495  0.8610  1.0063  1.0063
  1.5959  1.5959  1.3658  1.3658  1.6153

  free energy =  -0.664897556524E+02  energy without entropy=  -0.665006448515E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1605
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5300: real time    0.5301
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0253: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    0.7762: real time    0.7763

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1195887E-05  (-0.9100486E-08)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6202368 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5929
  2.8700  2.8700  2.5200  2.5200  2.5579  2.5579  2.3470  2.3470  2.4677  2.3424
  2.1680  2.0892  2.0892  1.8073  1.8073  0.9483  0.9483  1.7770  1.7770  1.2610
  1.2610  0.4045  0.6323  0.6323  0.5603  1.0261  1.0261  0.7769  0.7769  0.8525
  0.9862  1.0118  1.0118  1.4376  1.4376  1.4402

  free energy =  -0.664897568483E+02  energy without entropy=  -0.665006453559E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5265: real time    0.5265
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6897: real time    0.6897

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.5929769E-07  (-0.4514815E-08)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6202368 magnetization 

  free energy =  -0.664897569076E+02  energy without entropy=  -0.665006455256E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1642: real time    0.1642
    STRESS:  cpu time    0.4388: real time    0.4388
    FORCOR:  cpu time    0.1632: real time    0.1633
    FORHAR:  cpu time    0.0441: real time    0.0441
    MIXING:  cpu time    0.0258: real time    0.0258
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52601

 E6    (eV) :    -0.3623
 E8    (eV) :    -0.1637
 % E8        : 31.12
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.46974  4790.57976 -5631.74153   135.78723    -0.48625    -0.22861
  Hartree  4723.45307  4739.89402 -4572.68386    71.06922    -0.24406    -0.15627
  E(xc)    -113.69297  -113.76734  -117.88747     0.49197    -0.00104    -0.00003
  Local   -9830.45086 -9875.79861  9806.43455  -199.54382     0.71884     0.38650
  n-local   -18.25026   -19.10427   -20.15158     1.23424    -0.00317    -0.00393
  augment    -2.27404    -2.28056    -2.19274    -0.03990    -0.00001    -0.00002
  Kinetic   442.59432   446.69716   528.71409   -14.82191     0.01236    -0.01010
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.17306    -0.20813    -0.00133     0.06321    -0.00048    -0.00001
  -------------------------------------------------------------------------------------
  Total     -29.94172   -24.60560    -0.12752    -5.75975    -0.00381    -0.01246
  in kB     -85.61087   -70.35356    -0.36462   -16.46857    -0.01090    -0.03564
  external pressure =      -52.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.11 kB
  total pressure  =    -52.00 kB
  Total+kin.   -85.542     -70.097      -0.346     -16.486      -0.015      -0.047


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.01577092 eV

  energy  without entropy=      -67.02665954  energy(sigma->0) =      -67.01849308
  enthalpy is  TOTEN    =       -67.01573595 eV   P V=        0.00003497

 d Force = 0.1862859E-02[ 0.343E-04, 0.369E-02]  d Energy = 0.1867275E-02-0.442E-05
 d Force =-0.4053846E-01[-0.518E-01,-0.292E-01]  d Ewald  =-0.4052084E-01-0.176E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.015736  see above
  kinetic energy EKIN   =         0.059495
  kin. lattice  EKIN_LAT=         0.000000  (temperature   57.53 K)
  nose potential ES     =         2.160161
  nose kinetic   EPS    =         3.018470
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777610 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.0370: real time    0.0370
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0378: real time    0.0378
     LOOP+:  cpu time    8.1371: real time    8.1373


--------------------------------------- Iteration    300(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1602: real time    0.1602
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6741: real time    0.6741
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0602: real time    0.0602
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.9029: real time    0.9029

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.4487526E-02  (-0.2320367E-01)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6203145 magnetization 

  free energy =  -0.664942443739E+02  energy without entropy=  -0.665053482333E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1618
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7364: real time    0.7365
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0639: real time    0.0639
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.9916: real time    0.9916

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.9555967E-04  (-0.4721628E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6202956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5949
  3.0947  2.5226  2.5226  2.7595  1.3878  1.3878  2.6710  2.5349  2.5349  2.3157
  2.3157  2.4509  2.3746  2.3746  1.9304  1.9304  2.0861  1.9078  1.5131  1.5131
  1.4882  1.4882  0.3551  1.1988  1.1988  0.4354  0.5851  0.5851  0.9139  0.9139
  0.5695  1.2434  1.2021  0.8492  0.8492  0.9753  0.8142  0.8142

  free energy =  -0.664943399335E+02  energy without entropy=  -0.665054217753E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1643: real time    0.1643
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7216: real time    0.7216
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0680: real time    0.0680
    MIXING:  cpu time    0.0293: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    0.9853: real time    0.9853

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.3372732E-04  (-0.2632888E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6202846 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5816
  3.1168  2.9935  2.4736  2.4736  2.5202  2.5202  2.5683  2.3271  2.3271  2.4419
  2.3788  2.3788  1.4873  1.4873  2.0159  2.0159  2.1086  1.9123  1.4900  1.4900
  1.5036  1.5036  1.1922  1.1922  0.7016  0.7016  0.3894  0.9139  0.9139  0.5335
  0.5713  0.5713  0.5994  1.2925  1.1222  0.8481  0.8481  0.8235  0.9324

  free energy =  -0.664943736608E+02  energy without entropy=  -0.665054552503E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1698: real time    0.1698
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8491: real time    0.8494
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.1075: real time    1.1078

 eigenvalue-minimisations  :   266
 total energy-change (2. order) :-0.9333507E-06  (-0.1077550E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6202840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5930
  1.7760  1.7760  2.7107  2.7107  2.6829  2.4449  2.4449  2.5722  2.5722  2.5255
  0.9964  0.9964  2.2571  2.2571  2.2291  1.9846  1.9846  1.9114  1.6907  1.6907
  0.4317  0.4317  1.2700  1.2700  1.3789  1.2544  1.2544  0.8878  0.8878  0.5421
  0.7117  0.7117  0.7468  0.7468  1.0152

  free energy =  -0.664943745942E+02  energy without entropy=  -0.665054564696E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1671: real time    0.1671
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5351: real time    0.5351
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.7858: real time    0.7858

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2155707E-05  (-0.2032577E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6202837 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6078
  2.2747  2.2747  2.7572  2.7572  2.6425  2.5936  2.5700  2.5700  2.4187  2.4187
  2.2397  2.2397  2.2474  1.9856  1.9856  1.8669  1.8669  1.8449  0.9005  0.9005
  0.4405  0.4405  1.3568  1.3568  1.3228  1.1218  1.1218  0.6611  0.6611  0.9461
  0.9461  0.8034  0.8034  0.7398  0.7398  1.0622

  free energy =  -0.664943767499E+02  energy without entropy=  -0.665054579580E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1630: real time    0.1630
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5252: real time    0.5252
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    0.7723: real time    0.7723

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.3729014E-05  (-0.4454511E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6202852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6030
  2.2677  2.2677  2.9171  2.4719  2.4719  2.6638  2.5598  2.5598  2.5254  2.5254
  2.5046  2.2269  2.2269  2.0116  2.0116  1.9604  1.9604  0.5340  0.5340  0.4855
  0.4855  1.2621  1.2621  0.9822  0.9822  1.2787  1.2787  1.3364  1.3364  0.9602
  0.9602  0.7744  0.7744  0.7684  0.9414  0.9414  1.2992

  free energy =  -0.664943804789E+02  energy without entropy=  -0.665054620040E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1649: real time    0.1650
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5589: real time    0.5589
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0273: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    0.8087: real time    0.8087

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1239408E-05  (-0.1257213E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6202851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6192
  2.2154  2.2154  2.9131  2.4916  2.4916  2.6746  2.6746  2.5820  2.5632  2.5632
  2.4416  2.4416  2.3833  2.0070  2.0070  1.9672  1.9672  1.8258  1.8258  0.9970
  0.9970  0.4368  0.4368  0.6268  0.6268  1.3400  1.3400  1.2581  1.0996  1.0996
  0.9928  0.9928  0.7725  0.7725  0.9469  0.9469  0.7661  0.8275

  free energy =  -0.664943817183E+02  energy without entropy=  -0.665054633883E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5597: real time    0.5597
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0327: real time    0.0327
    --------------------------------------------
      LOOP:  cpu time    0.8089: real time    0.8090

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1679563E-05  (-0.9627114E-08)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6202854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6172
  2.1348  2.1348  2.5581  2.5581  2.8678  2.8678  2.6770  2.4777  2.4777  2.5826
  2.5826  2.5136  2.2342  2.1317  2.1317  1.9781  1.9781  1.7408  1.7408  0.9852
  0.9852  0.4588  0.4588  0.6429  0.6429  1.3436  1.3436  1.3739  1.1671  1.1671
  0.7164  0.7791  0.7791  0.8581  0.8581  0.9801  0.9801  0.9839  1.1973

  free energy =  -0.664943833979E+02  energy without entropy=  -0.665054653428E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5563: real time    0.5563
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0290: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.8021: real time    0.8021

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1251086E-05  (-0.4231092E-08)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6202854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6778
  2.9554  2.7620  2.7620  0.6358  0.6358  1.0102  1.0102  2.7161  2.5750  2.5750
  2.5506  2.5506  2.3810  2.3810  2.2840  2.0667  2.0667  2.0490  2.0490  1.7325
  1.7325  0.5252  0.5252  1.8962  0.7944  0.7944  1.1501  1.1501  0.9649  0.9649
  0.9581  1.0503  1.5338  1.2536  1.6829

  free energy =  -0.664943846490E+02  energy without entropy=  -0.665054667200E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5540: real time    0.5541
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7172: real time    0.7172

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.6626624E-06  (-0.1688849E-08)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6202854 magnetization 

  free energy =  -0.664943853116E+02  energy without entropy=  -0.665054672840E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0555: real time    0.0555
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1668: real time    0.1668
    STRESS:  cpu time    0.4423: real time    0.4424
    FORCOR:  cpu time    0.1630: real time    0.1630
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0241: real time    0.0241
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52651

 E6    (eV) :    -0.3627
 E8    (eV) :    -0.1638
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4758.30785  4791.56020 -5631.73463   136.80124    -0.24824    -0.52494
  Hartree  4723.14707  4740.11712 -4572.75209    71.12450    -0.13449    -0.30470
  E(xc)    -113.69628  -113.76351  -117.88699     0.49568    -0.00036    -0.00074
  Local   -9829.11645 -9876.83332  9806.48817  -200.42231     0.38134     0.82197
  n-local   -18.24180   -19.10705   -20.15794     1.23657    -0.00352    -0.00423
  augment    -2.27397    -2.28201    -2.19280    -0.04082    -0.00002    -0.00000
  Kinetic   442.62382   446.64105   528.72717   -14.99767    -0.00202     0.00090
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.18243    -0.21256    -0.00133     0.06167    -0.00035    -0.00022
  -------------------------------------------------------------------------------------
  Total     -30.04984   -24.49773    -0.12809    -5.74115    -0.00766    -0.01195
  in kB     -85.92000   -70.04513    -0.36623   -16.41539    -0.02191    -0.03418
  external pressure =      -52.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =    -51.99 kB
  Total+kin.   -85.805     -69.830      -0.349     -16.445      -0.034      -0.047


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.02090001 eV

  energy  without entropy=      -67.03198198  energy(sigma->0) =      -67.02367050
  enthalpy is  TOTEN    =       -67.02086503 eV   P V=        0.00003497

 d Force = 0.5129036E-02[ 0.318E-02, 0.707E-02]  d Energy = 0.5129087E-02-0.506E-07
 d Force = 0.1745413E+00[ 0.165E+00, 0.184E+00]  d Ewald  = 0.1745486E+00-0.727E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.020865  see above
  kinetic energy EKIN   =         0.061402
  kin. lattice  EKIN_LAT=         0.000000  (temperature   59.38 K)
  nose potential ES     =         2.176373
  nose kinetic   EPS    =         3.005425
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777665 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     3.416 mean value of <T> :    90.045
 mean temperature <T/S>/<1/S>  :    90.725

    WAVPRE:  cpu time    0.0345: real time    0.0345
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0394: real time    0.0394
     LOOP+:  cpu time    9.8293: real time    9.8299


--------------------------------------- Iteration    301(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1617: real time    0.1617
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6952: real time    0.6952
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.9210: real time    0.9210

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.6780145E-02  (-0.2380622E-01)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6202906 magnetization 

  free energy =  -0.665011647936E+02  energy without entropy=  -0.665124547984E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1567
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7495: real time    0.7495
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0259: real time    0.0259
    --------------------------------------------
      LOOP:  cpu time    0.9881: real time    0.9881

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.1669098E-03  (-0.4656933E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6202555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6785
  3.0918  2.9586  2.6759  2.6759  2.6155  2.6155  2.5886  2.5886  2.4220  2.4220
  2.2476  2.2476  2.2803  2.2088  2.0163  2.0163  1.9861  1.1421  1.1421  0.6072
  0.6072  0.4114  1.5637  1.5637  0.5086  1.6857  1.6021  0.6340  1.2332  1.2332
  0.7222  1.1024  1.1024  0.8471  0.9079  0.9079  0.9245

  free energy =  -0.665013317034E+02  energy without entropy=  -0.665126068734E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1581
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7150: real time    0.7150
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0285: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time    0.9579: real time    0.9580

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.2842677E-04  (-0.2286606E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6202413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6547
  3.0105  3.0105  2.6141  2.6141  0.7257  0.7257  0.4364  0.6184  0.6184  1.2722
  1.2722  0.6091  0.6091  0.9156  0.9156  0.8382  0.9200  0.9200  1.1599  1.1599
  1.1498  2.7583  1.4096  1.6374  1.7295  1.7295  2.1539  2.1539  2.5863  2.5863
  2.5551  2.3988  2.3988  2.0991  2.0991  2.2830  2.2142  1.9706

  free energy =  -0.665013601302E+02  energy without entropy=  -0.665126356512E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1619
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7613: real time    0.7613
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0301: real time    0.0301
    --------------------------------------------
      LOOP:  cpu time    1.0096: real time    1.0096

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.1415850E-05  (-0.9804355E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6202417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6516
  3.2938  1.1077  1.1077  2.9420  2.8539  2.6165  2.6165  0.5802  0.5802  0.3950
  1.1923  1.1923  2.5764  2.5764  2.0199  2.0199  2.4619  2.4619  2.4179  2.3165
  2.3165  2.1244  2.1244  1.9459  1.9459  1.8475  0.5089  0.5859  1.1587  1.1587
  0.7634  0.8379  0.9384  0.9384  0.9273  0.9273  1.1618  1.4370  1.4370

  free energy =  -0.665013615461E+02  energy without entropy=  -0.665126366907E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5287: real time    0.5287
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6882: real time    0.6882

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.4832009E-07  (-0.2273715E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6202417 magnetization 

  free energy =  -0.665013615944E+02  energy without entropy=  -0.665126363631E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0546: real time    0.0546
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1616: real time    0.1616
    STRESS:  cpu time    0.4436: real time    0.4436
    FORCOR:  cpu time    0.1637: real time    0.1637
    FORHAR:  cpu time    0.0438: real time    0.0438
    MIXING:  cpu time    0.0272: real time    0.0272
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52707

 E6    (eV) :    -0.3631
 E8    (eV) :    -0.1640
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4757.38153  4792.11225 -5631.72770   137.78620    -0.01162    -0.80800
  Hartree  4722.86460  4740.18493 -4572.86709    71.09428    -0.02478    -0.44608
  E(xc)    -113.69466  -113.75653  -117.88243     0.49960     0.00030    -0.00142
  Local   -9828.01634 -9877.33379  9806.60197  -201.16598     0.04466     1.23709
  n-local   -18.22414   -19.10928   -20.16154     1.23770    -0.00381    -0.00461
  augment    -2.27342    -2.28261    -2.19243    -0.04183    -0.00004     0.00001
  Kinetic   442.55310   446.62094   528.71935   -15.18280    -0.01551     0.01300
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.19372    -0.21713    -0.00134     0.05987    -0.00021    -0.00041
  -------------------------------------------------------------------------------------
  Total     -30.22069   -24.39886    -0.12886    -5.71294    -0.01100    -0.01041
  in kB     -86.40853   -69.76245    -0.36844   -16.33474    -0.03146    -0.02976
  external pressure =      -52.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =    -52.06 kB
  Total+kin.   -86.240     -69.582      -0.353     -16.373      -0.050      -0.043


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.02843464 eV

  energy  without entropy=      -67.03970941  energy(sigma->0) =      -67.03125333
  enthalpy is  TOTEN    =       -67.02839966 eV   P V=        0.00003497

 d Force = 0.7536673E-02[ 0.542E-02, 0.965E-02]  d Energy = 0.7534630E-02 0.204E-05
 d Force = 0.3673433E+00[ 0.359E+00, 0.376E+00]  d Ewald  = 0.3673431E+00 0.247E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.028400  see above
  kinetic energy EKIN   =         0.065552
  kin. lattice  EKIN_LAT=         0.000000  (temperature   63.39 K)
  nose potential ES     =         2.192550
  nose kinetic   EPS    =         2.992575
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777723 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.0355: real time    0.0355
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    5.7105: real time    5.7107


--------------------------------------- Iteration    302(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6414: real time    0.6414
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8632: real time    0.8633

 eigenvalue-minimisations  :   182
 total energy-change (2. order) :-0.8124546E-02  (-0.2494972E-01)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6201852 magnetization 

  free energy =  -0.665094860922E+02  energy without entropy=  -0.665209850975E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1537: real time    0.1537
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7603: real time    0.7607
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0247: real time    0.0247
    --------------------------------------------
      LOOP:  cpu time    0.9949: real time    0.9954

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.2125111E-03  (-0.4530552E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6201477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6456
  3.2451  2.8312  2.7040  2.7040  2.7392  1.4431  1.4431  2.4976  2.4976  2.4151
  2.4151  2.4403  2.3216  2.0772  2.0772  2.1721  0.3542  0.3542  0.6157  0.6157
  0.4966  1.9188  1.7168  1.7168  0.6569  1.2973  1.2973  0.8578  0.8578  1.4461
  1.4461  1.1065  1.1065  1.3117  0.9766  1.0689

  free energy =  -0.665096986034E+02  energy without entropy=  -0.665211846476E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7530: real time    0.7531
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0266: real time    0.0266
    --------------------------------------------
      LOOP:  cpu time    0.9966: real time    0.9966

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.2961983E-04  (-0.2674253E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6201166 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6272
  3.2301  2.6854  2.6854  2.7817  2.7630  2.4473  2.4473  2.4777  2.4777  2.4439
  2.3230  2.2030  2.0462  2.0462  1.4035  1.4035  1.8141  1.7311  1.7311  1.6365
  1.6365  0.5428  0.5428  0.3858  0.6271  0.6271  0.6395  0.6395  0.7510  1.0592
  1.0592  1.3188  1.3188  1.0778  1.0778  1.0102  1.1162

  free energy =  -0.665097282232E+02  energy without entropy=  -0.665212145694E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7667: real time    0.7670
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0344: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time    1.0156: real time    1.0160

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1655738E-05  (-0.9275788E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6201169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6194
  3.2523  2.8921  2.6887  2.6887  1.4137  1.4137  2.6954  2.4446  2.4446  2.4680
  2.4680  2.4391  2.2355  2.2355  2.0651  2.0651  0.3561  0.5975  0.5975  0.4438
  1.9319  1.6152  1.6152  1.7376  1.7376  0.8815  0.8815  0.6053  0.6539  1.1905
  1.1905  1.0476  1.0476  0.9067  0.9831  0.9831  1.2364  1.3888

  free energy =  -0.665097298790E+02  energy without entropy=  -0.665212152512E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5683: real time    0.5684
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7294: real time    0.7295

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.5061702E-07  (-0.2240659E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6201169 magnetization 

  free energy =  -0.665097299296E+02  energy without entropy=  -0.665212152919E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0555: real time    0.0555
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1621: real time    0.1621
    STRESS:  cpu time    0.4415: real time    0.4415
    FORCOR:  cpu time    0.1758: real time    0.1758
    FORHAR:  cpu time    0.0436: real time    0.0436
    MIXING:  cpu time    0.0282: real time    0.0282
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52765

 E6    (eV) :    -0.3635
 E8    (eV) :    -0.1642
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4756.71557  4792.23931 -5631.72124   138.68995     0.22279    -1.07730
  Hartree  4722.61780  4740.10625 -4573.02302    70.98468     0.08416    -0.57940
  E(xc)    -113.68841  -113.74678  -117.87417     0.50349     0.00095    -0.00208
  Local   -9827.18373 -9877.31466  9806.77000  -201.74208    -0.28920     1.63007
  n-local   -18.19853   -19.11169   -20.16283     1.23800    -0.00404    -0.00501
  augment    -2.27250    -2.28239    -2.19169    -0.04283    -0.00005     0.00003
  Kinetic   442.38856   446.64059   528.69396   -15.36875    -0.02796     0.02604
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.20618    -0.22144    -0.00134     0.05794    -0.00007    -0.00057
  -------------------------------------------------------------------------------------
  Total     -30.44507   -24.30846    -0.12797    -5.67960    -0.01341    -0.00823
  in kB     -87.05008   -69.50396    -0.36590   -16.23941    -0.03835    -0.02354
  external pressure =      -52.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.13 kB
  total pressure  =    -52.18 kB
  Total+kin.   -86.827     -69.348      -0.352     -16.280      -0.062      -0.035


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.03737908 eV

  energy  without entropy=      -67.04886445  energy(sigma->0) =      -67.04025042
  enthalpy is  TOTEN    =       -67.03734411 eV   P V=        0.00003497

 d Force = 0.8947948E-02[ 0.667E-02, 0.112E-01]  d Energy = 0.8944446E-02 0.350E-05
 d Force = 0.5324461E+00[ 0.525E+00, 0.540E+00]  d Ewald  = 0.5324426E+00 0.344E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.037344  see above
  kinetic energy EKIN   =         0.070869
  kin. lattice  EKIN_LAT=         0.000000  (temperature   68.53 K)
  nose potential ES     =         2.208693
  nose kinetic   EPS    =         2.980008
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777774 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.0355: real time    0.0355
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0418: real time    0.0418
     LOOP+:  cpu time    5.7619: real time    5.7630


--------------------------------------- Iteration    303(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1603
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6543: real time    0.6544
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8804: real time    0.8805

 eigenvalue-minimisations  :   182
 total energy-change (2. order) :-0.8533695E-02  (-0.2628740E-01)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6200147 magnetization 

  free energy =  -0.665182635736E+02  energy without entropy=  -0.665299841803E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1890: real time    0.1892
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7372: real time    0.7375
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.0096: real time    1.0101

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.2459273E-03  (-0.4471728E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6199551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6368
  0.3532  0.3780  0.5241  0.5241  0.6733  0.8151  0.8151  1.0099  1.0099  0.9504
  1.0867  1.0867  1.6390  1.6390  1.1796  1.2220  1.4716  1.4716  1.7309  1.7309
  2.0384  2.0384  2.7268  2.7268  2.6853  2.6853  2.2685  2.2685  2.5126  2.5126
  2.5269  2.3584  2.3584  2.1798  2.0912

  free energy =  -0.665185095010E+02  energy without entropy=  -0.665302176305E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1555: real time    0.1556
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7603: real time    0.7604
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0577: real time    0.0577
    MIXING:  cpu time    0.0253: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    1.0009: real time    1.0010

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.2642315E-04  (-0.2497187E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6199278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6151
  0.3533  0.4465  0.4465  2.7222  2.7222  2.6593  2.6593  2.5611  2.5126  2.5126
  2.3797  2.3797  2.2462  2.2462  2.0407  2.0407  2.1532  2.1532  0.6203  0.6203
  0.9787  0.9787  1.5739  1.5739  1.7156  1.7156  1.5695  1.5695  0.7105  0.8579
  0.8579  1.1076  1.1076  0.9729  1.2213  1.1564

  free energy =  -0.665185359241E+02  energy without entropy=  -0.665302442199E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7948: real time    0.7952
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.9549: real time    0.9553

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.3948144E-06  (-0.6729245E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6199278 magnetization 

  free energy =  -0.665185363189E+02  energy without entropy=  -0.665302443402E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1638: real time    0.1639
    STRESS:  cpu time    0.4344: real time    0.4344
    FORCOR:  cpu time    0.1677: real time    0.1677
    FORHAR:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0256: real time    0.0256
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52821

 E6    (eV) :    -0.3638
 E8    (eV) :    -0.1644
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4756.32130  4791.96136 -5631.71561   139.46242     0.45395    -1.33250
  Hartree  4722.41447  4739.89076 -4573.21070    70.80219     0.19150    -0.70386
  E(xc)    -113.67822  -113.73498  -117.86288     0.50713     0.00158    -0.00272
  Local   -9826.63643 -9876.80444  9806.98163  -202.11944    -0.61824     1.99957
  n-local   -18.16630   -19.11491   -20.16213     1.23779    -0.00427    -0.00534
  augment    -2.27132    -2.28143    -2.19065    -0.04378    -0.00008     0.00005
  Kinetic   442.13906   446.70131   528.65259   -15.54622    -0.03917     0.03973
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.21910    -0.22509    -0.00134     0.05598     0.00009    -0.00071
  -------------------------------------------------------------------------------------
  Total     -30.71418   -24.22506    -0.12674    -5.64392    -0.01464    -0.00577
  in kB     -87.81954   -69.26552    -0.36238   -16.13738    -0.04187    -0.01650
  external pressure =      -52.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.14 kB
  total pressure  =    -52.34 kB
  Total+kin.   -87.549     -69.124      -0.349     -16.175      -0.069      -0.026


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.04674266 eV

  energy  without entropy=      -67.05845068  energy(sigma->0) =      -67.04966966
  enthalpy is  TOTEN    =       -67.04670768 eV   P V=        0.00003497

 d Force = 0.9371277E-02[ 0.694E-02, 0.118E-01]  d Energy = 0.9363575E-02 0.770E-05
 d Force = 0.6665899E+00[ 0.660E+00, 0.674E+00]  d Ewald  = 0.6665874E+00 0.258E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.046708  see above
  kinetic energy EKIN   =         0.076341
  kin. lattice  EKIN_LAT=         0.000000  (temperature   73.82 K)
  nose potential ES     =         2.224802
  nose kinetic   EPS    =         2.967755
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777809 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.0355: real time    0.0355
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time    4.9890: real time    4.9902


--------------------------------------- Iteration    304(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1622: real time    0.1623
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.6494: real time    0.6497
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8781: real time    0.8786

 eigenvalue-minimisations  :   182
 total energy-change (2. order) :-0.8106755E-02  (-0.2752518E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6197946 magnetization 

  free energy =  -0.665266426794E+02  energy without entropy=  -0.665385730225E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1639: real time    0.1640
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7115: real time    0.7117
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0285: real time    0.0285
    --------------------------------------------
      LOOP:  cpu time    0.9603: real time    0.9606

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.2729388E-03  (-0.4574803E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6196985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5969
  2.8078  2.8078  2.5879  2.5879  2.5659  2.5659  2.5442  2.3933  2.3933  2.1972
  2.1972  2.2447  2.0635  2.0635  2.0434  1.6982  1.6982  1.8423  0.3500  0.3715
  1.7091  1.5432  1.5432  1.2234  1.2234  0.9759  0.9759  0.6100  0.6100  0.6482
  0.7459  0.7459  0.7669  1.2032  1.1532  1.0053  1.0053  0.9716

  free energy =  -0.665269156182E+02  energy without entropy=  -0.665388358223E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1684: real time    0.1684
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7711: real time    0.7722
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    1.0250: real time    1.0260

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.3132632E-04  (-0.2461933E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6196802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5808
  2.8135  2.8135  0.3561  0.3417  0.6466  0.6466  0.9661  0.9661  1.2074  1.2074
  0.6144  0.7014  0.7014  0.8232  0.8232  0.9552  0.9552  1.1383  1.1383  1.1844
  1.6906  1.6906  1.5793  1.5793  2.0036  2.0036  2.1889  2.1889  2.5832  2.5832
  2.5182  2.5182  2.5449  2.3952  2.3952  2.2484  2.0299  2.0087  1.9029

  free energy =  -0.665269469445E+02  energy without entropy=  -0.665388673005E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1600: real time    0.1600
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7470: real time    0.7473
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0282: real time    0.0282
    --------------------------------------------
      LOOP:  cpu time    0.9920: real time    0.9923

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.2289522E-05  (-0.5280074E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6196768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6119
  0.2730  1.3802  1.3802  0.4048  0.6510  0.6510  1.0554  1.0554  0.5805  0.8769
  0.8769  0.7883  1.0502  1.0502  0.9641  1.4182  1.4182  1.5527  1.5527  1.9141
  1.9141  2.7379  2.4521  2.4521  2.0892  2.0892  2.5892  2.5892  2.5885  2.4422
  2.4422  2.4758  2.2607  2.2607  2.1401

  free energy =  -0.665269492340E+02  energy without entropy=  -0.665388695426E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5297: real time    0.5299
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6902: real time    0.6904

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.7204717E-06  (-0.1569313E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6196768 magnetization 

  free energy =  -0.665269499545E+02  energy without entropy=  -0.665388704641E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0578
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1649: real time    0.1649
    STRESS:  cpu time    0.4394: real time    0.4395
    FORCOR:  cpu time    0.1625: real time    0.1625
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0244: real time    0.0244
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52871

 E6    (eV) :    -0.3642
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4756.19701  4791.31274 -5631.71102   140.05884     0.68057    -1.57323
  Hartree  4722.25736  4739.55061 -4573.41989    70.55267     0.29635    -0.81876
  E(xc)    -113.66481  -113.72175  -117.84927     0.51033     0.00219    -0.00333
  Local   -9826.37553 -9875.84669  9807.22442  -202.27046    -0.94017     2.34446
  n-local   -18.12856   -19.11929   -20.15926     1.23736    -0.00450    -0.00551
  augment    -2.26995    -2.27977    -2.18937    -0.04461    -0.00009     0.00007
  Kinetic   441.81520   446.80199   528.59559   -15.70720    -0.04909     0.05374
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.23186    -0.22772    -0.00134     0.05411     0.00024    -0.00082
  -------------------------------------------------------------------------------------
  Total     -31.01878   -24.14754    -0.12779    -5.60896    -0.01451    -0.00337
  in kB     -88.69047   -69.04385    -0.36539   -16.03741    -0.04149    -0.00964
  external pressure =      -52.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.15 kB
  total pressure  =    -52.55 kB
  Total+kin.   -88.385     -68.907      -0.353     -16.063      -0.070      -0.018


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.05566294 eV

  energy  without entropy=      -67.06758345  energy(sigma->0) =      -67.05864306
  enthalpy is  TOTEN    =       -67.05562796 eV   P V=        0.00003497

 d Force = 0.8924638E-02[ 0.638E-02, 0.115E-01]  d Energy = 0.8920278E-02 0.436E-05
 d Force = 0.7683180E+00[ 0.761E+00, 0.775E+00]  d Ewald  = 0.7683188E+00-0.810E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.055628  see above
  kinetic energy EKIN   =         0.081120
  kin. lattice  EKIN_LAT=         0.000000  (temperature   78.45 K)
  nose potential ES     =         2.240878
  nose kinetic   EPS    =         2.955799
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777831 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.0355: real time    0.0355
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0384: real time    0.0384
     LOOP+:  cpu time    5.6905: real time    5.6931


--------------------------------------- Iteration    305(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1621: real time    0.1623
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6345: real time    0.6346
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0629: real time    0.0629
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    0.8689: real time    0.8691

 eigenvalue-minimisations  :   182
 total energy-change (2. order) :-0.7034065E-02  (-0.2844299E-01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6195214 magnetization 

  free energy =  -0.665339832992E+02  energy without entropy=  -0.665460875584E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1613
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7219: real time    0.7219
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0535: real time    0.0535
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    0.9651: real time    0.9652

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.2971476E-03  (-0.4824082E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6193993 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6033
  0.2551  0.4019  0.4771  0.6483  0.6483  0.8476  0.8476  0.7064  0.8339  0.8339
  1.2960  1.2960  0.8366  1.0342  1.3751  1.3751  1.3191  1.3191  2.8550  1.6620
  1.6620  2.3767  2.3767  1.9043  1.9043  1.9107  2.1119  2.1119  2.0913  2.5003
  2.5003  2.5888  2.5824  2.5824  2.5614  2.2850  2.4029

  free energy =  -0.665342804468E+02  energy without entropy=  -0.665463799662E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1659: real time    0.1659
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7753: real time    0.7757
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0532: real time    0.0532
    MIXING:  cpu time    0.0369: real time    0.0370
    --------------------------------------------
      LOOP:  cpu time    1.0334: real time    1.0339

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.3032418E-04  (-0.2545026E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6193847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5965
  0.3402  0.3402  0.7475  0.7475  0.5796  0.5796  0.9146  0.9146  0.7707  0.7707
  0.7550  1.3236  1.3236  0.8366  1.0301  1.2554  1.2554  1.5728  1.5728  1.5305
  1.5305  2.8674  2.4543  2.4543  2.5900  2.5900  2.5913  2.5577  2.4813  2.4813
  1.9702  1.9702  2.3953  2.1126  2.1126  1.9781  2.2641  2.1030

  free energy =  -0.665343107710E+02  energy without entropy=  -0.665464105046E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1668: real time    0.1669
    SETDIJ:  cpu time    0.0021: real time    0.0020
     EDDAV:  cpu time    0.7080: real time    0.7081
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0569: real time    0.0569
    MIXING:  cpu time    0.0330: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time    0.9669: real time    0.9671

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.4116217E-05  (-0.5586426E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6193815 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6052
  2.9824  0.3513  0.3513  0.6624  0.6624  0.5326  0.8386  0.8386  1.0215  1.0215
  0.6806  0.8061  0.8061  0.8371  1.2924  1.2924  1.0556  1.5454  1.5454  1.4059
  1.4059  1.4669  2.5954  2.5954  1.7329  1.9437  1.9437  2.0867  2.0867  2.1522
  2.1522  2.3125  2.3125  2.6134  2.6134  2.5764  2.5764  2.4900  2.4183

  free energy =  -0.665343148872E+02  energy without entropy=  -0.665464141456E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1746: real time    0.1747
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.5260: real time    0.5260
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0528: real time    0.0528
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    0.7838: real time    0.7840

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2198915E-05  (-0.2027285E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6193816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6381
  0.4378  0.4378  0.6866  0.6866  0.4242  0.9817  0.9817  0.7285  0.7285  1.1591
  1.1591  0.9051  0.9051  2.9436  1.7510  1.7510  1.1780  1.2984  1.5004  2.4327
  2.4327  1.7525  1.7525  2.6594  2.6594  2.6182  2.5517  2.4923  2.3763  2.3763
  2.2162  2.2162  1.9932  1.9932  2.1676

  free energy =  -0.665343170861E+02  energy without entropy=  -0.665464165796E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1556: real time    0.1556
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5218: real time    0.5218
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0529: real time    0.0529
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.7573: real time    0.7573

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1654106E-05  (-0.7008629E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6193816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6437
  0.4183  0.4183  0.4342  0.8087  0.8087  0.8649  0.8649  1.1290  1.1290  0.7546
  0.7546  0.7270  0.8629  1.5971  1.5971  1.1837  2.9182  1.3311  1.4712  2.1083
  2.1083  1.7677  1.7677  2.7533  2.7533  2.0673  2.0673  2.2751  2.2751  2.6328
  2.5445  2.5445  2.4491  2.4491  2.2037  2.3339

  free energy =  -0.665343187402E+02  energy without entropy=  -0.665464183539E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5162: real time    0.5162
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0534: real time    0.0534
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.7564: real time    0.7564

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1328400E-05  (-0.4968971E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6193816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6513
  0.4190  0.4190  0.3906  0.6511  0.6511  0.9763  0.9763  1.2886  1.2886  0.7603
  0.7737  0.9839  0.9839  0.8930  2.8529  2.7761  2.7761  1.6301  1.6301  2.6549
  2.6549  2.1660  2.1660  2.5281  2.5281  2.4378  2.4378  2.3351  2.3351  2.1180
  2.0377  2.0377  1.7946  1.7946  1.1401  1.4838  1.3267

  free energy =  -0.665343200686E+02  energy without entropy=  -0.665464197050E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5170: real time    0.5170
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6770: real time    0.6770

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.5981315E-06  (-0.3165334E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6193816 magnetization 

  free energy =  -0.665343206667E+02  energy without entropy=  -0.665464202666E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0759: real time    0.0760
    FORLOC:  cpu time    0.0187: real time    0.0187
    FORNL :  cpu time    0.1654: real time    0.1654
    STRESS:  cpu time    0.4403: real time    0.4403
    FORCOR:  cpu time    0.1701: real time    0.1702
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0271: real time    0.0271
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52914

 E6    (eV) :    -0.3645
 E8    (eV) :    -0.1647
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4756.32882  4790.33947 -5631.70751   140.44253     0.90110    -1.79896
  Hartree  4722.15180  4739.10493 -4573.64311    70.24395     0.39796    -0.92364
  E(xc)    -113.64861  -113.70742  -117.83374     0.51292     0.00276    -0.00390
  Local   -9826.39566 -9874.50168  9807.49029  -202.17550    -1.25278     2.66376
  n-local   -18.08660   -19.12523   -20.15466     1.23681    -0.00474    -0.00549
  augment    -2.26843    -2.27754    -2.18791    -0.04528    -0.00011     0.00010
  Kinetic   441.42994   446.94074   528.52734   -15.84382    -0.05773     0.06778
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.24394    -0.22905    -0.00134     0.05242     0.00040    -0.00090
  -------------------------------------------------------------------------------------
  Total     -31.35031   -24.07342    -0.12829    -5.57596    -0.01314    -0.00124
  in kB     -89.63838   -68.83194    -0.36682   -15.94306    -0.03757    -0.00355
  external pressure =      -52.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.16 kB
  total pressure  =    -52.79 kB
  Total+kin.   -89.313     -68.690      -0.355     -15.951      -0.066      -0.010


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.06346437 eV

  energy  without entropy=      -67.07556397  energy(sigma->0) =      -67.06648927
  enthalpy is  TOTEN    =       -67.06342939 eV   P V=        0.00003497

 d Force = 0.7808182E-02[ 0.521E-02, 0.104E-01]  d Energy = 0.7801430E-02 0.675E-05
 d Force = 0.8379386E+00[ 0.830E+00, 0.846E+00]  d Ewald  = 0.8379433E+00-0.470E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1606


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.063429  see above
  kinetic energy EKIN   =         0.084592
  kin. lattice  EKIN_LAT=         0.000000  (temperature   81.80 K)
  nose potential ES     =         2.256922
  nose kinetic   EPS    =         2.944084
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777831 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.0356: real time    0.0356
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0376: real time    0.0376
     LOOP+:  cpu time    7.9906: real time    7.9919


--------------------------------------- Iteration    306(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.6087: real time    0.6087
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0533: real time    0.0533
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8303: real time    0.8303

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.5579335E-02  (-0.2894211E-01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6191895 magnetization 

  free energy =  -0.665398994039E+02  energy without entropy=  -0.665521255153E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1800: real time    0.1800
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.7602: real time    0.7602
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0370: real time    0.0370
    --------------------------------------------
      LOOP:  cpu time    1.0357: real time    1.0357

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.3142976E-03  (-0.5019529E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6190740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6346
  3.1623  2.7222  2.7222  2.6769  2.6322  2.5118  2.5118  2.5016  2.4188  2.4188
  2.3616  2.1532  2.1532  1.9462  1.9462  2.0952  2.0952  1.5429  1.5429  0.4654
  0.4654  0.3917  0.6830  0.6830  1.7540  1.7540  1.6174  1.6174  0.9352  0.9352
  0.5932  1.0323  1.0323  1.3213  0.7119  0.8504  0.8504  0.9713  0.9713

  free energy =  -0.665402137014E+02  energy without entropy=  -0.665524420622E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1696: real time    0.1696
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7951: real time    0.7951
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0738: real time    0.0739
    MIXING:  cpu time    0.0732: real time    0.0733
    --------------------------------------------
      LOOP:  cpu time    1.1137: real time    1.1140

 eigenvalue-minimisations  :   244
 total energy-change (2. order) :-0.3475422E-04  (-0.2976058E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6190540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6552
  0.4343  0.4343  0.6493  0.6493  0.8594  0.8594  0.7357  0.7357  0.7646  0.7646
  1.4826  1.4826  1.0948  1.0948  1.1694  1.1694  1.8705  1.8705  1.4281  1.6510
  2.1973  2.1973  2.0491  2.1856  2.1856  2.8218  2.8218  2.7897  2.6209  2.6209
  2.5015  2.5015  2.5451  2.4166  2.2766

  free energy =  -0.665402484557E+02  energy without entropy=  -0.665524770889E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1680: real time    0.1680
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.7567: real time    0.7568
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0568: real time    0.0568
    MIXING:  cpu time    0.0437: real time    0.0437
    --------------------------------------------
      LOOP:  cpu time    1.0275: real time    1.0275

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.2007690E-05  (-0.4422184E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6190521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6462
  0.4197  0.4197  0.8064  0.8064  0.7393  0.7393  0.7568  0.7568  0.8107  0.8107
  0.7847  1.4975  1.4975  1.1003  1.1003  1.2794  1.2794  1.4258  1.6464  2.0461
  2.0461  1.8404  2.0835  2.0835  2.8387  2.8387  2.8627  2.2100  2.2100  2.6274
  2.6274  2.5533  2.5029  2.5029  2.4392  2.2730

  free energy =  -0.665402504634E+02  energy without entropy=  -0.665524790481E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1687: real time    0.1687
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5514: real time    0.5514
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7222: real time    0.7222

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.4981630E-06  (-0.1481387E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6190521 magnetization 

  free energy =  -0.665402509615E+02  energy without entropy=  -0.665524795312E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0549: real time    0.0549
    FORLOC:  cpu time    0.0121: real time    0.0121
    FORNL :  cpu time    0.1643: real time    0.1643
    STRESS:  cpu time    0.4487: real time    0.4487
    FORCOR:  cpu time    0.1643: real time    0.1643
    FORHAR:  cpu time    0.0428: real time    0.0429
    MIXING:  cpu time    0.0261: real time    0.0261
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52948

 E6    (eV) :    -0.3647
 E8    (eV) :    -0.1648
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4756.69244  4789.09637 -5631.70498   140.58692     1.11377    -2.00892
  Hartree  4722.09753  4738.57293 -4573.87203    69.88294     0.49555    -1.01806
  E(xc)    -113.63030  -113.69247  -117.81687     0.51477     0.00330    -0.00443
  Local   -9826.67615 -9872.83721  9807.76909  -201.82229    -1.55364     2.95634
  n-local   -18.04159   -19.13279   -20.14840     1.23623    -0.00498    -0.00523
  augment    -2.26682    -2.27485    -2.18630    -0.04580    -0.00011     0.00014
  Kinetic   440.99718   447.11270   528.45006   -15.95036    -0.06514     0.08153
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25497    -0.22884    -0.00134     0.05099     0.00057    -0.00097
  -------------------------------------------------------------------------------------
  Total     -31.70033   -24.00180    -0.12841    -5.54660    -0.01069     0.00041
  in kB     -90.63918   -68.62716    -0.36717   -15.85912    -0.03057     0.00117
  external pressure =      -53.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.16 kB
  total pressure  =    -53.05 kB
  Total+kin.   -90.310     -68.474      -0.356     -15.844      -0.056      -0.004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.06973057 eV

  energy  without entropy=      -67.08195914  energy(sigma->0) =      -67.07278772
  enthalpy is  TOTEN    =       -67.06969560 eV   P V=        0.00003497

 d Force = 0.6272151E-02[ 0.368E-02, 0.887E-02]  d Energy = 0.6266208E-02 0.594E-05
 d Force = 0.8769484E+00[ 0.869E+00, 0.885E+00]  d Ewald  = 0.8769558E+00-0.739E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1536: real time    0.1536


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.069696  see above
  kinetic energy EKIN   =         0.086418
  kin. lattice  EKIN_LAT=         0.000000  (temperature   83.57 K)
  nose potential ES     =         2.272935
  nose kinetic   EPS    =         2.932530
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777813 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.0357: real time    0.0357
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0416: real time    0.0416
     LOOP+:  cpu time    5.8814: real time    5.8817


--------------------------------------- Iteration    307(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6200: real time    0.6200
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.8431: real time    0.8432

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.4018878E-02  (-0.2899844E-01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6188166 magnetization 

  free energy =  -0.665442693417E+02  energy without entropy=  -0.665565588360E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1554: real time    0.1554
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7187: real time    0.7187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.9579: real time    0.9579

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.3060611E-03  (-0.5135889E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6187104 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6287
  0.6959  0.6959  0.4197  0.4197  1.0525  1.0525  0.5651  0.7293  0.7293  0.7485
  0.7485  0.9612  0.9612  1.0820  1.0820  1.2437  1.4630  1.4630  1.5010  1.5010
  2.9436  2.9436  2.1494  2.1494  1.7824  1.7824  2.3097  2.3097  2.7005  2.7005
  2.6018  2.6018  2.4824  2.4824  2.4630  2.3216  2.0926  1.9585

  free energy =  -0.665445754028E+02  energy without entropy=  -0.665568763963E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1536: real time    0.1536
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8033: real time    0.8034
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0296: real time    0.0296
    --------------------------------------------
      LOOP:  cpu time    1.0411: real time    1.0412

 eigenvalue-minimisations  :   246
 total energy-change (2. order) :-0.3298076E-04  (-0.3084209E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6186982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6175
  2.9550  2.9550  2.7029  2.7029  2.6043  2.6043  2.1736  2.1736  2.4728  2.4728
  2.4862  2.2378  2.2378  2.2720  2.2437  2.2437  1.7134  1.7134  1.5800  1.5800
  0.3767  0.3767  0.7472  0.7472  1.0458  1.0458  1.4022  1.4022  0.6157  0.6157
  0.7787  0.7787  1.0275  1.0275  0.7665  0.7665  1.0900  1.0900  1.2558

  free energy =  -0.665446083836E+02  energy without entropy=  -0.665569090298E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1624: real time    0.1624
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    1.4986: real time    1.5009
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.1710: real time    0.1710
    MIXING:  cpu time    0.0957: real time    0.2116
    --------------------------------------------
      LOOP:  cpu time    1.9301: real time    2.0483

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.1543692E-05  (-0.8117774E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6186942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6400
  0.8669  0.8669  0.3923  0.5221  0.5221  0.6908  0.6908  1.2121  1.2121  0.7340
  0.8852  0.8852  0.9365  1.7533  1.7533  1.4027  1.4027  1.3147  1.3147  2.1277
  2.1277  2.8969  2.0208  2.0208  1.9861  2.7634  2.1053  2.6313  2.6313  2.4210
  2.4210  2.5473  2.4540  2.4540  2.4327

  free energy =  -0.665446099273E+02  energy without entropy=  -0.665569099496E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4841: real time    1.0089
    SETDIJ:  cpu time    0.0061: real time    0.0072
     EDDAV:  cpu time    1.6635: real time    2.1127
       DOS:  cpu time    0.0005: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.1543: real time    3.1325

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.9282367E-06  (-0.1334821E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6186942 magnetization 

  free energy =  -0.665446108555E+02  energy without entropy=  -0.665569110605E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.1519: real time    0.1564
    FORLOC:  cpu time    0.0257: real time    0.0257
    FORNL :  cpu time    0.2472: real time    0.2486
    STRESS:  cpu time    0.7316: real time    0.7325
    FORCOR:  cpu time    0.3511: real time    0.3525
    FORHAR:  cpu time    0.0927: real time    0.0927
    MIXING:  cpu time    0.0697: real time    0.0699
    OFIELD:  cpu time    0.0001: real time    0.0001

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52971

 E6    (eV) :    -0.3649
 E8    (eV) :    -0.1649
 % E8        : 31.12
    FORVDW:  cpu time    0.0060: real time    0.0060

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4757.25507  4787.64414 -5631.70325   140.47677     1.31675    -2.20202
  Hartree  4722.09242  4737.97496 -4574.09890    69.47783     0.58844    -1.10173
  E(xc)    -113.61049  -113.67727  -117.79915     0.51579     0.00380    -0.00493
  Local   -9827.18762 -9870.92683  9808.05127  -201.20879    -1.84042     3.22106
  n-local   -17.99462   -19.14180   -20.14037     1.23555    -0.00521    -0.00472
  augment    -2.26516    -2.27181    -2.18461    -0.04616    -0.00012     0.00018
  Kinetic   440.53114   447.31160   528.36572   -16.02266    -0.07143     0.09468
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26472    -0.22698    -0.00134     0.04987     0.00074    -0.00101
  -------------------------------------------------------------------------------------
  Total     -32.06164   -23.93163    -0.12828    -5.52179    -0.00745     0.00152
  in kB     -91.67226   -68.42651    -0.36680   -15.78819    -0.02131     0.00434
  external pressure =      -53.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.17 kB
  total pressure  =    -53.32 kB
  Total+kin.   -91.353     -68.258      -0.356     -15.747      -0.042      -0.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.07431927 eV

  energy  without entropy=      -67.08661948  energy(sigma->0) =      -67.07739432
  enthalpy is  TOTEN    =       -67.07428430 eV   P V=        0.00003497

 d Force = 0.4594463E-02[ 0.207E-02, 0.712E-02]  d Energy = 0.4588699E-02 0.576E-05
 d Force = 0.8878639E+00[ 0.879E+00, 0.897E+00]  d Ewald  = 0.8878718E+00-0.785E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.3188: real time    0.3191


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.074284  see above
  kinetic energy EKIN   =         0.086542
  kin. lattice  EKIN_LAT=         0.000000  (temperature   83.69 K)
  nose potential ES     =         2.288916
  nose kinetic   EPS    =         2.921047
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777779 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.0626: real time    0.0626
    FEWALD:  cpu time    0.0030: real time    0.0030
    ORTHCH:  cpu time    0.0750: real time    0.0750
     LOOP+:  cpu time    9.0652: real time   10.1800


--------------------------------------- Iteration    308(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3340: real time    0.3357
    SETDIJ:  cpu time    0.0047: real time    0.0047
     EDDAV:  cpu time    0.7286: real time    0.7302
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    1.1287: real time    1.1321

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2604242E-02  (-0.2866373E-01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6184163 magnetization 

  free energy =  -0.665472141690E+02  energy without entropy=  -0.665595086481E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7195: real time    0.7212
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0535: real time    0.0536
    MIXING:  cpu time    0.0269: real time    0.0269
    --------------------------------------------
      LOOP:  cpu time    0.9592: real time    0.9609

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.2709422E-03  (-0.5129907E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6183248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6525
  0.2707  0.8833  0.8833  2.9407  1.9207  1.9207  2.8037  2.0825  2.0825  2.6036
  2.6036  2.4808  2.4808  2.4965  2.4965  2.5271  2.3318  2.3318  2.2664  2.0985
  1.8032  1.8032  1.3917  1.3917  0.5798  0.5798  0.6160  0.7200  0.7200  1.2412
  1.2412  0.7869  0.9061  0.9061  1.0257  1.3501  1.5752

  free energy =  -0.665474851112E+02  energy without entropy=  -0.665597999540E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7854: real time    0.7856
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.0290: real time    1.0292

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.3683142E-04  (-0.3151350E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6183206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6388
  2.9816  2.7924  2.7924  0.8835  0.8835  0.2623  2.7276  2.4419  2.4419  2.5299
  2.4966  2.4966  2.3825  2.2419  2.2419  2.0440  2.0440  1.7823  1.7823  2.0576
  1.7385  1.7385  1.7615  1.2664  1.2664  1.4171  1.4171  1.4254  0.5481  0.5481
  0.6701  0.6701  0.6868  0.8374  0.8374  1.0457  1.0457  1.0480

  free energy =  -0.665475219426E+02  energy without entropy=  -0.665598364888E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.9624: real time    0.9630
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0974: real time    0.0977
    MIXING:  cpu time    0.0678: real time    0.0686
    --------------------------------------------
      LOOP:  cpu time    1.2908: real time    1.2925

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.5132389E-05  (-0.1013155E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6183180 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6301
  3.0275  0.8650  0.8650  2.8086  2.8086  1.7705  1.7705  2.6784  2.4475  2.4475
  2.5369  2.5369  2.5226  1.9342  1.9342  2.3317  2.3317  2.1808  2.0589  2.0589
  1.8219  1.8219  1.3093  1.3093  1.4608  1.4608  0.3462  1.3597  0.4585  0.5884
  0.5884  1.0489  1.0489  0.6773  0.7872  0.7872  0.8486  0.8486  1.0861

  free energy =  -0.665475270750E+02  energy without entropy=  -0.665598410316E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   5)  ---------------------------------------


    POTLOK:  cpu time    0.2531: real time    0.2560
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.5873: real time    0.5876
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.9263: real time    0.9295

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.1828458E-05  (-0.1349346E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6183179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6539
  3.2779  0.9252  0.9252  2.0620  2.0620  2.7278  2.7278  2.6707  2.5063  2.4581
  2.4581  2.3659  2.2893  2.2893  2.1856  2.1856  0.4056  0.4056  2.0866  1.8449
  1.8449  1.6840  1.6840  0.5917  0.5917  0.6497  1.0857  1.0857  1.4519  1.0578
  1.0578  1.1399  1.1399  0.9325  1.0303

  free energy =  -0.665475289035E+02  energy without entropy=  -0.665598427887E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2355: real time    0.2369
    SETDIJ:  cpu time    0.0045: real time    0.0054
     EDDAV:  cpu time    0.8426: real time    0.8438
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    1.0830: real time    1.0865

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.9843998E-06  (-0.4737016E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6183179 magnetization 

  free energy =  -0.665475298879E+02  energy without entropy=  -0.665598437174E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.1303: real time    0.1304
    FORLOC:  cpu time    0.0154: real time    0.0154
    FORNL :  cpu time    0.1964: real time    0.1964
    STRESS:  cpu time    0.5856: real time    0.5858
    FORCOR:  cpu time    0.1636: real time    0.1636
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0244: real time    0.0244
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52982

 E6    (eV) :    -0.3649
 E8    (eV) :    -0.1649
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4757.97757  4786.04656 -5631.70206   140.10865     1.50824    -2.37697
  Hartree  4722.13312  4737.33292 -4574.31768    69.03604     0.67597    -1.17443
  E(xc)    -113.58982  -113.66220  -117.78107     0.51592     0.00427    -0.00538
  Local   -9827.89341 -9868.84824  9808.32914  -200.34182    -2.11086     3.45665
  n-local   -17.94681   -19.15210   -20.13063     1.23464    -0.00542    -0.00399
  augment    -2.26345    -2.26850    -2.18288    -0.04636    -0.00014     0.00022
  Kinetic   440.04634   447.53052   528.27669   -16.05793    -0.07669     0.10698
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.27306    -0.22346    -0.00134     0.04909     0.00092    -0.00104
  -------------------------------------------------------------------------------------
  Total     -32.42717   -23.86215    -0.12747    -5.50178    -0.00371     0.00204
  in kB     -92.71739   -68.22785    -0.36446   -15.73097    -0.01060     0.00584
  external pressure =      -53.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.17 kB
  total pressure  =    -53.60 kB
  Total+kin.   -92.418     -68.043      -0.353     -15.665      -0.027      -0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.07735425 eV

  energy  without entropy=      -67.08966808  energy(sigma->0) =      -67.08043271
  enthalpy is  TOTEN    =       -67.07731928 eV   P V=        0.00003497

 d Force = 0.3037107E-02[ 0.644E-03, 0.543E-02]  d Energy = 0.3034976E-02 0.213E-05
 d Force = 0.8738771E+00[ 0.864E+00, 0.884E+00]  d Ewald  = 0.8738839E+00-0.685E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1617


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.077319  see above
  kinetic energy EKIN   =         0.085164
  kin. lattice  EKIN_LAT=         0.000000  (temperature   82.36 K)
  nose potential ES     =         2.304866
  nose kinetic   EPS    =         2.909550
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777739 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.0367: real time    0.0367
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0371: real time    0.0371
     LOOP+:  cpu time    7.8208: real time    7.8349


--------------------------------------- Iteration    309(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1666: real time    0.1666
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7180: real time    0.7180
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0748: real time    0.0840
    MIXING:  cpu time    0.0100: real time    0.0100
    --------------------------------------------
      LOOP:  cpu time    0.9717: real time    0.9809

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1511139E-02  (-0.2803785E-01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6180032 magnetization 

  free energy =  -0.665490400424E+02  energy without entropy=  -0.665612830588E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1687: real time    0.1687
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.8205: real time    0.8206
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    1.0727: real time    1.0728

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.2331435E-03  (-0.5032438E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6179274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6415
  3.4087  0.2326  0.8977  0.8977  1.9320  1.9320  0.5305  0.5795  0.5795  0.6588
  0.8069  1.0053  1.0053  0.9125  0.9125  1.0924  1.1153  1.1153  1.3664  1.3664
  1.8295  1.8295  1.6242  1.6242  2.2297  2.2297  1.9401  2.7804  2.7804  2.3206
  2.3206  2.6256  2.5098  2.5098  2.3157  2.4585  2.4585

  free energy =  -0.665492731859E+02  energy without entropy=  -0.665615464193E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1639: real time    0.1639
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7423: real time    0.7424
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.9907: real time    0.9908

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.3707371E-04  (-0.3152301E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6179337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6276
  3.3638  2.8196  2.8196  0.2467  0.9047  0.9047  2.0473  2.0473  2.2502  2.2502
  2.5395  2.5395  2.5176  2.5176  2.4522  2.2657  2.2657  2.3036  0.5432  0.5432
  0.8052  0.8052  0.6247  0.6638  0.6638  2.0201  1.7193  1.7193  1.0346  1.0346
  1.6960  1.6960  0.9758  1.0776  1.2313  1.2313  1.3545  1.3545

  free energy =  -0.665493102596E+02  energy without entropy=  -0.665615829689E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1629: real time    0.1629
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8239: real time    0.8244
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0535: real time    0.0535
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    1.0713: real time    1.0718

 eigenvalue-minimisations  :   252
 total energy-change (2. order) :-0.3344483E-05  (-0.1187156E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6179307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6060
  3.4068  2.8316  2.8316  2.0450  2.0450  2.5583  2.5583  2.5527  2.5015  2.4359
  2.2058  2.2058  2.2915  2.2915  2.2056  0.9119  0.9119  1.9969  1.9969  1.7126
  1.7126  0.2850  0.4277  0.5602  0.5602  0.7826  0.7826  0.6199  0.6682  0.6682
  1.6673  1.1413  1.1413  0.9441  1.0766  1.2133  1.2133  1.3363  1.3363

  free energy =  -0.665493136041E+02  energy without entropy=  -0.665615864467E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1669: real time    0.1669
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5492: real time    0.5495
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0311: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time    0.8046: real time    0.8049

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1889291E-05  (-0.1680559E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6179305 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6697
  3.1859  3.0250  0.4566  0.4566  0.4706  0.4706  0.7577  0.7577  2.5024  2.5024
  0.5765  1.1019  1.1019  0.8773  0.8773  1.0785  1.0785  1.2367  1.2367  1.4877
  1.4877  2.8030  2.1471  2.1471  1.8558  1.8558  2.1082  2.1082  2.2273  2.2273
  2.2570  2.5353  2.5353  2.4534  2.4534

  free energy =  -0.665493154934E+02  energy without entropy=  -0.665615882163E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1652: real time    0.1652
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5535: real time    0.5535
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    0.8005: real time    0.8005

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1135284E-05  (-0.1014021E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6179304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6761
  3.1860  3.0988  0.4153  0.4153  0.6030  0.6030  0.8242  0.8242  0.5975  0.6705
  1.0876  1.0876  0.9061  0.9061  1.0788  1.1462  2.8214  2.4292  2.4292  1.6016
  1.6016  1.5565  1.6327  1.6327  2.1239  2.1239  1.9362  1.9362  2.6297  2.0905
  2.4518  2.4518  2.3449  2.3449  2.2855  2.4659

  free energy =  -0.665493166287E+02  energy without entropy=  -0.665615892689E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1636: real time    0.1637
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5431: real time    0.5431
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7087: real time    0.7087

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2087559E-06  (-0.4089674E-08)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6179304 magnetization 

  free energy =  -0.665493168374E+02  energy without entropy=  -0.665615895623E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0547: real time    0.0547
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1621: real time    0.1621
    STRESS:  cpu time    0.4401: real time    0.4401
    FORCOR:  cpu time    0.1652: real time    0.1652
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0256: real time    0.0256
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52983

 E6    (eV) :    -0.3649
 E8    (eV) :    -0.1649
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4758.81669  4784.36804 -5631.70114   139.49063     1.68661    -2.53229
  Hartree  4722.21141  4736.66564 -4574.52125    68.56566     0.75766    -1.23617
  E(xc)    -113.56886  -113.64751  -117.76305     0.51517     0.00469    -0.00579
  Local   -9828.74820 -9866.67620  9808.59388  -199.23739    -2.36303     3.66209
  n-local   -17.89912   -19.16337   -20.11921     1.23331    -0.00559    -0.00307
  augment    -2.26171    -2.26502    -2.18114    -0.04641    -0.00015     0.00024
  Kinetic   439.55619   447.76141   528.18437   -16.05465    -0.08115     0.11825
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.27996    -0.21838    -0.00134     0.04867     0.00110    -0.00105
  -------------------------------------------------------------------------------------
  Total     -32.79120   -23.79304    -0.12653    -5.48502     0.00015     0.00222
  in kB     -93.75826   -68.03025    -0.36178   -15.68306     0.00041     0.00634
  external pressure =      -54.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.16 kB
  total pressure  =    -53.89 kB
  Total+kin.   -93.486     -67.830      -0.351     -15.596      -0.010      -0.003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.07914512 eV

  energy  without entropy=      -67.09141785  energy(sigma->0) =      -67.08221330
  enthalpy is  TOTEN    =       -67.07911015 eV   P V=        0.00003497

 d Force = 0.1795189E-02[-0.436E-03, 0.403E-02]  d Energy = 0.1790870E-02 0.432E-05
 d Force = 0.8384773E+00[ 0.827E+00, 0.849E+00]  d Ewald  = 0.8384811E+00-0.383E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1639: real time    0.1639


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.079110  see above
  kinetic energy EKIN   =         0.082661
  kin. lattice  EKIN_LAT=         0.000000  (temperature   79.94 K)
  nose potential ES     =         2.320784
  nose kinetic   EPS    =         2.897972
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777693 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.0356: real time    0.0356
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    7.5675: real time    7.5779


--------------------------------------- Iteration    310(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1637: real time    0.1637
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6215: real time    0.6215
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.8499: real time    0.8499

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.8354350E-03  (-0.2726853E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6175864 magnetization 

  free energy =  -0.665501520636E+02  energy without entropy=  -0.665622909142E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1664: real time    0.1665
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.7064: real time    0.7065
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.9567: real time    0.9568

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.1941652E-03  (-0.4896162E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6175253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6617
  3.2142  3.0854  0.4421  0.4421  0.5613  0.5613  0.5164  0.8668  0.8668  2.9295
  0.6965  0.8208  0.8208  1.1030  1.1030  0.9384  1.0189  1.1336  2.1481  2.1481
  2.6244  2.6244  2.3143  2.3143  2.4931  2.4931  2.4116  2.4116  2.2262  2.2262
  2.1039  1.8435  1.8435  1.5533  1.5533  1.4822  1.4822  1.7255

  free energy =  -0.665503462288E+02  energy without entropy=  -0.665625256896E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1567
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7171: real time    0.7171
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0297: real time    0.0297
    --------------------------------------------
      LOOP:  cpu time    0.9607: real time    0.9607

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.4095502E-04  (-0.3094760E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6175390 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6480
  3.2445  3.0884  2.9346  0.4326  0.4326  0.8517  0.8517  0.5469  0.5469  0.5145
  0.6318  0.7999  0.7999  0.9863  0.9863  0.9554  1.2101  1.2101  1.1208  1.1947
  1.5663  1.5663  1.4905  2.1509  2.1509  2.6247  2.6247  2.3258  2.3258  2.4788
  2.4788  2.4303  2.4303  2.0740  2.0740  2.3013  2.1209  1.7606  1.9575

  free energy =  -0.665503871838E+02  energy without entropy=  -0.665625669316E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1569
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8783: real time    0.8783
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0297: real time    0.0297
    --------------------------------------------
      LOOP:  cpu time    1.1219: real time    1.1219

 eigenvalue-minimisations  :   274
 total energy-change (2. order) :-0.2480848E-05  (-0.1292681E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6175374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6551
  0.8502  0.8502  0.4504  0.4504  0.5712  0.5712  0.5265  0.6467  0.7928  0.7928
  0.9798  1.1169  1.3135  1.3135  2.9028  2.8156  2.7525  2.7525  1.9405  1.9405
  2.0585  2.0585  2.3907  2.3907  2.4883  2.4883  2.4294  2.4294  1.4529  2.2639
  2.0904  1.6021  1.7143  1.9299  1.8117

  free energy =  -0.665503896647E+02  energy without entropy=  -0.665625692960E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1560: real time    0.1560
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5451: real time    0.5451
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7030: real time    0.7030

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1099661E-06  (-0.1173506E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6175374 magnetization 

  free energy =  -0.665503897747E+02  energy without entropy=  -0.665625693738E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0554: real time    0.0554
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1646: real time    0.1646
    STRESS:  cpu time    0.4369: real time    0.4369
    FORCOR:  cpu time    0.1666: real time    0.1666
    FORHAR:  cpu time    0.0443: real time    0.0443
    MIXING:  cpu time    0.0244: real time    0.0244
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52973

 E6    (eV) :    -0.3649
 E8    (eV) :    -0.1649
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.72721  4782.67153 -5631.70023   138.64115     1.85044    -2.66651
  Hartree  4722.31838  4735.99344 -4574.70432    68.07570     0.83309    -1.28704
  E(xc)    -113.54827  -113.63359  -117.74560     0.51358     0.00508    -0.00614
  Local   -9829.70329 -9864.48599  9808.83828  -197.92144    -2.59528     3.83640
  n-local   -17.85250   -19.17511   -20.10610     1.23136    -0.00568    -0.00203
  augment    -2.25994    -2.26147    -2.17943    -0.04632    -0.00017     0.00027
  Kinetic   439.07402   447.99590   528.09006   -16.01325    -0.08497     0.12839
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.28546    -0.21198    -0.00134     0.04859     0.00128    -0.00106
  -------------------------------------------------------------------------------------
  Total     -33.14750   -23.72489    -0.12634    -5.47063     0.00378     0.00227
  in kB     -94.77701   -67.83541    -0.36125   -15.64191     0.01082     0.00650
  external pressure =      -54.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.16 kB
  total pressure  =    -54.17 kB
  Total+kin.   -94.534     -67.623      -0.350     -15.540       0.006      -0.005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.08011721 eV

  energy  without entropy=      -67.09229681  energy(sigma->0) =      -67.08316211
  enthalpy is  TOTEN    =       -67.08008224 eV   P V=        0.00003497

 d Force = 0.9754643E-03[-0.108E-02, 0.303E-02]  d Energy = 0.9720939E-03 0.337E-05
 d Force = 0.7850707E+00[ 0.774E+00, 0.797E+00]  d Ewald  = 0.7850713E+00-0.522E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.080082  see above
  kinetic energy EKIN   =         0.079495
  kin. lattice  EKIN_LAT=         0.000000  (temperature   76.87 K)
  nose potential ES     =         2.336670
  nose kinetic   EPS    =         2.886266
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777651 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     3.676 mean value of <T> :    77.242
 mean temperature <T/S>/<1/S>  :    77.149

    WAVPRE:  cpu time    0.0352: real time    0.0352
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0391: real time    0.0391
     LOOP+:  cpu time    5.7369: real time    5.7371


--------------------------------------- Iteration    311(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1601
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6269: real time    0.6269
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8503: real time    0.8503

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.5684929E-03  (-0.2648338E-01)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6171797 magnetization 

  free energy =  -0.665509581575E+02  energy without entropy=  -0.665629431306E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1561: real time    0.1561
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7452: real time    0.7452
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.9869: real time    0.9870

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1672402E-03  (-0.4772700E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6171301 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6600
  0.4391  0.4391  0.3517  1.0076  1.0076  0.6127  0.6127  0.7025  0.7025  0.7712
  0.8132  1.1661  1.1661  2.9998  1.0800  1.2970  1.2970  2.8313  2.8313  1.5134
  1.9869  1.9869  1.7950  1.7950  1.9136  1.9136  2.1915  2.1915  2.7284  2.0053
  2.5346  2.5346  2.4868  2.4868  2.4092  2.4092  2.4107

  free energy =  -0.665511253978E+02  energy without entropy=  -0.665631620753E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1571
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7198: real time    0.7198
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.9620: real time    0.9620

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.3538639E-04  (-0.3091970E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6171488 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6430
  0.6303  0.6303  0.3721  0.3721  0.5878  0.5878  0.6680  0.6680  1.1019  1.1019
  0.7948  0.7948  1.1705  1.1705  3.0383  1.0780  1.2789  1.2789  2.8386  2.8386
  1.5240  1.7798  1.7798  2.0345  2.0345  2.7287  2.2106  2.2106  2.5488  2.5488
  2.5078  2.5078  2.4132  2.4132  2.3760  1.9269  1.9269  1.9580

  free energy =  -0.665511607841E+02  energy without entropy=  -0.665631985780E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1554: real time    0.1554
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8500: real time    0.8501
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0293: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    1.0926: real time    1.0926

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.1840576E-05  (-0.1211072E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6171476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6350
  0.7079  0.7079  0.3878  0.3878  0.4619  0.5468  0.5468  0.7058  0.7058  1.0847
  1.0847  0.7674  0.8066  3.0702  1.0806  1.4706  1.4706  1.2916  1.2916  1.5036
  1.7488  1.7488  2.2758  2.2758  2.8522  2.7690  2.7690  1.9675  1.9675  2.5883
  2.5883  1.9253  1.9253  2.0754  2.5064  2.5064  2.3997  2.3997  2.3947

  free energy =  -0.665511626247E+02  energy without entropy=  -0.665632000530E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1565: real time    0.1565
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.4923: real time    0.4923
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6508: real time    0.6508

 eigenvalue-minimisations  :   124
 total energy-change (2. order) :-0.3086461E-07  (-0.2182750E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6171476 magnetization 

  free energy =  -0.665511626556E+02  energy without entropy=  -0.665631998050E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0540: real time    0.0540
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1649: real time    0.1650
    STRESS:  cpu time    0.4449: real time    0.4449
    FORCOR:  cpu time    0.1626: real time    0.1626
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0271: real time    0.0271
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52954

 E6    (eV) :    -0.3647
 E8    (eV) :    -0.1648
 % E8        : 31.12
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4760.66389  4781.01692 -5631.69914   137.58766     1.99862    -2.77830
  Hartree  4722.44406  4735.33677 -4574.86323    67.57526     0.90181    -1.32715
  E(xc)    -113.52865  -113.62073  -117.72915     0.51122     0.00542    -0.00645
  Local   -9830.70758 -9862.35098  9809.05674  -196.42722    -2.80615     3.97874
  n-local   -17.80799   -19.18678   -20.09150     1.22864    -0.00571    -0.00091
  augment    -2.25814    -2.25793    -2.17779    -0.04607    -0.00018     0.00029
  Kinetic   438.61276   448.22529   527.99528   -15.93550    -0.08832     0.13723
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.28965    -0.20458    -0.00134     0.04882     0.00146    -0.00105
  -------------------------------------------------------------------------------------
  Total     -33.48894   -23.65968    -0.12778    -5.45719     0.00696     0.00239
  in kB     -95.75328   -67.64896    -0.36535   -15.60347     0.01991     0.00684
  external pressure =      -54.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.15 kB
  total pressure  =    -54.44 kB
  Total+kin.   -95.539     -67.427      -0.354     -15.494       0.020      -0.007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.08069813 eV

  energy  without entropy=      -67.09273528  energy(sigma->0) =      -67.08370742
  enthalpy is  TOTEN    =       -67.08066316 eV   P V=        0.00003497

 d Force = 0.5835608E-03[-0.132E-02, 0.248E-02]  d Energy = 0.5809205E-03 0.264E-05
 d Force = 0.7168469E+00[ 0.705E+00, 0.729E+00]  d Ewald  = 0.7168437E+00 0.316E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1738: real time    0.1739


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.080663  see above
  kinetic energy EKIN   =         0.076110
  kin. lattice  EKIN_LAT=         0.000000  (temperature   73.60 K)
  nose potential ES     =         2.352524
  nose kinetic   EPS    =         2.874412
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777617 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.0433: real time    0.0433
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0470: real time    0.0471
     LOOP+:  cpu time    5.7222: real time    5.7226


--------------------------------------- Iteration    312(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1692: real time    0.1693
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6267: real time    0.6268
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8587: real time    0.8589

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.6126455E-03  (-0.2578387E-01)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6167917 magnetization 

  free energy =  -0.665517752702E+02  energy without entropy=  -0.665635598042E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1642: real time    0.1642
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.7656: real time    0.7677
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0531: real time    0.0531
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.0131: real time    1.0152

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1527357E-03  (-0.4745184E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6167544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6665
  0.2064  0.5425  0.5425  0.6843  0.6843  0.6509  0.6509  0.7404  0.7404  0.8619
  0.8619  1.1234  1.2543  1.4467  1.4467  1.5320  1.6636  1.6636  1.9724  1.9724
  2.8731  2.7248  2.7248  2.1751  2.1751  2.1728  2.1728  2.0213  2.6265  2.6265
  2.5847  2.3358  2.3358  2.4844  2.4153  2.3042

  free energy =  -0.665519280059E+02  energy without entropy=  -0.665637756253E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6763: real time    0.6763
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0530: real time    0.0530
    MIXING:  cpu time    0.0272: real time    0.0272
    --------------------------------------------
      LOOP:  cpu time    0.9172: real time    0.9172

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.2873287E-04  (-0.2747916E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6167738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6475
  0.2698  0.4606  0.4606  0.7079  0.7079  0.5725  0.8653  0.8653  0.7016  0.7016
  0.7624  0.8610  1.9396  1.9396  1.2615  1.2615  1.3945  1.4899  1.4899  1.6541
  1.6541  2.8515  2.7315  2.7315  2.3611  2.3611  2.0859  2.0859  2.0632  2.6084
  2.6084  2.6167  2.3020  2.3020  2.2958  2.4843  2.4453

  free energy =  -0.665519567388E+02  energy without entropy=  -0.665638049480E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1549: real time    0.1549
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8509: real time    0.8509
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0540
    MIXING:  cpu time    0.0297: real time    0.0297
    --------------------------------------------
      LOOP:  cpu time    1.0914: real time    1.0915

 eigenvalue-minimisations  :   268
 total energy-change (2. order) :-0.2870646E-05  (-0.1257097E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6167729 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6304
  0.2302  0.5525  0.5525  0.6244  0.6244  0.7747  0.7747  0.5944  0.5944  0.7468
  0.7468  1.0574  1.0574  1.1177  1.9129  1.9129  1.3805  1.3805  1.5085  1.5085
  1.6790  1.6790  2.7778  2.7778  2.8075  2.3712  2.3712  2.6371  2.6032  2.6032
  2.1561  2.1561  2.4690  2.4470  2.2898  2.1013  2.1895  2.1895

  free energy =  -0.665519596094E+02  energy without entropy=  -0.665638083095E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5231: real time    0.5231
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6831: real time    0.6831

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.3275591E-06  (-0.1310257E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6167729 magnetization 

  free energy =  -0.665519599370E+02  energy without entropy=  -0.665638080982E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1618: real time    0.1619
    STRESS:  cpu time    0.4434: real time    0.4434
    FORCOR:  cpu time    0.1625: real time    0.1625
    FORHAR:  cpu time    0.0428: real time    0.0428
    MIXING:  cpu time    0.0286: real time    0.0286
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52927

 E6    (eV) :    -0.3645
 E8    (eV) :    -0.1647
 % E8        : 31.12
    FORVDW:  cpu time    0.0055: real time    0.0055

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.58294  4779.45977 -5631.69772   136.36485     2.13029    -2.86666
  Hartree  4722.58277  4734.71901 -4574.99903    67.07417     0.96353    -1.35677
  E(xc)    -113.51023  -113.60890  -117.71381     0.50818     0.00573    -0.00670
  Local   -9831.71512 -9860.34372  9809.24950  -194.79496    -2.99453     4.08872
  n-local   -17.76667   -19.19815   -20.07619     1.22506    -0.00565     0.00021
  augment    -2.25634    -2.25452    -2.17625    -0.04570    -0.00018     0.00032
  Kinetic   438.18446   448.44302   527.90501   -15.82465    -0.09130     0.14470
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.29265    -0.19663    -0.00133     0.04931     0.00164    -0.00104
  -------------------------------------------------------------------------------------
  Total     -33.80849   -23.59776    -0.12746    -5.44374     0.00954     0.00278
  in kB     -96.66695   -67.47190    -0.36443   -15.56500     0.02728     0.00795
  external pressure =      -54.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.14 kB
  total pressure  =    -54.69 kB
  Total+kin.   -96.477     -67.245      -0.354     -15.457       0.031      -0.008


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.08123184 eV

  energy  without entropy=      -67.09308000  energy(sigma->0) =      -67.08419388
  enthalpy is  TOTEN    =       -67.08119686 eV   P V=        0.00003497

 d Force = 0.5382003E-03[-0.123E-02, 0.231E-02]  d Energy = 0.5337009E-03 0.450E-05
 d Force = 0.6366935E+00[ 0.625E+00, 0.649E+00]  d Ewald  = 0.6366874E+00 0.614E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.081197  see above
  kinetic energy EKIN   =         0.072851
  kin. lattice  EKIN_LAT=         0.000000  (temperature   70.45 K)
  nose potential ES     =         2.368345
  nose kinetic   EPS    =         2.862410
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777592 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    5.7134: real time    5.7159


--------------------------------------- Iteration    313(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1639: real time    0.1640
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.6255: real time    0.6255
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8526: real time    0.8528

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.8323547E-03  (-0.2521145E-01)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6164332 magnetization 

  free energy =  -0.665527919642E+02  energy without entropy=  -0.665643347430E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1570
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7538: real time    0.7538
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9939: real time    0.9940

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1410180E-03  (-0.4710594E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6164068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6604
  0.2110  0.6342  0.6342  0.7557  0.7557  0.5668  0.6099  0.7118  0.7118  0.8238
  1.1953  1.1953  1.2273  1.2273  1.5793  1.5793  2.9606  2.3450  2.3450  1.6787
  1.7319  2.0237  2.0237  2.4083  2.4083  2.6538  2.6538  1.9340  2.0310  2.5634
  2.5172  2.4202  2.3366  2.3366  2.3218

  free energy =  -0.665529329822E+02  energy without entropy=  -0.665645493878E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1631: real time    0.1631
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7334: real time    0.7336
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    0.9788: real time    0.9789

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.3067864E-04  (-0.2813338E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6164262 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6402
  0.2111  0.6432  0.6432  0.8161  0.8161  0.5525  0.5807  0.5807  0.7390  0.7390
  0.7861  1.2076  1.2076  2.9364  1.2993  1.2993  2.3488  2.3488  1.6014  1.6014
  2.6648  2.6648  2.3834  2.3834  1.6350  1.9317  1.9317  2.5651  2.5171  2.4073
  2.4073  2.3967  1.8607  2.2904  1.9858  2.0634

  free energy =  -0.665529636608E+02  energy without entropy=  -0.665645813906E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1578
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8206: real time    0.8209
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    1.0616: real time    1.0619

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.4352884E-05  (-0.1219185E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6164229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6268
  0.1990  0.7001  0.7001  0.9315  0.9315  0.6462  0.6462  0.5625  0.6024  0.7111
  0.7111  1.2170  1.2170  0.8685  1.2543  1.2543  1.5832  1.5832  2.3361  2.3361
  2.8335  1.9148  1.9148  2.6733  2.6733  2.3587  2.3587  2.6372  2.5171  2.4486
  2.4486  2.3640  2.4058  2.0641  1.7622  1.9452  1.8789

  free energy =  -0.665529680137E+02  energy without entropy=  -0.665645857535E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5403: real time    0.5403
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7016: real time    0.7016

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.8839625E-06  (-0.1282320E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6164229 magnetization 

  free energy =  -0.665529688977E+02  energy without entropy=  -0.665645861673E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0550: real time    0.0550
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1625: real time    0.1625
    STRESS:  cpu time    0.4411: real time    0.4411
    FORCOR:  cpu time    0.1648: real time    0.1648
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0273: real time    0.0273
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52896

 E6    (eV) :    -0.3643
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4762.44337  4778.05031 -5631.69593   135.01285     2.24490    -2.93104
  Hartree  4722.72290  4734.15776 -4575.10943    66.58282     1.01805    -1.37633
  E(xc)    -113.49356  -113.59836  -117.69999     0.50458     0.00599    -0.00690
  Local   -9832.67573 -9858.52593  9809.41241  -193.07015    -3.15969     4.16648
  n-local   -17.72939   -19.20863   -20.06060     1.22060    -0.00550     0.00128
  augment    -2.25457    -2.25138    -2.17486    -0.04520    -0.00017     0.00035
  Kinetic   437.79965   448.64185   527.82106   -15.68509    -0.09407     0.15084
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.29460    -0.18860    -0.00133     0.05000     0.00181    -0.00103
  -------------------------------------------------------------------------------------
  Total     -34.09958   -23.54063    -0.12632    -5.42959     0.01133     0.00366
  in kB     -97.49923   -67.30855    -0.36119   -15.52457     0.03240     0.01046
  external pressure =      -55.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.14 kB
  total pressure  =    -54.92 kB
  Total+kin.   -97.328     -67.080      -0.351     -15.426       0.039      -0.006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.08192974 eV

  energy  without entropy=      -67.09354701  energy(sigma->0) =      -67.08483406
  enthalpy is  TOTEN    =       -67.08189477 eV   P V=        0.00003497

 d Force = 0.7011655E-03[-0.988E-03, 0.239E-02]  d Energy = 0.6979090E-03 0.326E-05
 d Force = 0.5472331E+00[ 0.536E+00, 0.559E+00]  d Ewald  = 0.5472250E+00 0.817E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1602


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.081895  see above
  kinetic energy EKIN   =         0.069911
  kin. lattice  EKIN_LAT=         0.000000  (temperature   67.61 K)
  nose potential ES     =         2.384133
  nose kinetic   EPS    =         2.850273
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777578 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0370: real time    0.0370
     LOOP+:  cpu time    5.7345: real time    5.7352


--------------------------------------- Iteration    314(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1600
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6378: real time    0.6378
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8612: real time    0.8612

 eigenvalue-minimisations  :   182
 total energy-change (2. order) :-0.1063666E-02  (-0.2474719E-01)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6161077 magnetization 

  free energy =  -0.665540316798E+02  energy without entropy=  -0.665652960666E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1603
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7244: real time    0.7244
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0294: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time    0.9704: real time    0.9704

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.1360195E-03  (-0.4702234E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6160931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6369
  3.1628  0.1664  0.6857  0.6857  0.8847  0.8847  0.7138  0.7138  0.5687  0.6716
  0.6716  0.6338  0.7964  1.0616  1.0616  1.2368  1.2368  2.8590  1.2938  1.6147
  1.6147  2.2534  2.2534  2.1077  2.1077  2.6746  2.6746  2.4810  2.4810  1.8559
  1.8559  1.8835  1.9798  1.9798  2.5169  2.4397  2.4397  2.2884  2.3486

  free energy =  -0.665541676993E+02  energy without entropy=  -0.665655161070E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7248: real time    0.7248
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0294: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time    0.9709: real time    0.9710

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.4520218E-04  (-0.2833669E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6161081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6241
  0.6631  0.6631  0.1864  0.7818  0.7818  2.9382  0.5845  0.6355  0.6719  0.8473
  0.8473  1.2285  1.2285  1.0378  1.5124  1.5124  1.2585  1.8932  1.8932  2.4287
  2.4287  1.7261  1.7261  1.7155  1.7155  2.6405  2.6405  2.6139  2.6139  2.5287
  2.4147  2.2537  2.1149  2.1149  2.0028

  free energy =  -0.665542129015E+02  energy without entropy=  -0.665655619980E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8177: real time    0.8177
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0253: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    1.0591: real time    1.0591

 eigenvalue-minimisations  :   254
 total energy-change (2. order) :-0.1304490E-05  (-0.1037671E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6161050 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6053
  0.7284  0.7284  0.2143  0.5491  0.5491  0.7916  0.7916  0.6778  0.6778  0.8909
  0.8909  1.2528  1.2528  1.0632  1.5020  1.5020  1.2637  2.9566  1.9257  1.9257
  2.4107  2.4107  1.7418  1.7418  2.7072  2.7072  1.6728  1.7373  2.5784  2.5784
  2.1305  2.1305  2.2690  2.3247  2.5003  2.0158

  free energy =  -0.665542142060E+02  energy without entropy=  -0.665655632996E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1627: real time    0.1628
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5501: real time    0.5501
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    0.7959: real time    0.7960

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1543865E-05  (-0.1192411E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6161052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6352
  3.5516  0.7419  0.7419  0.2252  2.6971  2.6971  2.3655  2.3655  2.5698  2.5698
  1.7974  1.7974  2.4970  2.3643  2.2260  2.2260  2.1687  2.1687  2.0850  2.0850
  1.7576  1.7576  1.8667  0.4213  0.7767  0.7767  1.6032  1.2503  1.2503  0.6691
  0.6691  0.6980  0.9648  0.9648  1.1201  1.1201  0.8943

  free energy =  -0.665542157499E+02  energy without entropy=  -0.665655645503E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1650: real time    0.1650
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5531: real time    0.5533
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7202: real time    0.7203

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.4020835E-06  (-0.8019786E-08)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6161052 magnetization 

  free energy =  -0.665542161519E+02  energy without entropy=  -0.665655645442E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0547: real time    0.0547
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1649: real time    0.1649
    STRESS:  cpu time    0.4442: real time    0.4442
    FORCOR:  cpu time    0.1622: real time    0.1622
    FORHAR:  cpu time    0.0428: real time    0.0428
    MIXING:  cpu time    0.0277: real time    0.0277
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52863

 E6    (eV) :    -0.3641
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4763.20802  4776.83264 -5631.69380   133.57567     2.34212    -2.97147
  Hartree  4722.85243  4733.66823 -4575.19253    66.11086     1.06514    -1.38626
  E(xc)    -113.47914  -113.58940  -117.68811     0.50056     0.00621    -0.00704
  Local   -9833.54088 -9856.95228  9809.54179  -191.30078    -3.30105     4.21261
  n-local   -17.69692   -19.21768   -20.04517     1.21534    -0.00527     0.00225
  augment    -2.25286    -2.24860    -2.17365    -0.04460    -0.00015     0.00037
  Kinetic   437.46783   448.81535   527.74483   -15.52214    -0.09664     0.15562
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.29560    -0.18099    -0.00133     0.05082     0.00197    -0.00102
  -------------------------------------------------------------------------------------
  Total     -34.35477   -23.49037    -0.12561    -5.41426     0.01233     0.00507
  in kB     -98.22889   -67.16484    -0.35915   -15.48073     0.03525     0.01449
  external pressure =      -55.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.13 kB
  total pressure  =    -55.12 kB
  Total+kin.   -98.071     -66.938      -0.349     -15.399       0.044      -0.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.08284576 eV

  energy  without entropy=      -67.09419415  energy(sigma->0) =      -67.08568286
  enthalpy is  TOTEN    =       -67.08281078 eV   P V=        0.00003497

 d Force = 0.9156279E-03[-0.731E-03, 0.256E-02]  d Energy = 0.9160123E-03-0.384E-06
 d Force = 0.4508784E+00[ 0.440E+00, 0.462E+00]  d Ewald  = 0.4508691E+00 0.927E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.082811  see above
  kinetic energy EKIN   =         0.067326
  kin. lattice  EKIN_LAT=         0.000000  (temperature   65.11 K)
  nose potential ES     =         2.399886
  nose kinetic   EPS    =         2.838022
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777576 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.0465: real time    0.0465
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0399: real time    0.0399
     LOOP+:  cpu time    6.5403: real time    6.5407


--------------------------------------- Iteration    315(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1698: real time    0.1698
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6546: real time    0.6547
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8875: real time    0.8876

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.1176686E-02  (-0.2432623E-01)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6158198 magnetization 

  free energy =  -0.665553924360E+02  energy without entropy=  -0.665663484346E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1613: real time    0.1613
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7072: real time    0.7072
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0302: real time    0.0302
    --------------------------------------------
      LOOP:  cpu time    0.9556: real time    0.9556

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.1464531E-03  (-0.4638411E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6158141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6108
  3.6594  0.2093  0.8001  0.8001  0.5849  0.5849  0.5040  0.6312  0.6312  1.1045
  1.1045  0.8386  0.8386  0.9511  0.9511  1.7128  1.7128  2.3146  2.3146  2.6968
  2.6968  2.5897  2.5897  2.5054  2.1325  2.1325  2.3036  2.3036  2.3121  2.1253
  2.1253  2.1657  1.0875  1.0875  1.1805  1.6619  1.6619  1.7162  1.4977

  free energy =  -0.665555388891E+02  energy without entropy=  -0.665665870669E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1621: real time    0.1621
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7745: real time    0.7745
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.0216: real time    1.0216

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.4038084E-04  (-0.3175805E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6158314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6122
  0.1453  0.6745  0.6745  0.6143  0.6143  2.8042  2.8042  1.1750  1.1750  0.6938
  0.6938  1.0763  1.0763  0.7883  0.8167  2.7368  2.3161  2.3161  2.4154  2.4154
  2.4827  2.4827  2.3685  1.7982  1.7982  2.0109  2.0109  2.1640  2.1640  1.9873
  1.1937  1.1937  1.6591  1.6591  1.4279

  free energy =  -0.665555792700E+02  energy without entropy=  -0.665666278657E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1730: real time    0.1730
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.7961: real time    0.7961
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0257: real time    0.0257
    --------------------------------------------
      LOOP:  cpu time    1.0509: real time    1.0510

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.2919553E-05  (-0.8855024E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6158287 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6125
  0.1346  0.6541  0.6541  0.5740  0.5740  1.3590  1.3590  0.6489  0.6489  0.8009
  0.8009  0.8816  1.1197  1.1197  2.8743  2.8743  1.1829  1.2406  1.7175  1.7175
  1.9423  1.9423  2.4258  2.4258  2.6859  2.4138  2.4138  2.4390  2.4390  2.5302
  1.4405  2.2247  2.1519  1.9168  1.8527  1.8705

  free energy =  -0.665555821895E+02  energy without entropy=  -0.665666297785E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1722: real time    0.1722
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5195: real time    0.5195
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0293: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    0.7782: real time    0.7783

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.3714151E-05  (-0.2718165E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6158284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6300
  3.3035  0.1453  0.6901  0.6901  0.5637  0.5637  0.6415  0.6415  0.8266  0.8266
  0.8381  1.1286  1.1286  1.3421  1.3421  1.1620  1.1620  1.9705  1.9705  1.4003
  1.4003  2.7117  2.7117  1.9280  1.9280  2.4719  2.4719  2.4413  2.4413  2.4124
  2.4124  2.3055  2.3055  1.7665  1.9438  2.1533  2.1664

  free energy =  -0.665555859037E+02  energy without entropy=  -0.665666336430E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5263: real time    0.5263
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.7691: real time    0.7691

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1288776E-05  (-0.2161991E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6158278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6285
  3.4145  0.1309  0.7487  0.7487  0.6432  0.6432  0.5190  0.5190  1.2739  1.2739
  0.8187  0.8187  0.8014  0.8604  1.1063  1.1063  1.1661  1.1661  2.1027  2.1027
  1.5242  1.5242  1.9249  1.9249  2.8013  2.4587  2.4587  2.5905  2.5905  2.4916
  2.4320  2.4320  2.2591  2.2591  1.8548  1.9518  2.2688  2.1717

  free energy =  -0.665555871924E+02  energy without entropy=  -0.665666340569E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1571
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5242: real time    0.5242
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6833: real time    0.6833

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2638180E-06  (-0.6557743E-08)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6158278 magnetization 

  free energy =  -0.665555874562E+02  energy without entropy=  -0.665666343025E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0553: real time    0.0553
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1654: real time    0.1654
    STRESS:  cpu time    0.4397: real time    0.4397
    FORCOR:  cpu time    0.1636: real time    0.1636
    FORHAR:  cpu time    0.0422: real time    0.0422
    MIXING:  cpu time    0.0282: real time    0.0282
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52831

 E6    (eV) :    -0.3639
 E8    (eV) :    -0.1644
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4763.84433  4775.84403 -5631.69145   132.09968     2.42187    -2.98863
  Hartree  4722.96270  4733.26399 -4575.24890    65.66788     1.10464    -1.38710
  E(xc)    -113.46739  -113.58224  -117.67846     0.49626     0.00639    -0.00713
  Local   -9834.26965 -9855.66870  9809.63631  -189.53690    -3.41829     4.22832
  n-local   -17.66985   -19.22492   -20.03038     1.20946    -0.00497     0.00308
  augment    -2.25124    -2.24624    -2.17264    -0.04393    -0.00013     0.00039
  Kinetic   437.19645   448.95876   527.67776   -15.34203    -0.09905     0.15908
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.29578    -0.17425    -0.00133     0.05172     0.00211    -0.00100
  -------------------------------------------------------------------------------------
  Total     -34.56808   -23.44721    -0.12673    -5.39786     0.01257     0.00701
  in kB     -98.83880   -67.04145    -0.36237   -15.43383     0.03594     0.02004
  external pressure =      -55.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.13 kB
  total pressure  =    -55.29 kB
  Total+kin.   -98.690     -66.820      -0.353     -15.373       0.045       0.005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.08389381 eV

  energy  without entropy=      -67.09494066  energy(sigma->0) =      -67.08665552
  enthalpy is  TOTEN    =       -67.08385884 eV   P V=        0.00003497

 d Force = 0.1051305E-02[-0.581E-03, 0.268E-02]  d Energy = 0.1048056E-02 0.325E-05
 d Force = 0.3499765E+00[ 0.340E+00, 0.360E+00]  d Ewald  = 0.3499666E+00 0.996E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.083859  see above
  kinetic energy EKIN   =         0.065004
  kin. lattice  EKIN_LAT=         0.000000  (temperature   62.86 K)
  nose potential ES     =         2.415606
  nose kinetic   EPS    =         2.825674
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777575 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.0370: real time    0.0370
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0379: real time    0.0379
     LOOP+:  cpu time    7.2948: real time    7.2950


--------------------------------------- Iteration    316(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1578
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6681: real time    0.6681
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8888: real time    0.8888

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.1103433E-02  (-0.2385730E-01)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6155773 magnetization 

  free energy =  -0.665566906259E+02  energy without entropy=  -0.665673136194E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1578
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6944: real time    0.6944
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0535: real time    0.0535
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.9352: real time    0.9353

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.1638822E-03  (-0.4574957E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6155910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6248
  3.3978  0.1919  0.1919  0.6483  0.6483  0.5591  0.5591  1.2192  1.2192  0.8447
  0.8447  0.8316  0.8316  1.0589  1.0589  1.0479  1.5135  1.5135  2.2215  2.2215
  2.6882  2.5340  2.5340  2.5896  2.5896  2.4511  2.4511  2.2284  2.2284  1.9567
  1.9567  2.1662  2.1662  1.8650  1.8388

  free energy =  -0.665568545081E+02  energy without entropy=  -0.665675741766E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7272: real time    0.7272
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    0.9687: real time    0.9687

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.3592334E-04  (-0.2719805E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6156021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6130
  3.4313  3.0673  0.1914  0.9517  0.9517  0.4288  0.5264  0.5264  0.6223  0.6223
  1.1863  1.1863  2.5780  2.5780  2.6198  2.2097  2.2097  2.4854  2.3931  2.3931
  2.1984  2.1984  2.1495  2.1495  1.9466  1.9466  1.8178  1.8178  1.4620  1.4620
  0.8528  0.8528  1.0639  1.0639  0.8582  1.0677

  free energy =  -0.665568904315E+02  energy without entropy=  -0.665676128248E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1556: real time    0.1556
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7701: real time    0.7701
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    1.0091: real time    1.0091

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.2706938E-05  (-0.8475294E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6156010 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6099
  3.5511  3.0806  0.1899  0.7240  0.7240  0.5331  0.5331  0.3966  1.3062  1.3062
  2.5880  2.5880  2.6146  2.4961  2.3987  2.3987  2.2109  2.2109  2.1193  2.1193
  2.1706  2.1706  1.9461  1.9461  0.5252  1.8945  1.7807  1.2098  1.2098  1.4154
  1.4154  0.8465  0.8465  0.9841  0.9841  1.0668  1.0668

  free energy =  -0.665568931384E+02  energy without entropy=  -0.665676141848E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5389: real time    0.5389
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7000: real time    0.7000

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.6335699E-06  (-0.2002886E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6156010 magnetization 

  free energy =  -0.665568937720E+02  energy without entropy=  -0.665676143846E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0552: real time    0.0552
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1664: real time    0.1664
    STRESS:  cpu time    0.4594: real time    0.4597
    FORCOR:  cpu time    0.1663: real time    0.1663
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0268: real time    0.0268
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52802

 E6    (eV) :    -0.3637
 E8    (eV) :    -0.1643
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4764.32499  4775.11408 -5631.68908   130.63229     2.48422    -2.98374
  Hartree  4723.04674  4732.96023 -4575.28083    65.26468     1.13650    -1.37946
  E(xc)    -113.45848  -113.57684  -117.67113     0.49183     0.00653    -0.00717
  Local   -9834.82776 -9854.71707  9809.69802  -187.83079    -3.51136     4.21531
  n-local   -17.64882   -19.23015   -20.01712     1.20320    -0.00461     0.00377
  augment    -2.24979    -2.24438    -2.17184    -0.04324    -0.00011     0.00039
  Kinetic   436.99207   449.06868   527.62352   -15.15142    -0.10129     0.16127
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.29522    -0.16877    -0.00133     0.05262     0.00222    -0.00099
  -------------------------------------------------------------------------------------
  Total     -34.73392   -23.41187    -0.12745    -5.38082     0.01211     0.00938
  in kB     -99.31298   -66.94040    -0.36440   -15.38512     0.03463     0.02681
  external pressure =      -55.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =    -55.42 kB
  Total+kin.   -99.168     -66.727      -0.355     -15.347       0.042       0.015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.08491135 eV

  energy  without entropy=      -67.09563196  energy(sigma->0) =      -67.08759150
  enthalpy is  TOTEN    =       -67.08487637 eV   P V=        0.00003497

 d Force = 0.1022060E-02[-0.616E-03, 0.266E-02]  d Energy = 0.1017536E-02 0.452E-05
 d Force = 0.2469209E+00[ 0.238E+00, 0.256E+00]  d Ewald  = 0.2469116E+00 0.935E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1574


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.084876  see above
  kinetic energy EKIN   =         0.062773
  kin. lattice  EKIN_LAT=         0.000000  (temperature   60.70 K)
  nose potential ES     =         2.431292
  nose kinetic   EPS    =         2.813240
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777572 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.0382: real time    0.0382
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0380: real time    0.0380
     LOOP+:  cpu time    5.6717: real time    5.6722


--------------------------------------- Iteration    317(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1557: real time    0.1557
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7045: real time    0.7045
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0534: real time    0.0534
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.9219: real time    0.9219

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.8217907E-03  (-0.2324601E-01)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6153911 magnetization 

  free energy =  -0.665577149292E+02  energy without entropy=  -0.665679905620E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1607
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7177: real time    0.7178
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0533: real time    0.0533
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.9628: real time    0.9628

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.1798640E-03  (-0.4445942E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6154224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6250
  4.2061  3.0444  2.5881  2.5881  2.5366  2.5366  2.0241  2.0241  2.4397  2.4397
  2.2302  2.2302  2.3594  0.1801  0.4660  0.4660  2.1801  2.1801  1.9671  1.9671
  1.8430  1.7467  1.5194  1.5194  0.6160  0.6160  0.9641  0.9641  1.2488  1.2488
  0.8089  0.8089  0.7541  0.7541  1.0755  1.0755  1.0324  1.0324  1.0942

  free energy =  -0.665578947932E+02  energy without entropy=  -0.665682699220E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1586
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7111: real time    0.7129
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0531: real time    0.0531
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.9525: real time    0.9544

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.3032645E-04  (-0.2318539E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6154303 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6187
  3.0443  3.0443  0.1847  0.3622  0.3622  0.6291  0.6291  0.7663  0.7663  1.5917
  1.5917  0.8001  0.8001  0.9515  0.9515  1.2670  1.2670  1.1908  1.1908  2.6152
  2.6152  2.1872  2.1872  2.5791  2.5187  2.4965  1.6006  1.6437  2.1510  2.1510
  1.8527  2.1812  2.1812  2.2512  2.0531

  free energy =  -0.665579251196E+02  energy without entropy=  -0.665683021798E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1582: real time    0.1582
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7785: real time    0.7785
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    1.0184: real time    1.0184

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1876429E-05  (-0.7846264E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6154307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6143
  3.1446  2.9519  0.1864  0.3783  0.3783  0.6174  0.6174  2.6662  2.6662  0.7573
  0.7573  0.9382  0.9382  1.6618  1.6618  0.8794  0.8794  1.0176  1.0176  1.2523
  1.2523  2.6275  2.4968  2.4968  2.2788  2.2788  2.1358  2.1358  1.3338  2.2892
  2.1386  2.1386  1.5700  1.6932  1.8618  2.0183

  free energy =  -0.665579269961E+02  energy without entropy=  -0.665683037675E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5350: real time    0.5350
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6963: real time    0.6963

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.4191111E-06  (-0.1636690E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6154307 magnetization 

  free energy =  -0.665579274152E+02  energy without entropy=  -0.665683044928E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0555: real time    0.0555
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1637: real time    0.1637
    STRESS:  cpu time    0.4424: real time    0.4424
    FORCOR:  cpu time    0.1645: real time    0.1645
    FORHAR:  cpu time    0.0433: real time    0.0433
    MIXING:  cpu time    0.0258: real time    0.0258
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52779

 E6    (eV) :    -0.3635
 E8    (eV) :    -0.1643
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4764.62874  4774.66412 -5631.68692   129.22078     2.52941    -2.95859
  Hartree  4723.09999  4732.76746 -4575.29187    64.90989     1.16065    -1.36396
  E(xc)    -113.45249  -113.57314  -117.66614     0.48745     0.00663    -0.00716
  Local   -9835.18911 -9854.12692  9809.73002  -186.23225    -3.58032     4.17573
  n-local   -17.63422   -19.23322   -20.00604     1.19684    -0.00420     0.00431
  augment    -2.24860    -2.24304    -2.17128    -0.04257    -0.00009     0.00038
  Kinetic   436.85884   449.14235   527.58467   -14.95731    -0.10328     0.16225
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.29401    -0.16484    -0.00132     0.05349     0.00230    -0.00097
  -------------------------------------------------------------------------------------
  Total     -34.84851   -23.38488    -0.12653    -5.36368     0.01110     0.01198
  in kB     -99.64061   -66.86323    -0.36178   -15.33609     0.03174     0.03424
  external pressure =      -55.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =    -55.50 kB
  Total+kin.   -99.497     -66.660      -0.353     -15.320       0.038       0.026


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.08571323 eV

  energy  without entropy=      -67.09609031  energy(sigma->0) =      -67.08830750
  enthalpy is  TOTEN    =       -67.08567826 eV   P V=        0.00003497

 d Force = 0.8035634E-03[-0.837E-03, 0.244E-02]  d Energy = 0.8018834E-03 0.168E-05
 d Force = 0.1440612E+00[ 0.136E+00, 0.152E+00]  d Ewald  = 0.1440531E+00 0.804E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1574


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.085678  see above
  kinetic energy EKIN   =         0.060448
  kin. lattice  EKIN_LAT=         0.000000  (temperature   58.46 K)
  nose potential ES     =         2.446942
  nose kinetic   EPS    =         2.800719
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777570 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.0356: real time    0.0356
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0371: real time    0.0371
     LOOP+:  cpu time    5.6969: real time    5.6990


--------------------------------------- Iteration    318(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1619
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7267: real time    0.7267
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.9515: real time    0.9515

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.3731134E-03  (-0.2242087E-01)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6152658 magnetization 

  free energy =  -0.665583001095E+02  energy without entropy=  -0.665682256304E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7594: real time    0.7594
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0037: real time    1.0037

 eigenvalue-minimisations  :   234
 total energy-change (2. order) :-0.1941245E-03  (-0.4245644E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6153104 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5842
  3.1000  0.6570  0.6570  2.9790  0.1834  0.3314  0.3314  0.6553  0.6553  0.7309
  0.7679  0.7679  1.0719  1.0719  2.6495  2.6495  1.0244  1.0244  1.0834  1.2559
  1.2559  1.4309  1.6922  1.6922  1.8200  1.8200  1.5995  2.1426  2.1426  2.6216
  2.6216  2.4890  2.4890  2.2922  2.2073  2.2073  2.0138  2.0138

  free energy =  -0.665584942340E+02  energy without entropy=  -0.665685204530E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1655: real time    0.1655
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7321: real time    0.7321
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.9838: real time    0.9839

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.2530226E-04  (-0.2171132E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6153232 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5633
  3.2970  2.9764  2.8562  2.8562  0.1836  0.4604  0.4604  2.6501  0.5644  0.5644
  0.4443  0.4443  2.4654  2.4532  2.4532  2.0773  2.0773  2.2465  2.2465  2.1589
  2.1589  0.8114  0.8114  1.1326  1.1326  1.9126  1.9126  1.6474  1.6474  1.7242
  1.7242  0.8447  0.8447  1.2464  1.2464  0.9280  0.9280  1.0906  1.2879

  free energy =  -0.665585195363E+02  energy without entropy=  -0.665685469746E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1614
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7715: real time    0.7715
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    1.0175: real time    1.0175

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1475098E-05  (-0.7220258E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6153237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5974
  3.5161  0.2146  0.6645  0.6645  1.0701  1.0701  0.5694  0.5694  0.5914  0.7569
  0.7569  1.2505  1.2505  0.9077  1.3570  1.3570  2.7912  2.7912  2.2009  2.2009
  2.1588  2.1588  2.5384  2.5384  2.4198  2.4198  1.1030  2.1718  2.1718  1.9648
  1.3609  1.3609  1.7462  1.7462  1.4996

  free energy =  -0.665585210114E+02  energy without entropy=  -0.665685481394E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1641: real time    0.1642
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5233: real time    0.5233
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6894: real time    0.6894

 eigenvalue-minimisations  :   136
 total energy-change (2. order) : 0.1655171E-06  (-0.1770129E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6153237 magnetization 

  free energy =  -0.665585208459E+02  energy without entropy=  -0.665685469227E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0544: real time    0.0544
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1616: real time    0.1616
    STRESS:  cpu time    0.4402: real time    0.4402
    FORCOR:  cpu time    0.1627: real time    0.1627
    FORHAR:  cpu time    0.0438: real time    0.0438
    MIXING:  cpu time    0.0246: real time    0.0246
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52763

 E6    (eV) :    -0.3634
 E8    (eV) :    -0.1642
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4764.74092  4774.50648 -5631.68525   127.91109     2.55778    -2.91529
  Hartree  4723.11646  4732.68942 -4575.28321    64.61142     1.17707    -1.34125
  E(xc)    -113.44950  -113.57117  -117.66357     0.48326     0.00669    -0.00711
  Local   -9835.33233 -9853.91292  9809.73328  -184.78867    -3.62543     4.11201
  n-local   -17.62628   -19.23393   -19.99761     1.19068    -0.00377     0.00473
  augment    -2.24774    -2.24225    -2.17095    -0.04192    -0.00009     0.00037
  Kinetic   436.79892   449.17745   527.56174   -14.76680    -0.10491     0.16204
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.29222    -0.16268    -0.00132     0.05427     0.00235    -0.00096
  -------------------------------------------------------------------------------------
  Total     -34.90943   -23.36725    -0.12455    -5.34667     0.00970     0.01454
  in kB     -99.81479   -66.81281    -0.35611   -15.28746     0.02774     0.04159
  external pressure =      -55.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.11 kB
  total pressure  =    -55.55 kB
  Total+kin.   -99.672     -66.623      -0.349     -15.288       0.032       0.038


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.08614843 eV

  energy  without entropy=      -67.09617451  energy(sigma->0) =      -67.08865495
  enthalpy is  TOTEN    =       -67.08611346 eV   P V=        0.00003497

 d Force = 0.4324952E-03[-0.120E-02, 0.206E-02]  d Energy = 0.4351984E-03-0.270E-05
 d Force = 0.4379651E-01[ 0.363E-01, 0.513E-01]  d Ewald  = 0.4379007E-01 0.645E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1636: real time    0.1636


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.086113  see above
  kinetic energy EKIN   =         0.057887
  kin. lattice  EKIN_LAT=         0.000000  (temperature   55.98 K)
  nose potential ES     =         2.462558
  nose kinetic   EPS    =         2.788103
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777566 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    5.7892: real time    5.7893


--------------------------------------- Iteration    319(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1620: real time    0.1620
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6987: real time    0.6987
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.9236: real time    0.9237

 eigenvalue-minimisations  :   206
 total energy-change (2. order) : 0.1516177E-03  (-0.2135430E-01)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6152030 magnetization 

  free energy =  -0.665583693936E+02  energy without entropy=  -0.665679533774E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1616
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7132: real time    0.7133
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0530: real time    0.0530
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.9559: real time    0.9560

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.1932694E-03  (-0.3974978E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6152608 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6006
  3.1841  3.1841  0.2145  1.1940  1.1940  0.6141  0.6141  0.5470  0.5470  0.5960
  0.7470  0.7470  0.8954  0.8954  1.2881  1.2881  0.9951  0.9951  1.2141  1.2141
  1.6094  1.6094  2.0923  2.0923  2.7137  2.6842  2.4935  2.4935  2.4986  2.2697
  2.2697  2.2735  2.1768  2.0454  2.0454  1.8435  1.8435

  free energy =  -0.665585626630E+02  energy without entropy=  -0.665682431438E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1677: real time    0.1677
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7156: real time    0.7157
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0530: real time    0.0530
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.9671: real time    0.9672

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.2359737E-04  (-0.1943319E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6152755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5934
  3.2923  3.1339  0.2089  0.7203  0.7203  0.6348  0.6348  1.1563  1.1563  0.5166
  0.6321  0.6321  1.3484  1.3484  0.6781  0.9282  0.9282  2.8202  0.9431  0.9431
  1.2150  1.2150  1.6136  1.6136  2.0903  2.0903  1.8225  1.8225  2.6682  2.1912
  2.1912  2.4903  2.4903  2.4852  2.3849  2.3849  2.2018  2.2018

  free energy =  -0.665585862604E+02  energy without entropy=  -0.665682671150E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1600: real time    0.1600
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7733: real time    0.7735
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0297: real time    0.0297
    --------------------------------------------
      LOOP:  cpu time    1.0198: real time    1.0200

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.1870646E-05  (-0.6445660E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6152768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6002
  3.3124  3.0565  3.0565  2.7414  2.4888  2.4888  2.4792  2.4101  2.4101  2.1132
  2.1132  2.1430  2.1430  2.1823  2.1823  0.1978  1.8595  1.8595  1.1324  1.1324
  1.6786  1.6786  0.6513  0.6513  1.1152  1.1152  0.5120  0.5120  0.4830  1.0552
  1.0552  0.7827  0.7827  1.2663  1.2663  1.3852  0.9342  0.9342  1.0455

  free energy =  -0.665585881310E+02  energy without entropy=  -0.665682690419E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5343: real time    0.5343
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0533: real time    0.0533
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.7779: real time    0.7779

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1041550E-05  (-0.3093617E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6152761 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6341
  3.7352  3.0168  0.1765  2.8789  2.7486  0.6134  0.6134  2.5162  2.5162  2.4114
  2.4114  2.1870  2.1870  2.3084  2.3084  2.0386  2.0386  1.7794  1.7794  1.3887
  1.3887  1.0844  1.0844  1.7553  0.5109  0.5109  0.9288  0.9288  1.0785  1.0785
  0.9204  0.9204  0.8823  1.3653  1.1026

  free energy =  -0.665585891726E+02  energy without entropy=  -0.665682693426E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5396: real time    0.5397
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0524: real time    0.0524
    MIXING:  cpu time    0.0270: real time    0.0270
    --------------------------------------------
      LOOP:  cpu time    0.7810: real time    0.7810

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1747456E-05  (-0.1425192E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6152756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6443
  3.9367  3.2569  0.1288  2.8487  2.8487  0.5826  0.5826  2.4792  2.4792  2.4085
  2.4085  2.1573  2.1573  2.2878  2.2878  2.1591  2.1591  1.8020  1.8020  1.0579
  1.0579  1.7419  1.7419  0.5095  0.5095  1.4919  1.4919  1.1227  1.1227  0.8565
  0.8565  0.8639  0.8639  1.0138  1.0138  1.1062

  free energy =  -0.665585909200E+02  energy without entropy=  -0.665682706631E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1626: real time    0.1626
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5016: real time    0.5016
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0533: real time    0.0533
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.7457: real time    0.7457

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.1466476E-05  (-0.8257598E-08)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6152754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6620
  4.5357  3.2587  2.8350  2.8350  0.4873  0.4873  2.5600  2.5600  2.4364  2.4364
  2.1843  2.1843  2.2943  2.2943  1.8784  1.8784  2.2025  1.9797  1.9191  1.9191
  0.4278  0.4278  1.0213  1.0213  0.5457  0.8797  0.8797  1.4507  1.4507  1.1641
  1.1641  0.8912  0.8912  0.8574  0.8574  1.1137  1.2839

  free energy =  -0.665585923865E+02  energy without entropy=  -0.665682718986E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1627: real time    0.1628
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5391: real time    0.5391
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7039: real time    0.7039

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.3318551E-06  (-0.4683538E-08)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6152754 magnetization 

  free energy =  -0.665585927183E+02  energy without entropy=  -0.665682722126E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0538: real time    0.0538
    FORLOC:  cpu time    0.0132: real time    0.0132
    FORNL :  cpu time    0.1713: real time    0.1713
    STRESS:  cpu time    0.4475: real time    0.4475
    FORCOR:  cpu time    0.1624: real time    0.1624
    FORHAR:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0309: real time    0.0309
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52755

 E6    (eV) :    -0.3634
 E8    (eV) :    -0.1642
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4764.65411  4774.64400 -5631.68435   126.74658     2.56979    -2.85616
  Hartree  4723.08994  4732.72278 -4575.25399    64.37511     1.18575    -1.31195
  E(xc)    -113.44974  -113.57113  -117.66363     0.47941     0.00671    -0.00702
  Local   -9835.24317 -9854.07404  9809.70586  -183.54321    -3.64701     4.02674
  n-local   -17.62469   -19.23209   -19.99164     1.18494    -0.00333     0.00504
  augment    -2.24723    -2.24201    -2.17086    -0.04132    -0.00009     0.00036
  Kinetic   436.81099   449.17276   527.55227   -14.58679    -0.10605     0.16075
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.28995    -0.16239    -0.00132     0.05493     0.00237    -0.00095
  -------------------------------------------------------------------------------------
  Total     -34.91738   -23.35976    -0.12532    -5.33034     0.00812     0.01682
  in kB     -99.83753   -66.79141    -0.35832   -15.24078     0.02322     0.04809
  external pressure =      -55.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.11 kB
  total pressure  =    -55.55 kB
  Total+kin.   -99.695     -66.616      -0.351     -15.251       0.025       0.048


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.08614492 eV

  energy  without entropy=      -67.09582441  energy(sigma->0) =      -67.08856479
  enthalpy is  TOTEN    =       -67.08610995 eV   P V=        0.00003497

 d Force =-0.8490551E-05[-0.161E-02, 0.159E-02]  d Energy =-0.3510341E-05-0.498E-05
 d Force =-0.5159914E-01[-0.584E-01,-0.448E-01]  d Ewald  =-0.5160442E-01 0.529E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1664: real time    0.1664


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.086110  see above
  kinetic energy EKIN   =         0.055034
  kin. lattice  EKIN_LAT=         0.000000  (temperature   53.22 K)
  nose potential ES     =         2.478138
  nose kinetic   EPS    =         2.775380
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777558 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.0349: real time    0.0349
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0365: real time    0.0365
     LOOP+:  cpu time    8.0423: real time    8.0430


--------------------------------------- Iteration    320(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1600: real time    0.1601
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6711: real time    0.6712
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0533: real time    0.0533
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8929: real time    0.8929

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.6410812E-03  (-0.2006921E-01)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6152032 magnetization 

  free energy =  -0.665579513053E+02  energy without entropy=  -0.665672179719E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7133: real time    0.7133
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0532: real time    0.0532
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.9570: real time    0.9571

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.1911739E-03  (-0.3687478E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6152705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6614
  4.9013  3.2784  2.7752  2.7752  2.6297  2.6297  2.2721  2.2721  2.4342  2.4342
  2.4331  2.1556  2.1556  2.1905  2.0036  2.0036  1.8635  1.8635  1.6504  0.3124
  0.7205  0.7205  0.5861  0.5861  1.1196  1.1196  0.5073  0.5453  0.9170  0.9170
  1.3617  1.3617  1.1661  1.1661  1.2635  0.8407  0.8976  0.8976  1.0650

  free energy =  -0.665581424792E+02  energy without entropy=  -0.665674973029E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1644: real time    0.1644
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7122: real time    0.7124
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0532: real time    0.0532
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.9599: real time    0.9601

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.2390747E-04  (-0.1723493E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6152831 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6635
  4.4586  2.9432  2.7022  2.7022  2.5469  2.4549  2.4549  2.0934  2.0934  2.4621
  2.4152  2.2579  2.2579  2.3291  1.2394  1.2394  0.3319  0.8238  0.8238  0.6292
  0.6292  0.5610  0.5610  0.9713  0.9713  1.9113  1.8405  1.5193  1.4184  1.4184
  1.3048  0.8694  1.0047  1.0047  0.9773

  free energy =  -0.665581663867E+02  energy without entropy=  -0.665675218753E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7534: real time    0.7534
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.9129: real time    0.9129

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.5873630E-06  (-0.5897703E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6152831 magnetization 

  free energy =  -0.665581669741E+02  energy without entropy=  -0.665675221978E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0534: real time    0.0534
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1666: real time    0.1666
    STRESS:  cpu time    0.4369: real time    0.4369
    FORCOR:  cpu time    0.1680: real time    0.1680
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0242: real time    0.0242
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52756

 E6    (eV) :    -0.3634
 E8    (eV) :    -0.1642
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4764.36857  4775.06965 -5631.68448   125.76656     2.56593    -2.78349
  Hartree  4723.02282  4732.86891 -4575.20929    64.20748     1.18681    -1.27666
  E(xc)    -113.45284  -113.57263  -117.66595     0.47603     0.00668    -0.00689
  Local   -9834.92429 -9854.60536  9809.65446  -182.53547    -3.64562     3.92246
  n-local   -17.62941   -19.22790   -19.98864     1.17982    -0.00292     0.00528
  augment    -2.24710    -2.24233    -2.17100    -0.04078    -0.00010     0.00034
  Kinetic   436.89310   449.12936   527.55840   -14.42330    -0.10661     0.15843
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.28726    -0.16399    -0.00132     0.05545     0.00235    -0.00094
  -------------------------------------------------------------------------------------
  Total     -34.87406   -23.36195    -0.12548    -5.31420     0.00651     0.01852
  in kB     -99.71365   -66.79765    -0.35877   -15.19463     0.01862     0.05296
  external pressure =      -55.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.10 kB
  total pressure  =    -55.52 kB
  Total+kin.   -99.572     -66.637      -0.353     -15.208       0.017       0.057


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.08572836 eV

  energy  without entropy=      -67.09508358  energy(sigma->0) =      -67.08806716
  enthalpy is  TOTEN    =       -67.08569338 eV   P V=        0.00003497

 d Force =-0.4200874E-03[-0.196E-02, 0.112E-02]  d Energy =-0.4165621E-03-0.353E-05
 d Force =-0.1399764E+00[-0.146E+00,-0.134E+00]  d Ewald  =-0.1399808E+00 0.441E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1627: real time    0.1627


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.085693  see above
  kinetic energy EKIN   =         0.051933
  kin. lattice  EKIN_LAT=         0.000000  (temperature   50.22 K)
  nose potential ES     =         2.493682
  nose kinetic   EPS    =         2.762536
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777542 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     3.931 mean value of <T> :    61.820
 mean temperature <T/S>/<1/S>  :    61.952

    WAVPRE:  cpu time    0.0357: real time    0.0357
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0378: real time    0.0378
     LOOP+:  cpu time    4.8705: real time    4.8708


--------------------------------------- Iteration    321(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1601
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6842: real time    0.6842
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.9083: real time    0.9083

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.9890078E-03  (-0.1862952E-01)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6152667 magnetization 

  free energy =  -0.665571773789E+02  energy without entropy=  -0.665661699158E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1568: real time    0.1568
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7123: real time    0.7123
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.9519: real time    0.9519

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.1862893E-03  (-0.3411881E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6153394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6311
  4.3575  2.9791  0.3357  0.3357  0.5697  0.5697  0.5647  0.5647  0.5439  1.1330
  1.1330  0.7970  0.7970  2.7408  2.5845  2.5845  2.2607  2.2607  2.5931  2.5055
  2.4315  2.4315  2.2275  2.2275  2.1936  2.0579  1.7465  1.7465  1.4361  1.4361
  1.4933  1.3748  1.3748  0.8835  0.9209  1.0024  1.1554

  free energy =  -0.665573636681E+02  energy without entropy=  -0.665664332743E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1558: real time    0.1558
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.7521: real time    0.7521
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.9942: real time    0.9942

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.1881069E-04  (-0.1549454E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6153482 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6326
  4.2981  3.1646  0.3963  0.3963  0.5863  0.5863  0.5255  0.5255  0.5837  0.5837
  1.1999  1.1999  0.9521  0.9521  1.4298  1.4298  2.7381  2.5827  2.5827  2.4991
  2.4991  2.5436  2.4931  2.2812  2.2812  2.2200  2.2200  2.0985  2.0985  1.8058
  1.8058  1.5731  1.5731  1.2202  1.2202  0.9164  0.9164  1.0591

  free energy =  -0.665573824788E+02  energy without entropy=  -0.665664521770E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7998: real time    0.7998
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.9602: real time    0.9603

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.5702436E-06  (-0.5270338E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6153482 magnetization 

  free energy =  -0.665573830491E+02  energy without entropy=  -0.665664518613E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0551: real time    0.0551
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1648: real time    0.1648
    STRESS:  cpu time    0.4434: real time    0.4434
    FORCOR:  cpu time    0.1689: real time    0.1690
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0282: real time    0.0282
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52765

 E6    (eV) :    -0.3634
 E8    (eV) :    -0.1642
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4763.89270  4775.76650 -5631.68586   125.00486     2.54673    -2.69942
  Hartree  4722.91442  4733.11765 -4575.14979    64.11092     1.18036    -1.23604
  E(xc)    -113.45878  -113.57574  -117.67057     0.47324     0.00662    -0.00672
  Local   -9834.38268 -9855.48165  9809.57974  -181.79611    -3.62183     3.80169
  n-local   -17.63984   -19.22138   -19.98826     1.17549    -0.00253     0.00547
  augment    -2.24732    -2.24319    -2.17136    -0.04034    -0.00011     0.00033
  Kinetic   437.03967   449.04804   527.57705   -14.28223    -0.10648     0.15514
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.28426    -0.16740    -0.00132     0.05580     0.00229    -0.00093
  -------------------------------------------------------------------------------------
  Total     -34.78374   -23.37482    -0.12802    -5.29838     0.00505     0.01951
  in kB     -99.45541   -66.83446    -0.36605   -15.14939     0.01443     0.05578
  external pressure =      -55.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.10 kB
  total pressure  =    -55.46 kB
  Total+kin.   -99.317     -66.689      -0.360     -15.159       0.011       0.063


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.08503262 eV

  energy  without entropy=      -67.09410143  energy(sigma->0) =      -67.08729982
  enthalpy is  TOTEN    =       -67.08499765 eV   P V=        0.00003497

 d Force =-0.6996342E-03[-0.216E-02, 0.763E-03]  d Energy =-0.6957374E-03-0.390E-05
 d Force =-0.2195911E+00[-0.225E+00,-0.214E+00]  d Ewald  =-0.2195957E+00 0.459E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1723: real time    0.1723


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.084998  see above
  kinetic energy EKIN   =         0.048723
  kin. lattice  EKIN_LAT=         0.000000  (temperature   47.12 K)
  nose potential ES     =         2.509190
  nose kinetic   EPS    =         2.749561
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777523 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.0384: real time    0.0386
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0446: real time    0.0446
     LOOP+:  cpu time    4.9932: real time    4.9936


--------------------------------------- Iteration    322(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1606
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6646: real time    0.6646
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8894: real time    0.8895

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.1104525E-02  (-0.1714585E-01)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6153836 magnetization 

  free energy =  -0.665562779539E+02  energy without entropy=  -0.665650570759E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7485: real time    0.7486
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0282: real time    0.0282
    --------------------------------------------
      LOOP:  cpu time    0.9910: real time    0.9910

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.1760683E-03  (-0.3128585E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6154543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6347
  3.6065  0.4167  0.4167  0.4133  0.5338  0.5338  0.7707  0.7707  1.6751  1.6751
  1.3206  1.3206  0.9202  0.9202  0.8348  0.9338  1.0470  1.2626  2.4491  2.4491
  1.6021  1.6021  1.8444  1.8444  2.7091  2.6200  2.6200  2.5195  2.5195  2.2858
  2.2858  2.0290  2.0290  2.0328  2.4001

  free energy =  -0.665564540221E+02  energy without entropy=  -0.665652934242E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1549: real time    0.1549
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7571: real time    0.7571
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    1.0018: real time    1.0018

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.1637981E-04  (-0.1478468E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6154658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6407
  3.6111  0.4377  0.4377  0.4519  0.5152  0.5152  0.7054  0.7054  1.9941  1.9941
  0.7589  0.7589  1.3469  1.3469  0.9418  0.9418  1.0714  1.2993  1.5356  1.5356
  1.6464  1.6464  2.8089  1.6209  2.4471  2.4471  2.6366  2.6366  2.0936  2.0936
  2.5095  2.5095  2.0848  2.2898  2.2898  2.4007

  free energy =  -0.665564704019E+02  energy without entropy=  -0.665653116689E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1663: real time    0.1663
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7614: real time    0.7615
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    1.0128: real time    1.0129

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1308541E-05  (-0.5395832E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6154715 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6448
  3.6640  2.8441  2.3718  2.3718  2.6413  2.6413  2.3674  2.3674  2.5272  2.5272
  2.3810  2.2444  2.2444  2.1347  2.0306  2.0306  0.4683  0.4683  1.6221  1.6221
  1.2939  1.2939  1.7172  1.7172  0.4065  0.5500  0.5500  0.7280  0.7280  0.8465
  0.8465  0.7737  0.7737  0.9404  1.1806  1.3271  1.6127

  free energy =  -0.665564717105E+02  energy without entropy=  -0.665653118545E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5536: real time    0.5536
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0273: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    0.7972: real time    0.7972

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1705177E-05  (-0.3036195E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6154719 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6381
  3.6578  2.7701  2.7701  2.6376  2.4718  2.4718  2.5488  2.5488  2.2553  2.2553
  2.4005  2.2836  2.2836  2.2148  1.6507  1.6507  2.0022  2.0022  1.2940  1.2940
  0.4436  0.4436  0.4073  0.5761  0.5761  0.7447  0.7447  1.9057  1.5897  1.5897
  0.6615  0.8127  0.8127  0.9009  0.9009  1.0848  1.3187  1.2693

  free energy =  -0.665564734157E+02  energy without entropy=  -0.665653131442E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1562
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5461: real time    0.5467
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7043: real time    0.7049

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.8008478E-06  (-0.8607953E-08)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6154719 magnetization 

  free energy =  -0.665564742165E+02  energy without entropy=  -0.665653140250E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0558: real time    0.0558
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1656: real time    0.1656
    STRESS:  cpu time    0.4423: real time    0.4423
    FORCOR:  cpu time    0.1619: real time    0.1619
    FORHAR:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0282: real time    0.0282
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52781

 E6    (eV) :    -0.3635
 E8    (eV) :    -0.1643
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4763.24302  4776.70808 -5631.68867   124.48812     2.51274    -2.60577
  Hartree  4722.77044  4733.46433 -4575.08114    64.08721     1.16668    -1.19069
  E(xc)    -113.46687  -113.57985  -117.67681     0.47114     0.00651    -0.00652
  Local   -9833.64009 -9856.67527  9809.49023  -181.34783    -3.57647     3.66668
  n-local   -17.65575   -19.21295   -19.99090     1.17185    -0.00219     0.00564
  augment    -2.24787    -2.24454    -2.17191    -0.04001    -0.00012     0.00031
  Kinetic   437.24490   448.93196   527.61021   -14.16727    -0.10564     0.15095
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.28104    -0.17244    -0.00133     0.05598     0.00221    -0.00091
  -------------------------------------------------------------------------------------
  Total     -34.65091   -23.39831    -0.12796    -5.28081     0.00373     0.01968
  in kB     -99.07563   -66.90163    -0.36588   -15.09916     0.01067     0.05627
  external pressure =      -55.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.09 kB
  total pressure  =    -55.36 kB
  Total+kin.   -98.941     -66.770      -0.361     -15.098       0.006       0.065


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.08427933 eV

  energy  without entropy=      -67.09311914  energy(sigma->0) =      -67.08648928
  enthalpy is  TOTEN    =       -67.08424436 eV   P V=        0.00003497

 d Force =-0.7574084E-03[-0.212E-02, 0.606E-03]  d Energy =-0.7532914E-03-0.412E-05
 d Force =-0.2890797E+00[-0.295E+00,-0.283E+00]  d Ewald  =-0.2890853E+00 0.564E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.084244  see above
  kinetic energy EKIN   =         0.045622
  kin. lattice  EKIN_LAT=         0.000000  (temperature   44.12 K)
  nose potential ES     =         2.524661
  nose kinetic   EPS    =         2.736458
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777503 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.0364: real time    0.0364
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    6.5453: real time    6.5462


--------------------------------------- Iteration    323(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6678: real time    0.6678
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8926: real time    0.8927

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.9327802E-03  (-0.1574939E-01)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6155520 magnetization 

  free energy =  -0.665555406354E+02  energy without entropy=  -0.665641851872E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1563: real time    0.1563
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7740: real time    0.7741
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    1.0145: real time    1.0146

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1654607E-03  (-0.2896431E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6156205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6499
  3.3651  0.4137  0.4137  2.3890  2.3890  0.5408  0.5408  0.6054  0.7640  0.7640
  0.7867  0.9904  0.9904  1.2636  1.2636  1.0088  1.1048  1.4633  1.4633  2.6879
  2.6879  2.5807  2.5807  2.1787  2.1787  2.4487  2.4052  2.4052  1.3673  2.3005
  2.1774  1.8927  1.8927  1.5064  1.9360

  free energy =  -0.665557060961E+02  energy without entropy=  -0.665643929446E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1637: real time    0.1637
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7497: real time    0.7497
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.9960: real time    0.9960

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.1481320E-04  (-0.1389454E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6156294 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6391
  3.4915  3.1363  2.2907  2.2907  2.5721  2.5539  2.4320  2.4320  2.4292  2.3632
  2.2403  2.2403  1.9905  1.9905  2.0485  2.0485  0.4332  0.4332  0.7238  0.7238
  0.5925  0.5925  1.9358  1.5570  1.5570  0.5946  0.6284  1.2968  1.2968  0.9382
  0.9382  1.5944  0.9193  0.9875  1.4103  1.3051

  free energy =  -0.665557209093E+02  energy without entropy=  -0.665644086802E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1630: real time    0.1630
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7975: real time    0.7975
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    1.0440: real time    1.0441

 eigenvalue-minimisations  :   246
 total energy-change (2. order) :-0.3144540E-05  (-0.5340803E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6156353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6307
  3.4764  3.1349  2.5174  2.5174  2.5514  2.4932  2.4429  2.3232  2.3020  2.3020
  2.1271  2.1271  2.0459  2.0459  1.7643  1.7643  2.0043  1.8398  1.8398  0.5042
  0.5042  0.5080  0.5080  0.5562  0.6328  0.8017  0.8017  0.9688  0.9688  1.3287
  1.3287  0.8999  0.9626  0.9626  1.5520  1.5520  1.3774

  free energy =  -0.665557240538E+02  energy without entropy=  -0.665644111165E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5385: real time    0.5385
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.7828: real time    0.7828

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2021202E-05  (-0.1138233E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6156355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6415
  3.4862  3.2162  0.4574  0.4574  0.5336  0.5336  0.5317  1.6078  1.6078  0.6885
  0.7917  0.7917  1.1389  1.1389  1.1076  1.1076  0.9014  0.9014  1.0137  1.0137
  1.9797  1.9797  1.5545  1.5545  1.8090  2.2252  2.2252  2.0969  2.0969  2.1910
  2.2891  2.2891  2.6184  2.5247  2.5247  2.5221  2.4552  2.4127

  free energy =  -0.665557260750E+02  energy without entropy=  -0.665644129780E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1598
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5123: real time    0.5123
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    0.7590: real time    0.7590

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.1301746E-05  (-0.4034641E-08)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6156356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6438
  3.5752  3.2285  0.4597  0.4597  0.5230  0.5230  0.5586  0.6314  0.6314  1.5004
  1.5004  0.8305  0.8305  1.0166  1.0166  0.9428  1.0012  1.0012  1.1217  1.4899
  1.4899  1.5806  1.5806  1.9947  1.9947  1.8922  2.0894  2.0894  2.6357  2.6357
  2.1799  2.1799  2.3216  2.3216  2.5153  2.5153  2.3645  2.4649  2.4194

  free energy =  -0.665557273768E+02  energy without entropy=  -0.665644144586E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5394: real time    0.5395
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7004: real time    0.7005

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.4189478E-06  (-0.2519847E-08)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6156356 magnetization 

  free energy =  -0.665557277957E+02  energy without entropy=  -0.665644149605E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0550: real time    0.0550
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1642: real time    0.1642
    STRESS:  cpu time    0.4417: real time    0.4417
    FORCOR:  cpu time    0.1654: real time    0.1654
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0268: real time    0.0268
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52801

 E6    (eV) :    -0.3637
 E8    (eV) :    -0.1643
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4762.44374  4777.85942 -5631.69300   124.23420     2.46450    -2.50397
  Hartree  4722.59611  4733.89406 -4575.00456    64.13738     1.14593    -1.14094
  E(xc)    -113.47693  -113.58492  -117.68459     0.46982     0.00637    -0.00630
  Local   -9832.72474 -9858.14003  9809.38783  -181.20542    -3.51018     3.51898
  n-local   -17.67642   -19.20272   -19.99606     1.16889    -0.00190     0.00581
  augment    -2.24866    -2.24629    -2.17261    -0.03982    -0.00012     0.00030
  Kinetic   437.50088   448.78430   527.65509   -14.08193    -0.10398     0.14587
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.27767    -0.17883    -0.00133     0.05601     0.00210    -0.00090
  -------------------------------------------------------------------------------------
  Total     -34.48134   -23.43266    -0.12687    -5.26088     0.00273     0.01887
  in kB     -98.59078   -66.99983    -0.36275   -15.04217     0.00780     0.05394
  external pressure =      -55.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =    -55.23 kB
  Total+kin.   -98.461     -66.880      -0.358     -15.027       0.001       0.063


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.08373963 eV

  energy  without entropy=      -67.09242680  energy(sigma->0) =      -67.08591142
  enthalpy is  TOTEN    =       -67.08370466 eV   P V=        0.00003497

 d Force =-0.5485141E-03[-0.181E-02, 0.715E-03]  d Energy =-0.5396990E-03-0.882E-05
 d Force =-0.3477271E+00[-0.353E+00,-0.342E+00]  d Ewald  =-0.3477336E+00 0.647E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.083705  see above
  kinetic energy EKIN   =         0.042882
  kin. lattice  EKIN_LAT=         0.000000  (temperature   41.47 K)
  nose potential ES     =         2.540096
  nose kinetic   EPS    =         2.723237
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777490 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.0355: real time    0.0355
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0384: real time    0.0384
     LOOP+:  cpu time    7.3361: real time    7.3364


--------------------------------------- Iteration    324(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1616
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6426: real time    0.6426
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8681: real time    0.8681

 eigenvalue-minimisations  :   182
 total energy-change (2. order) : 0.4827828E-03  (-0.1455798E-01)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6157576 magnetization 

  free energy =  -0.665552445940E+02  energy without entropy=  -0.665638439323E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1626: real time    0.1626
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7021: real time    0.7024
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0556: real time    0.0557
    MIXING:  cpu time    0.0248: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.9474: real time    0.9477

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.1430509E-03  (-0.2682946E-03)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6158208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6606
  3.3302  3.0924  0.4467  0.4467  0.3974  0.3974  1.7888  1.7888  0.5069  1.2877
  1.2877  0.9654  0.9654  0.7683  0.9777  0.9777  0.9180  0.9315  1.5943  1.5943
  1.4090  1.5783  1.8082  1.8082  2.2272  2.2272  2.3289  2.3289  2.6433  2.5046
  2.5046  2.5269  2.3479  2.3479  2.4172  2.3092

  free energy =  -0.665553876449E+02  energy without entropy=  -0.665640065302E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7261: real time    0.7261
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0262: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    0.9705: real time    0.9705

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.1525064E-04  (-0.1356254E-04)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6158284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6500
  3.3519  3.0960  0.4314  0.4314  0.4751  0.4751  0.4441  1.8904  1.8904  0.8335
  0.8335  1.2714  1.2714  1.0154  1.0154  0.8264  0.8264  0.9393  1.0152  1.3876
  1.6692  1.6692  1.6653  1.7961  1.9132  2.2198  2.2198  2.6391  2.5138  2.5138
  2.3243  2.3243  2.5241  2.3203  2.3203  2.4017  2.2938

  free energy =  -0.665554028956E+02  energy without entropy=  -0.665640236801E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1574
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.8085: real time    0.8085
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.0531: real time    1.0531

 eigenvalue-minimisations  :   246
 total energy-change (2. order) :-0.3246306E-05  (-0.5455064E-06)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6158327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6350
  3.3599  3.0967  0.3517  0.3517  0.4564  0.4564  1.8601  1.8601  0.5703  0.8638
  0.8638  0.7323  0.7323  0.9925  0.9925  0.9330  0.9595  0.9595  1.3798  1.3798
  1.3867  1.6788  1.6788  1.6528  2.3013  2.3013  2.6389  2.5064  2.5064  2.2776
  2.2776  2.5173  2.3643  2.3643  2.3566  2.3566  1.8624  1.9478

  free energy =  -0.665554061419E+02  energy without entropy=  -0.665640264573E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1604
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5079: real time    0.5080
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6705: real time    0.6705

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.8632192E-06  (-0.8631540E-08)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6158327 magnetization 

  free energy =  -0.665554070051E+02  energy without entropy=  -0.665640269852E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0545: real time    0.0545
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1650: real time    0.1650
    STRESS:  cpu time    0.4441: real time    0.4441
    FORCOR:  cpu time    0.1621: real time    0.1621
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0281: real time    0.0281
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52825

 E6    (eV) :    -0.3638
 E8    (eV) :    -0.1644
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.52612  4779.17825 -5631.69885   124.25083     2.40253    -2.39500
  Hartree  4722.39752  4734.38761 -4574.92032    64.25823     1.11836    -1.08731
  E(xc)    -113.48866  -113.59089  -117.69367     0.46929     0.00619    -0.00604
  Local   -9831.67264 -9859.81895  9809.27359  -181.37135    -3.42375     3.36015
  n-local   -17.70091   -19.19102   -20.00314     1.16656    -0.00166     0.00599
  augment    -2.24962    -2.24833    -2.17344    -0.03976    -0.00011     0.00029
  Kinetic   437.79740   448.61003   527.70798   -14.02885    -0.10151     0.13996
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.27424    -0.18621    -0.00133     0.05589     0.00198    -0.00088
  -------------------------------------------------------------------------------------
  Total     -34.28267   -23.47715    -0.12683    -5.23916     0.00203     0.01716
  in kB     -98.02272   -67.12706    -0.36264   -14.98006     0.00582     0.04908
  external pressure =      -55.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =    -55.09 kB
  Total+kin.   -97.898     -67.016      -0.358     -14.950      -0.001       0.056


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.08365813 eV

  energy  without entropy=      -67.09227811  energy(sigma->0) =      -67.08581313
  enthalpy is  TOTEN    =       -67.08362316 eV   P V=        0.00003497

 d Force =-0.8178399E-04[-0.125E-02, 0.109E-02]  d Energy =-0.8149933E-04-0.285E-06
 d Force =-0.3953499E+00[-0.401E+00,-0.389E+00]  d Ewald  =-0.3953569E+00 0.707E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1604


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.083623  see above
  kinetic energy EKIN   =         0.040732
  kin. lattice  EKIN_LAT=         0.000000  (temperature   39.39 K)
  nose potential ES     =         2.555492
  nose kinetic   EPS    =         2.709926
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777474 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.0369: real time    0.0369
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0383: real time    0.0383
     LOOP+:  cpu time    5.6610: real time    5.6614


--------------------------------------- Iteration    325(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6360: real time    0.6360
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0065: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8615: real time    0.8615

 eigenvalue-minimisations  :   182
 total energy-change (2. order) :-0.1879615E-03  (-0.1368663E-01)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6159882 magnetization 

  free energy =  -0.665555941034E+02  energy without entropy=  -0.665642401667E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1630: real time    0.1630
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6757: real time    0.6757
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0630: real time    0.0630
    MIXING:  cpu time    0.0272: real time    0.0272
    --------------------------------------------
      LOOP:  cpu time    0.9309: real time    0.9309

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.1165474E-03  (-0.2495840E-03)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6160483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6536
  3.2325  0.5641  0.5641  0.3440  0.4628  0.4628  0.6471  0.6471  1.0094  1.0094
  1.3923  1.3923  1.7003  1.7003  0.9823  0.9823  1.1503  1.5542  1.8127  1.8127
  1.6703  2.0989  2.0989  2.6472  2.6472  2.5486  2.5486  2.5730  2.4406  2.4406
  2.2966  2.2966  2.2930  1.8785  1.9760

  free energy =  -0.665557106508E+02  energy without entropy=  -0.665643540750E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1570
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7458: real time    0.7458
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.9862: real time    0.9862

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.2064783E-04  (-0.1648738E-04)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6160520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6442
  3.2244  0.5609  0.5609  0.3336  0.5391  0.5391  0.8312  0.8312  0.6427  1.3885
  1.3885  0.7952  0.9696  0.9696  1.6955  1.6955  1.2025  1.2025  1.3899  1.6942
  1.8341  1.8341  2.7275  2.0865  2.0865  2.5749  2.5749  2.6251  2.5719  2.3792
  2.3792  2.3574  2.2968  2.2968  2.1662  1.9458

  free energy =  -0.665557312986E+02  energy without entropy=  -0.665643740094E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1577: real time    0.1577
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7855: real time    0.7855
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0340: real time    0.0340
    --------------------------------------------
      LOOP:  cpu time    1.0349: real time    1.0349

 eigenvalue-minimisations  :   242
 total energy-change (2. order) :-0.1788844E-05  (-0.5370751E-06)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6160567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6309
  3.2307  0.4553  0.4553  0.9691  0.9691  0.3425  0.6727  0.6727  0.6032  0.6032
  1.3337  1.3337  1.6502  1.6502  0.9808  0.9808  1.0452  1.0452  1.2803  2.7528
  2.6732  2.6732  1.5958  1.5958  2.6076  1.8919  1.8919  2.1081  2.1081  1.9304
  2.4791  2.3263  2.3263  2.1527  2.3612  2.2979  2.2979

  free energy =  -0.665557330874E+02  energy without entropy=  -0.665643771360E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5540: real time    0.5541
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0576: real time    0.0576
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.8004: real time    0.8005

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2434518E-05  (-0.1032565E-07)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6160567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6438
  3.2162  2.9867  0.3407  0.4883  0.4883  0.8036  0.8036  0.5900  0.5900  1.2757
  1.2757  0.8801  0.8801  1.1188  1.1188  0.8953  1.0347  1.0347  1.6937  1.6937
  1.2378  2.5845  2.5845  2.6704  2.6182  2.1363  2.1363  1.7821  1.7821  1.8947
  1.8947  2.0113  2.2971  2.2971  2.4307  2.2830  2.2830  2.3320

  free energy =  -0.665557355220E+02  energy without entropy=  -0.665643796066E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1565: real time    0.1565
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5497: real time    0.5497
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0343: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time    0.7988: real time    0.7988

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1107162E-05  (-0.5433105E-08)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6160566 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6488
  3.3609  0.3255  0.4529  0.4529  0.9213  0.9213  0.5796  0.5796  0.7793  0.7793
  1.2925  1.2925  0.9826  0.9826  0.9960  0.9960  0.9987  1.5453  1.5453  2.8891
  1.4919  1.5364  2.6666  2.6666  2.6285  2.6285  2.0947  2.0947  1.8794  1.8794
  1.9195  1.9754  2.3835  2.3835  2.2346  2.2346  2.2144  2.3203  2.3992

  free energy =  -0.665557366291E+02  energy without entropy=  -0.665643805743E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1605
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5396: real time    0.5396
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7022: real time    0.7022

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.7569643E-06  (-0.3122880E-08)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6160566 magnetization 

  free energy =  -0.665557373861E+02  energy without entropy=  -0.665643815661E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0554: real time    0.0554
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1624: real time    0.1624
    STRESS:  cpu time    0.4380: real time    0.4380
    FORCOR:  cpu time    0.1632: real time    0.1632
    FORHAR:  cpu time    0.0432: real time    0.0432
    MIXING:  cpu time    0.0286: real time    0.0286
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52850

 E6    (eV) :    -0.3640
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4760.52720  4780.61674 -5631.70616   124.53477     2.32734    -2.27945
  Hartree  4722.18365  4734.92942 -4574.83088    64.44708     1.08438    -1.03023
  E(xc)    -113.50155  -113.59743  -117.70367     0.46957     0.00598    -0.00576
  Local   -9830.52764 -9861.65396  9809.15170  -181.83879    -3.31811     3.19130
  n-local   -17.72856   -19.17826   -20.01179     1.16473    -0.00147     0.00617
  augment    -2.25068    -2.25056    -2.17435    -0.03985    -0.00010     0.00029
  Kinetic   438.12522   448.41482   527.76742   -14.00846    -0.09829     0.13326
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.27078    -0.19418    -0.00133     0.05568     0.00184    -0.00085
  -------------------------------------------------------------------------------------
  Total     -34.06078   -23.53105    -0.12670    -5.21528     0.00157     0.01473
  in kB     -97.38829   -67.28117    -0.36227   -14.91179     0.00449     0.04211
  external pressure =      -55.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =    -54.93 kB
  Total+kin.   -97.269     -67.176      -0.357     -14.868      -0.002       0.046


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.08424129 eV

  energy  without entropy=      -67.09288547  energy(sigma->0) =      -67.08640233
  enthalpy is  TOTEN    =       -67.08420631 eV   P V=        0.00003497

 d Force = 0.5822998E-03[-0.519E-03, 0.168E-02]  d Energy = 0.5831560E-03-0.856E-06
 d Force =-0.4322559E+00[-0.438E+00,-0.426E+00]  d Ewald  =-0.4322626E+00 0.676E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1567


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.084206  see above
  kinetic energy EKIN   =         0.039332
  kin. lattice  EKIN_LAT=         0.000000  (temperature   38.04 K)
  nose potential ES     =         2.570851
  nose kinetic   EPS    =         2.696557
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777466 eV

  maximum distance moved by ions :      0.86E-03

    WAVPRE:  cpu time    0.0357: real time    0.0357
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    7.2553: real time    7.2556


--------------------------------------- Iteration    326(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.6199: real time    0.6200
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8419: real time    0.8419

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.9706692E-03  (-0.1319340E-01)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6162346 magnetization 

  free energy =  -0.665567072983E+02  energy without entropy=  -0.665654873386E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1617: real time    0.1617
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6949: real time    0.6950
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    0.9395: real time    0.9396

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.1081862E-03  (-0.2395848E-03)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6162926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6740
  3.3519  0.6260  0.6260  0.4231  0.5163  0.5163  0.9666  0.9666  0.6301  0.8528
  0.8528  1.3566  1.3566  1.0921  1.0921  2.8536  1.3595  1.3595  1.4471  1.4471
  1.8130  1.8130  2.3912  2.3912  2.6121  2.6121  2.4750  2.4750  2.5581  2.0092
  2.0092  2.4313  2.3460  2.3460  2.1440  2.1440

  free energy =  -0.665568154845E+02  energy without entropy=  -0.665655704287E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1561: real time    0.1561
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7474: real time    0.7474
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0298: real time    0.0298
    --------------------------------------------
      LOOP:  cpu time    0.9913: real time    0.9913

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.2029648E-04  (-0.1557119E-04)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6162924 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6546
  3.3519  0.4466  0.4466  0.4230  0.6733  0.6733  0.8398  0.8398  0.6592  1.3262
  1.3262  0.8391  0.9460  0.9460  1.1182  1.1182  1.1998  1.4418  1.4418  2.8436
  1.8551  1.8551  1.6153  2.3831  2.3831  2.6250  2.6250  2.4975  2.4975  2.5642
  2.0189  2.0189  2.4391  2.3419  2.3419  2.1300  2.1300

  free energy =  -0.665568357810E+02  energy without entropy=  -0.665655918665E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7892: real time    0.7895
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0319: real time    1.0322

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.1426605E-05  (-0.4862301E-06)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6162985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6308
  3.4254  0.5039  0.5039  0.8366  0.8366  0.5778  0.5778  0.4668  0.4798  1.3622
  1.3622  0.6993  0.9409  0.9409  0.9504  1.1470  1.1470  1.1912  2.8834  1.4957
  1.4957  1.7031  1.7031  1.9800  1.9800  2.5612  2.5612  2.5919  2.5919  2.2778
  2.2778  2.5336  2.4075  2.3227  2.3227  2.1825  2.0749  2.0749

  free energy =  -0.665568372076E+02  energy without entropy=  -0.665655929086E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1539: real time    0.1539
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5342: real time    0.5342
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6900: real time    0.6901

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2682123E-06  (-0.9588438E-08)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6162985 magnetization 

  free energy =  -0.665568374758E+02  energy without entropy=  -0.665655928387E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0545: real time    0.0545
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1636: real time    0.1636
    STRESS:  cpu time    0.4379: real time    0.4379
    FORCOR:  cpu time    0.1625: real time    0.1625
    FORHAR:  cpu time    0.0427: real time    0.0427
    MIXING:  cpu time    0.0282: real time    0.0282
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52875

 E6    (eV) :    -0.3642
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.48822  4782.12352 -5631.71476   125.07147     2.23942    -2.15758
  Hartree  4721.96441  4735.49970 -4574.73727    64.69803     1.04418    -0.96999
  E(xc)    -113.51529  -113.60449  -117.71438     0.47063     0.00574    -0.00546
  Local   -9829.33817 -9863.57990  9809.02416  -182.58865    -3.19395     3.01313
  n-local   -17.75855   -19.16487   -20.02156     1.16334    -0.00132     0.00635
  augment    -2.25180    -2.25289    -2.17532    -0.04007    -0.00009     0.00029
  Kinetic   438.47383   448.20488   527.83101   -14.02043    -0.09429     0.12579
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26732    -0.20230    -0.00133     0.05540     0.00169    -0.00083
  -------------------------------------------------------------------------------------
  Total     -33.82233   -23.59400    -0.12709    -5.19029     0.00136     0.01171
  in kB     -96.70650   -67.46115    -0.36337   -14.84033     0.00389     0.03347
  external pressure =      -54.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.07 kB
  total pressure  =    -54.77 kB
  Total+kin.   -96.590     -67.359      -0.358     -14.787      -0.002       0.034


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.08558985 eV

  energy  without entropy=      -67.09434522  energy(sigma->0) =      -67.08777869
  enthalpy is  TOTEN    =       -67.08555488 eV   P V=        0.00003497

 d Force = 0.1343192E-02[ 0.284E-03, 0.240E-02]  d Energy = 0.1348565E-02-0.537E-05
 d Force =-0.4591952E+00[-0.466E+00,-0.453E+00]  d Ewald  =-0.4592006E+00 0.544E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1553: real time    0.1553


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.085555  see above
  kinetic energy EKIN   =         0.038740
  kin. lattice  EKIN_LAT=         0.000000  (temperature   37.46 K)
  nose potential ES     =         2.586171
  nose kinetic   EPS    =         2.683172
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777471 eV

  maximum distance moved by ions :      0.75E-03

    WAVPRE:  cpu time    0.0366: real time    0.0366
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time    5.6332: real time    5.6337


--------------------------------------- Iteration    327(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1557: real time    0.1557
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6169: real time    0.6169
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8353: real time    0.8353

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1727403E-02  (-0.1307578E-01)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6164903 magnetization 

  free energy =  -0.665585646109E+02  energy without entropy=  -0.665675522246E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1540: real time    0.1540
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6896: real time    0.6897
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9276: real time    0.9277

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.1008011E-03  (-0.2347204E-03)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6165487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6487
  0.5374  0.5374  0.7227  0.7227  0.5121  0.5121  1.0467  1.0467  0.9002  0.9002
  0.9033  0.9033  1.1555  1.2184  1.2184  1.6145  1.6145  2.9951  1.4701  1.8640
  1.8640  2.1099  2.1099  1.9638  2.5817  2.5817  2.3525  2.3525  2.6959  2.4318
  2.4318  2.5805  2.4294  2.4294  2.3946

  free energy =  -0.665586654120E+02  energy without entropy=  -0.665676067508E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1527: real time    0.1527
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7380: real time    0.7380
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0255: real time    0.0255
    --------------------------------------------
      LOOP:  cpu time    0.9724: real time    0.9724

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.1722692E-04  (-0.1537731E-04)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6165458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6268
  0.6969  0.6969  0.7144  0.7144  0.4682  0.4682  0.6755  0.6755  0.8924  0.8924
  1.0955  1.0955  0.9515  1.6117  1.6117  1.1529  1.2769  1.2769  1.4752  2.9642
  1.8592  1.8592  2.1064  2.1064  1.9780  2.3523  2.3523  2.5723  2.5723  2.7025
  2.4432  2.4432  2.5802  2.4051  2.4051  2.4220

  free energy =  -0.665586826389E+02  energy without entropy=  -0.665676255878E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1525: real time    0.1525
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7217: real time    0.7218
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.8762: real time    0.8762

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.7241511E-06  (-0.5165857E-06)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6165458 magnetization 

  free energy =  -0.665586833631E+02  energy without entropy=  -0.665676268005E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0555: real time    0.0555
    FORLOC:  cpu time    0.0126: real time    0.0126
    FORNL :  cpu time    0.1659: real time    0.1659
    STRESS:  cpu time    0.4368: real time    0.4368
    FORCOR:  cpu time    0.1606: real time    0.1606
    FORHAR:  cpu time    0.0420: real time    0.0420
    MIXING:  cpu time    0.0264: real time    0.0264
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52898

 E6    (eV) :    -0.3644
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4758.45269  4783.64584 -5631.72441   125.83564     2.13929    -2.02940
  Hartree  4721.75142  4736.07989 -4574.64093    65.00474     0.99813    -0.90693
  E(xc)    -113.52948  -113.61192  -117.72548     0.47241     0.00546    -0.00514
  Local   -9828.15683 -9865.53087  9808.89353  -183.59245    -3.05218     2.82619
  n-local   -17.79009   -19.15137   -20.03208     1.16236    -0.00121     0.00650
  augment    -2.25294    -2.25525    -2.17633    -0.04039    -0.00009     0.00027
  Kinetic   438.83321   447.98764   527.89722   -14.06269    -0.08964     0.11765
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26389    -0.21018    -0.00134     0.05509     0.00153    -0.00079
  -------------------------------------------------------------------------------------
  Total     -33.57356   -23.66387    -0.12745    -5.16530     0.00130     0.00835
  in kB     -95.99521   -67.66092    -0.36443   -14.76888     0.00370     0.02388
  external pressure =      -54.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.07 kB
  total pressure  =    -54.60 kB
  Total+kin.   -95.881     -67.558      -0.359     -14.712      -0.001       0.019


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.08766470 eV

  energy  without entropy=      -67.09660814  energy(sigma->0) =      -67.08990056
  enthalpy is  TOTEN    =       -67.08762973 eV   P V=        0.00003497

 d Force = 0.2071789E-02[ 0.102E-02, 0.312E-02]  d Energy = 0.2074850E-02-0.306E-05
 d Force =-0.4771404E+00[-0.484E+00,-0.470E+00]  d Ewald  =-0.4771438E+00 0.339E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1609: real time    0.1609


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.087630  see above
  kinetic energy EKIN   =         0.038884
  kin. lattice  EKIN_LAT=         0.000000  (temperature   37.60 K)
  nose potential ES     =         2.601454
  nose kinetic   EPS    =         2.669811
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777481 eV

  maximum distance moved by ions :      0.87E-03

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0378: real time    0.0378
     LOOP+:  cpu time    4.7537: real time    4.7538


--------------------------------------- Iteration    328(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6316: real time    0.6318
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0574: real time    0.0574
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8553: real time    0.8555

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2329209E-02  (-0.1328576E-01)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6167526 magnetization 

  free energy =  -0.665610118483E+02  energy without entropy=  -0.665702646954E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7037: real time    0.7037
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.9480: real time    0.9480

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.9150610E-04  (-0.2372106E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6168170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6270
  3.0045  0.8746  0.8746  0.3639  0.7551  0.7551  0.5694  0.5694  0.6122  0.7568
  0.7568  1.0552  1.0552  0.9802  1.0411  1.0411  1.4028  1.4028  1.2441  1.7122
  1.7122  2.5801  2.5801  2.6844  2.6082  2.6082  2.3748  2.3748  2.1019  2.1019
  1.7290  1.7290  2.4496  2.4496  2.3975  2.2332  2.2332  2.0503

  free energy =  -0.665611033544E+02  energy without entropy=  -0.665702942985E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1649: real time    0.1649
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8200: real time    0.8200
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    1.0746: real time    1.0746

 eigenvalue-minimisations  :   250
 total energy-change (2. order) :-0.1903765E-04  (-0.1536523E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6168083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6145
  2.9780  0.8557  0.8557  0.6060  0.6060  0.4078  0.4078  0.9249  0.9249  0.7543
  0.7543  0.7276  1.0476  1.0476  1.4144  1.4144  1.0357  1.0357  1.0645  1.2438
  1.7628  1.7628  2.6955  2.6955  2.5714  2.5714  1.7080  2.0736  2.0736  2.3324
  2.3324  2.5323  2.4235  2.4235  2.4101  2.2220  2.2220  2.0239  2.0239

  free energy =  -0.665611223921E+02  energy without entropy=  -0.665703138740E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1632: real time    0.1632
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7278: real time    0.7308
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9759: real time    0.9789

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.3140232E-05  (-0.5243085E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6168154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6337
  0.7824  0.7824  0.4980  0.4980  0.4861  0.7034  0.7034  1.0723  1.0723  0.8198
  0.8198  0.8652  0.8652  1.2639  1.2639  2.9685  1.9140  1.9140  1.4609  1.6735
  1.9504  1.9504  2.5447  2.5447  2.6616  2.6616  2.0035  2.0035  2.1714  2.1714
  2.5117  2.4391  2.4391  2.3503  2.3503

  free energy =  -0.665611255323E+02  energy without entropy=  -0.665703170627E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5264: real time    0.5264
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0246: real time    0.0246
    --------------------------------------------
      LOOP:  cpu time    0.7655: real time    0.7655

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1205357E-05  (-0.1266104E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6168153 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6410
  0.8506  0.8506  0.5222  0.5222  0.5132  0.6638  0.6638  0.7899  0.7899  1.0600
  1.0600  1.1144  1.1144  1.0742  1.0742  1.9797  1.9797  2.8663  1.5334  1.5334
  2.5108  2.5108  2.6665  2.6665  2.5231  2.5231  2.4333  2.4333  2.3498  2.3498
  2.0085  2.0085  1.5502  1.8120  2.1074  2.0665

  free energy =  -0.665611267377E+02  energy without entropy=  -0.665703180518E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1608
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5150: real time    0.5151
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6778: real time    0.6778

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.6702094E-06  (-0.6604282E-08)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6168153 magnetization 

  free energy =  -0.665611274079E+02  energy without entropy=  -0.665703184183E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0543: real time    0.0543
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1637: real time    0.1637
    STRESS:  cpu time    0.4441: real time    0.4441
    FORCOR:  cpu time    0.1696: real time    0.1696
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0255: real time    0.0255
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52918

 E6    (eV) :    -0.3645
 E8    (eV) :    -0.1647
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4757.46444  4785.13157 -5631.73480   126.79252     2.02749    -1.89479
  Hartree  4721.55798  4736.65375 -4574.54509    65.35925     0.94656    -0.84133
  E(xc)    -113.54366  -113.61953  -117.73669     0.47479     0.00516    -0.00480
  Local   -9827.03736 -9867.44427  9808.76417  -184.81310    -2.89359     2.63087
  n-local   -17.82267   -19.13843   -20.04334     1.16183    -0.00113     0.00662
  augment    -2.25412    -2.25762    -2.17737    -0.04082    -0.00009     0.00025
  Kinetic   439.19417   447.77049   527.96584   -14.13265    -0.08441     0.10885
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26048    -0.21745    -0.00134     0.05479     0.00138    -0.00076
  -------------------------------------------------------------------------------------
  Total     -33.31936   -23.73914    -0.12626    -5.14339     0.00137     0.00491
  in kB     -95.26839   -67.87614    -0.36101   -14.70624     0.00392     0.01404
  external pressure =      -54.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =    -54.43 kB
  Total+kin.   -95.155     -67.771      -0.355     -14.651       0.000       0.004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.09030635 eV

  energy  without entropy=      -67.09949736  energy(sigma->0) =      -67.09260410
  enthalpy is  TOTEN    =       -67.09027137 eV   P V=        0.00003497

 d Force = 0.2640042E-02[ 0.157E-02, 0.371E-02]  d Energy = 0.2641643E-02-0.160E-05
 d Force =-0.4870888E+00[-0.494E+00,-0.480E+00]  d Ewald  =-0.4870898E+00 0.950E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1643: real time    0.1643


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.090271  see above
  kinetic energy EKIN   =         0.039573
  kin. lattice  EKIN_LAT=         0.000000  (temperature   38.27 K)
  nose potential ES     =         2.616698
  nose kinetic   EPS    =         2.656505
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777495 eV

  maximum distance moved by ions :      0.98E-03

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0369: real time    0.0369
     LOOP+:  cpu time    6.4539: real time    6.4572


--------------------------------------- Iteration    329(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6127: real time    0.6127
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8376: real time    0.8376

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2670074E-02  (-0.1371250E-01)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6170172 magnetization 

  free energy =  -0.665637968121E+02  energy without entropy=  -0.665733523614E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1614
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6969: real time    0.6969
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9438: real time    0.9439

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.9615153E-04  (-0.2441245E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6170880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6447
  0.4728  0.4728  0.8708  0.8708  0.4376  0.7784  0.7784  0.7176  0.7176  0.6824
  1.0412  1.0412  0.8923  2.8678  2.5504  2.5504  2.7868  2.6530  2.6530  1.2709
  1.2709  1.6802  1.6802  1.5731  1.5731  1.2854  2.0299  2.0299  2.6299  2.3531
  2.3531  2.4665  2.4665  2.3198  2.0639  2.0639  1.8666  1.6846

  free energy =  -0.665638929636E+02  energy without entropy=  -0.665733749191E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1662: real time    0.1662
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7053: real time    0.7054
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0298: real time    0.0298
    --------------------------------------------
      LOOP:  cpu time    0.9591: real time    0.9592

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.2144979E-04  (-0.1572104E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6170704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6363
  0.7759  0.7759  0.4334  0.4334  0.3998  0.5354  0.7543  0.7543  0.9403  0.9403
  0.8424  0.8424  1.1498  1.1498  1.2654  1.2654  1.1842  1.8251  1.8251  1.4835
  1.4835  2.7408  2.7408  2.8501  2.8257  2.5648  2.5648  1.7279  2.6102  2.0287
  2.0287  2.3314  2.3314  2.4413  2.4413  2.3726  1.8703  2.1420  2.1420

  free energy =  -0.665639144134E+02  energy without entropy=  -0.665733957921E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1635: real time    0.1635
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7109: real time    0.7109
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.9587: real time    0.9588

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.2942032E-05  (-0.5372730E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6170784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6856
  0.9950  0.9950  0.4691  0.4691  0.3356  2.8250  2.8250  0.5882  0.5882  0.9219
  0.9219  0.8421  2.4167  2.4167  1.6433  1.6433  1.2405  1.2405  1.1740  1.3481
  1.7423  1.7423  2.6579  2.6579  2.7046  2.0719  2.0719  2.4738  2.4738  2.3939
  2.3503  2.2961  1.6803  1.9629  1.8153

  free energy =  -0.665639173554E+02  energy without entropy=  -0.665733990020E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1651: real time    0.1651
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5496: real time    0.5496
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7167: real time    0.7167

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2390734E-06  (-0.1459005E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6170784 magnetization 

  free energy =  -0.665639175945E+02  energy without entropy=  -0.665733991377E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0545: real time    0.0545
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1630: real time    0.1630
    STRESS:  cpu time    0.4437: real time    0.4437
    FORCOR:  cpu time    0.1690: real time    0.1690
    FORHAR:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0299: real time    0.0299
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52934

 E6    (eV) :    -0.3646
 E8    (eV) :    -0.1647
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4756.56543  4786.53118 -5631.74558   127.90011     1.90460    -1.75363
  Hartree  4721.39194  4737.19986 -4574.44735    65.75339     0.88982    -0.77349
  E(xc)    -113.55769  -113.62741  -117.74794     0.47768     0.00483    -0.00444
  Local   -9826.02666 -9869.25369  9808.63357  -186.20697    -2.71918     2.42754
  n-local   -17.85536   -19.12647   -20.05463     1.16188    -0.00107     0.00667
  augment    -2.25532    -2.25993    -2.17843    -0.04131    -0.00008     0.00023
  Kinetic   439.54660   447.56123   528.03323   -14.22626    -0.07868     0.09949
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25710    -0.22385    -0.00134     0.05453     0.00123    -0.00072
  -------------------------------------------------------------------------------------
  Total     -33.06582   -23.81672    -0.12612    -5.12694     0.00148     0.00164
  in kB     -94.54345   -68.09795    -0.36060   -14.65922     0.00422     0.00468
  external pressure =      -54.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =    -54.26 kB
  Total+kin.   -94.429     -67.989      -0.354     -14.612       0.002      -0.010


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.09325436 eV

  energy  without entropy=      -67.10273590  energy(sigma->0) =      -67.09562474
  enthalpy is  TOTEN    =       -67.09321938 eV   P V=        0.00003497

 d Force = 0.2945785E-02[ 0.183E-02, 0.406E-02]  d Energy = 0.2948011E-02-0.223E-05
 d Force =-0.4898155E+00[-0.497E+00,-0.483E+00]  d Ewald  =-0.4898149E+00-0.556E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1628: real time    0.1628


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.093219  see above
  kinetic energy EKIN   =         0.040528
  kin. lattice  EKIN_LAT=         0.000000  (temperature   39.19 K)
  nose potential ES     =         2.631905
  nose kinetic   EPS    =         2.643275
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777512 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.0363: real time    0.0363
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0370: real time    0.0370
     LOOP+:  cpu time    5.5743: real time    5.5746


--------------------------------------- Iteration    330(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1618
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6123: real time    0.6123
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8372: real time    0.8372

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2696028E-02  (-0.1422452E-01)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6172789 magnetization 

  free energy =  -0.665666133831E+02  energy without entropy=  -0.665764910627E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1782: real time    0.1783
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7232: real time    0.7232
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    0.9847: real time    0.9848

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.1115826E-03  (-0.2531536E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6173510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6779
  0.9581  0.9581  0.2249  0.4862  0.4862  0.6618  0.7658  0.7658  0.8966  0.8966
  1.5424  1.5424  1.0666  1.0666  1.0367  1.1788  2.8273  2.8273  1.4262  2.6722
  2.6722  2.3467  2.3467  1.6066  1.9437  1.9437  2.5697  2.5697  2.0939  2.0939
  2.4457  2.3931  2.3931  2.2880  2.2880  1.8997  1.8997

  free energy =  -0.665667249657E+02  energy without entropy=  -0.665765207680E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1601
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7561: real time    0.7561
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    1.0050: real time    1.0050

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.2082748E-04  (-0.1618142E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6173311 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6621
  0.9847  0.9847  0.2562  0.4595  0.4595  0.9076  0.9076  0.7558  0.7558  0.7526
  0.8748  0.8748  1.4958  1.4958  1.0692  1.0692  2.8350  2.8350  1.3300  1.7775
  1.7775  2.7341  2.6695  2.6695  2.2767  2.2767  1.7388  1.7388  1.9471  1.9471
  2.1026  2.1026  2.5355  2.4425  2.4031  2.4031  2.2562  2.2562

  free energy =  -0.665667457932E+02  energy without entropy=  -0.665765414399E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1638: real time    0.1638
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7300: real time    0.7301
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0299: real time    0.0299
    --------------------------------------------
      LOOP:  cpu time    0.9805: real time    0.9806

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.1372387E-05  (-0.5577265E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6173399 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6601
  0.9750  0.9750  0.2673  0.4540  0.4540  0.7526  0.7526  0.7247  0.7247  0.9889
  0.9889  0.9433  0.9433  1.6286  1.6286  1.2232  1.2232  2.8509  2.8509  1.2791
  1.4415  2.1691  2.1691  1.8353  1.8353  1.7937  1.9910  1.9910  2.6732  2.6732
  2.7112  2.1608  2.1608  2.3276  2.3276  2.5335  2.4539  2.4329  2.4329

  free energy =  -0.665667471656E+02  energy without entropy=  -0.665765427868E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1634: real time    0.1634
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5035: real time    0.5035
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6689: real time    0.6689

 eigenvalue-minimisations  :   130
 total energy-change (2. order) : 0.1523813E-06  (-0.1459476E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6173399 magnetization 

  free energy =  -0.665667470132E+02  energy without entropy=  -0.665765426169E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0543: real time    0.0543
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1623: real time    0.1623
    STRESS:  cpu time    0.4433: real time    0.4433
    FORCOR:  cpu time    0.1722: real time    0.1722
    FORHAR:  cpu time    0.0473: real time    0.0473
    MIXING:  cpu time    0.0283: real time    0.0283
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52945

 E6    (eV) :    -0.3647
 E8    (eV) :    -0.1648
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4755.79393  4787.79924 -5631.75639   129.11182     1.77125    -1.60587
  Hartree  4721.26354  4737.70337 -4574.34917    66.17836     0.82832    -0.70371
  E(xc)    -113.57123  -113.63544  -117.75901     0.48092     0.00448    -0.00407
  Local   -9825.17036 -9870.90343  9808.50405  -187.72643    -2.52997     2.21662
  n-local   -17.88771   -19.11600   -20.06589     1.16266    -0.00102     0.00664
  augment    -2.25655    -2.26215    -2.17948    -0.04183    -0.00008     0.00020
  Kinetic   439.88279   447.36702   528.09897   -14.33905    -0.07255     0.08963
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25375    -0.22919    -0.00134     0.05433     0.00109    -0.00068
  -------------------------------------------------------------------------------------
  Total     -32.81698   -23.89423    -0.12592    -5.11923     0.00152    -0.00124
  in kB     -93.83197   -68.31958    -0.36003   -14.63715     0.00435    -0.00353
  external pressure =      -54.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =    -54.09 kB
  Total+kin.   -93.716     -68.207      -0.352     -14.601       0.003      -0.023


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.09619670 eV

  energy  without entropy=      -67.10599230  energy(sigma->0) =      -67.09864560
  enthalpy is  TOTEN    =       -67.09616172 eV   P V=        0.00003497

 d Force = 0.2937434E-02[ 0.177E-02, 0.411E-02]  d Energy = 0.2942342E-02-0.491E-05
 d Force =-0.4857523E+00[-0.492E+00,-0.479E+00]  d Ewald  =-0.4857503E+00-0.195E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1609: real time    0.1609


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.096162  see above
  kinetic energy EKIN   =         0.041435
  kin. lattice  EKIN_LAT=         0.000000  (temperature   40.07 K)
  nose potential ES     =         2.647073
  nose kinetic   EPS    =         2.630126
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777528 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     4.180 mean value of <T> :    40.272
 mean temperature <T/S>/<1/S>  :    40.308

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    5.6379: real time    5.6382


--------------------------------------- Iteration    331(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1646: real time    0.1646
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6365: real time    0.6366
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.8680: real time    0.8681

 eigenvalue-minimisations  :   182
 total energy-change (2. order) :-0.2415227E-02  (-0.1467811E-01)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6175379 magnetization 

  free energy =  -0.665691623925E+02  energy without entropy=  -0.665793635870E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1602: real time    0.1602
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7101: real time    0.7101
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    0.9541: real time    0.9541

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.1208231E-03  (-0.2613227E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6176067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7003
  1.1419  1.1419  0.2980  0.2980  3.0397  3.0397  0.6215  1.0225  1.0225  0.7667
  0.7667  1.4220  1.4220  0.9593  1.0421  1.0421  1.3196  1.3196  2.4226  2.4226
  1.4844  1.4844  1.9547  1.9547  2.7196  2.7038  2.4897  2.4391  2.4391  2.4120
  2.4120  2.1862  2.1862  1.8709  1.8709  2.0732

  free energy =  -0.665692832156E+02  energy without entropy=  -0.665793980771E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1560: real time    0.1560
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7316: real time    0.7317
       DOS:  cpu time    0.0001: real time    0.0002
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    0.9734: real time    0.9734

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.2367329E-04  (-0.1653080E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6175891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6844
  0.2796  0.2796  0.9777  0.9777  3.0959  3.0959  0.6354  1.0265  1.0265  0.9197
  0.9197  0.8594  0.8594  1.3841  1.3841  1.0597  1.0597  1.4307  1.4307  2.4214
  2.4214  1.3641  2.7528  2.7121  2.4854  2.4890  2.4890  2.3682  2.3682  1.9542
  1.9542  2.1990  2.1990  1.6893  1.8491  1.8491  2.0536

  free energy =  -0.665693068889E+02  energy without entropy=  -0.665794222249E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7940: real time    0.7940
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0577: real time    0.0577
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.0391: real time    1.0391

 eigenvalue-minimisations  :   246
 total energy-change (2. order) :-0.1945573E-05  (-0.5911421E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6175979 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6640
  3.1056  3.1056  0.3093  0.3093  0.9707  0.9707  0.4258  1.1990  1.1990  0.9275
  0.9275  0.7692  0.7692  1.3463  1.3463  1.0483  1.0483  1.0534  1.0534  2.7726
  2.7535  2.3032  2.3032  1.8293  1.8293  1.5245  1.5245  2.4773  2.4773  2.4661
  2.4111  2.4111  1.9480  1.9480  2.1118  2.1118  2.2099  1.9354

  free energy =  -0.665693088345E+02  energy without entropy=  -0.665794245145E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5268: real time    0.5268
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6859: real time    0.6860

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.4205008E-06  (-0.6884747E-08)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6175979 magnetization 

  free energy =  -0.665693092550E+02  energy without entropy=  -0.665794249494E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1669: real time    0.1669
    STRESS:  cpu time    0.4389: real time    0.4389
    FORCOR:  cpu time    0.1845: real time    0.1845
    FORHAR:  cpu time    0.0462: real time    0.0464
    MIXING:  cpu time    0.0458: real time    0.0459
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52952

 E6    (eV) :    -0.3647
 E8    (eV) :    -0.1648
 % E8        : 31.12
    FORVDW:  cpu time    0.0055: real time    0.0055

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4755.18277  4788.89574 -5631.76683   130.37965     1.62817    -1.45163
  Hartree  4721.18039  4738.15123 -4574.25198    66.62346     0.76240    -0.63224
  E(xc)    -113.58403  -113.64358  -117.76976     0.48439     0.00410    -0.00368
  Local   -9824.50575 -9872.34484  9808.37747  -189.32000    -2.32697     1.99860
  n-local   -17.91932   -19.10748   -20.07707     1.16429    -0.00098     0.00651
  augment    -2.25781    -2.26425    -2.18052    -0.04235    -0.00007     0.00018
  Kinetic   440.19537   447.19380   528.16204   -14.46571    -0.06611     0.07936
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25043    -0.23335    -0.00134     0.05419     0.00095    -0.00064
  -------------------------------------------------------------------------------------
  Total     -32.57645   -23.97039    -0.12564    -5.12210     0.00149    -0.00353
  in kB     -93.14423   -68.53734    -0.35925   -14.64536     0.00426    -0.01009
  external pressure =      -54.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =    -53.93 kB
  Total+kin.   -93.027     -68.422      -0.351     -14.623       0.004      -0.033


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.09882465 eV

  energy  without entropy=      -67.10894034  energy(sigma->0) =      -67.10135357
  enthalpy is  TOTEN    =       -67.09878968 eV   P V=        0.00003497

 d Force = 0.2624169E-02[ 0.141E-02, 0.383E-02]  d Energy = 0.2627952E-02-0.378E-05
 d Force =-0.4749016E+00[-0.481E+00,-0.469E+00]  d Ewald  =-0.4748990E+00-0.260E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1619


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.098790  see above
  kinetic energy EKIN   =         0.042000
  kin. lattice  EKIN_LAT=         0.000000  (temperature   40.62 K)
  nose potential ES     =         2.662204
  nose kinetic   EPS    =         2.617047
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777539 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.0366: real time    0.0366
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0387: real time    0.0387
     LOOP+:  cpu time    5.7183: real time    5.7188


--------------------------------------- Iteration    332(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6242: real time    0.6242
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    0.8499: real time    0.8499

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1891420E-02  (-0.1495810E-01)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6177915 magnetization 

  free energy =  -0.665712002546E+02  energy without entropy=  -0.665817120384E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1601
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7025: real time    0.7025
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.9481: real time    0.9481

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.1362867E-03  (-0.2659426E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6178534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6979
  3.9704  0.2288  1.0050  1.0050  0.4205  0.6626  0.6626  0.9609  0.9609  0.7524
  1.0953  1.0953  0.9111  1.0948  2.4884  2.4884  1.5808  1.5808  1.7724  1.7724
  1.3391  1.4998  2.7536  2.5970  2.5970  2.6382  1.8316  1.8316  2.1287  2.1287
  2.0509  2.4902  2.4116  2.3435  2.2780

  free energy =  -0.665713365413E+02  energy without entropy=  -0.665817624602E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1528: real time    0.1529
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7499: real time    0.7499
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0253: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    0.9873: real time    0.9874

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.2163929E-04  (-0.1658246E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6178411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6765
  3.9530  0.2182  1.0276  1.0276  0.6584  0.6584  0.7169  0.7169  0.7249  0.7249
  0.8645  0.8645  1.2031  1.2031  2.4794  2.4794  1.0521  2.8121  1.5794  1.5794
  1.7753  1.7753  1.4349  1.5083  2.6230  2.6230  1.8198  1.8198  2.0288  2.1567
  2.1567  2.3663  2.3663  2.4832  2.4832  2.3898

  free energy =  -0.665713581806E+02  energy without entropy=  -0.665817847863E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1529: real time    0.1529
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7820: real time    0.7820
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0576: real time    0.0576
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    1.0220: real time    1.0220

 eigenvalue-minimisations  :   242
 total energy-change (2. order) :-0.1084081E-05  (-0.4966100E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6178482 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6598
  4.0341  1.0638  1.0638  0.2616  0.4472  0.9339  0.9339  0.7459  0.7459  0.7300
  0.7300  0.7352  0.7352  2.4502  2.4502  1.7187  1.7187  1.3427  1.3427  2.8126
  2.6765  2.6765  2.5213  2.3859  2.3859  2.4207  2.4207  1.9972  1.9972  2.1939
  2.1939  1.7579  1.6267  1.5084  1.1014  1.3389  1.2152

  free energy =  -0.665713592647E+02  energy without entropy=  -0.665817859418E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1527: real time    0.1527
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5103: real time    0.5104
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6649: real time    0.6651

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.2117604E-06  (-0.8986066E-08)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6178482 magnetization 

  free energy =  -0.665713594764E+02  energy without entropy=  -0.665817859905E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0609
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1658: real time    0.1658
    STRESS:  cpu time    0.4438: real time    0.4438
    FORCOR:  cpu time    0.1672: real time    0.1672
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0270: real time    0.0270
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52953

 E6    (eV) :    -0.3647
 E8    (eV) :    -0.1648
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4754.75800  4789.78713 -5631.77656   131.65712     1.47615    -1.29123
  Hartree  4721.14904  4738.53173 -4574.15715    67.07939     0.69253    -0.55940
  E(xc)    -113.59585  -113.65176  -117.77998     0.48794     0.00371    -0.00327
  Local   -9824.06372 -9873.53571  9808.25569  -190.93908    -2.11143     1.77418
  n-local   -17.94962   -19.10128   -20.08797     1.16696    -0.00094     0.00628
  augment    -2.25907    -2.26618    -2.18154    -0.04281    -0.00007     0.00015
  Kinetic   440.47712   447.04761   528.22136   -14.60132    -0.05946     0.06877
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.24719    -0.23629    -0.00134     0.05411     0.00081    -0.00059
  -------------------------------------------------------------------------------------
  Total     -32.34893   -24.04239    -0.12513    -5.13768     0.00130    -0.00511
  in kB     -92.49370   -68.74321    -0.35778   -14.68992     0.00373    -0.01462
  external pressure =      -53.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =    -53.78 kB
  Total+kin.   -92.376     -68.627      -0.349     -14.680       0.005      -0.039


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.10089335 eV

  energy  without entropy=      -67.11131987  energy(sigma->0) =      -67.10349998
  enthalpy is  TOTEN    =       -67.10085838 eV   P V=        0.00003497

 d Force = 0.2064394E-02[ 0.834E-03, 0.329E-02]  d Energy = 0.2068704E-02-0.431E-05
 d Force =-0.4568943E+00[-0.463E+00,-0.451E+00]  d Ewald  =-0.4568920E+00-0.235E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.100858  see above
  kinetic energy EKIN   =         0.042002
  kin. lattice  EKIN_LAT=         0.000000  (temperature   40.62 K)
  nose potential ES     =         2.677297
  nose kinetic   EPS    =         2.604016
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777543 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.0362: real time    0.0362
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time    5.6321: real time    5.6325


--------------------------------------- Iteration    333(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1569
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6220: real time    0.6220
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8455: real time    0.8455

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1221036E-02  (-0.1498143E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6180371 magnetization 

  free energy =  -0.665725803004E+02  energy without entropy=  -0.665833775161E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1580
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7045: real time    0.7045
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0334: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time    0.9537: real time    0.9537

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.1430453E-03  (-0.2660888E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6180900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6627
  4.0865  0.1856  1.2124  1.2124  2.8480  2.8480  0.6262  0.6262  0.6016  0.6016
  1.0947  1.0947  0.5565  0.6849  0.8017  0.8017  2.4428  2.4428  2.5450  2.5450
  2.5339  2.3557  2.3557  2.4451  2.3837  2.3837  1.9039  1.9039  2.0734  2.0734
  1.8175  1.4824  1.4824  1.0724  1.1990  1.1990  1.3806  1.3806  1.5611

  free energy =  -0.665727233456E+02  energy without entropy=  -0.665834382929E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7616: real time    0.7616
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0578: real time    0.0578
    MIXING:  cpu time    0.0298: real time    0.0298
    --------------------------------------------
      LOOP:  cpu time    1.0094: real time    1.0094

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1715075E-04  (-0.1653360E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6180821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6537
  0.2728  0.2728  1.2978  1.2978  1.5944  1.5944  1.0193  1.0193  0.9265  0.9265
  0.6714  0.6714  0.6772  0.8022  1.0305  2.9359  1.3315  1.4230  2.5123  2.5123
  1.5590  1.6985  1.6985  1.8854  1.9955  2.5335  2.5335  2.5069  2.5069  2.5157
  2.4205  2.4205  2.3218  2.3218  2.1738

  free energy =  -0.665727404964E+02  energy without entropy=  -0.665834558340E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7519: real time    0.7520
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0578: real time    0.0578
    MIXING:  cpu time    0.0303: real time    0.0303
    --------------------------------------------
      LOOP:  cpu time    1.0004: real time    1.0004

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.2558053E-05  (-0.4884703E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6180875 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6560
  1.3974  1.3974  0.2667  1.5878  1.5878  0.5049  0.5049  0.6463  0.7868  0.7868
  0.9458  0.9458  0.7908  0.9041  0.9041  1.2199  1.3815  1.5361  1.5361  2.9468
  2.5598  2.5598  1.7852  1.7852  2.0170  2.0170  2.6186  2.6186  2.5236  2.5236
  2.4186  2.4186  2.3973  2.3085  2.3085  2.1765

  free energy =  -0.665727430544E+02  energy without entropy=  -0.665834584318E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1642: real time    0.1642
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5357: real time    0.5357
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    0.7839: real time    0.7839

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1831195E-05  (-0.1050515E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6180873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6713
  3.2665  0.2719  0.2719  1.3849  1.3849  1.6115  1.6115  0.6414  0.6414  0.7963
  0.7963  0.9458  0.9458  0.8598  0.8598  0.9180  1.1607  1.3412  1.3412  1.5309
  1.5309  2.5816  2.5816  1.7334  1.8350  2.6460  2.6460  2.5172  2.5172  2.4833
  2.4833  2.4170  2.3861  2.3861  2.1623  2.1623  2.1891

  free energy =  -0.665727448856E+02  energy without entropy=  -0.665834601424E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1579
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5396: real time    0.5396
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6995: real time    0.6995

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.7813724E-06  (-0.6112926E-08)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6180873 magnetization 

  free energy =  -0.665727456670E+02  energy without entropy=  -0.665834608712E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1645: real time    0.1645
    STRESS:  cpu time    0.4415: real time    0.4415
    FORCOR:  cpu time    0.1702: real time    0.1702
    FORHAR:  cpu time    0.0433: real time    0.0433
    MIXING:  cpu time    0.0274: real time    0.0274
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52951

 E6    (eV) :    -0.3647
 E8    (eV) :    -0.1648
 % E8        : 31.12
    FORVDW:  cpu time    0.0055: real time    0.0055

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4754.53789  4790.44704 -5631.78525   132.90208     1.31610    -1.12523
  Hartree  4721.17458  4738.83309 -4574.06618    67.53591     0.61909    -0.48545
  E(xc)    -113.60647  -113.65988  -117.78952     0.49144     0.00329    -0.00286
  Local   -9823.86676 -9874.44013  9808.14045  -192.53708    -1.88458     1.54414
  n-local   -17.97805   -19.09756   -20.09834     1.17077    -0.00091     0.00593
  augment    -2.26032    -2.26789    -2.18252    -0.04320    -0.00007     0.00013
  Kinetic   440.72169   446.93257   528.27561   -14.74113    -0.05265     0.05794
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.24404    -0.23801    -0.00134     0.05409     0.00068    -0.00055
  -------------------------------------------------------------------------------------
  Total     -32.13913   -24.10842    -0.12474    -5.16712     0.00097    -0.00596
  in kB     -91.89383   -68.93200    -0.35665   -14.77410     0.00276    -0.01703
  external pressure =      -53.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =    -53.65 kB
  Total+kin.   -91.778     -68.816      -0.348     -14.775       0.004      -0.042


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.10225254 eV

  energy  without entropy=      -67.11296775  energy(sigma->0) =      -67.10493134
  enthalpy is  TOTEN    =       -67.10221757 eV   P V=        0.00003497

 d Force = 0.1357780E-02[ 0.132E-03, 0.258E-02]  d Energy = 0.1359189E-02-0.141E-05
 d Force =-0.4311049E+00[-0.436E+00,-0.426E+00]  d Ewald  =-0.4311030E+00-0.188E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1609: real time    0.1609


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.102218  see above
  kinetic energy EKIN   =         0.041328
  kin. lattice  EKIN_LAT=         0.000000  (temperature   39.97 K)
  nose potential ES     =         2.692352
  nose kinetic   EPS    =         2.591002
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777535 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.0362: real time    0.0362
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0376: real time    0.0376
     LOOP+:  cpu time    6.4525: real time    6.4526


--------------------------------------- Iteration    334(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1599
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6401: real time    0.6401
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0576: real time    0.0576
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8660: real time    0.8661

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.5306552E-03  (-0.1471826E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6182680 magnetization 

  free energy =  -0.665732755409E+02  energy without entropy=  -0.665843244108E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1638: real time    0.1638
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7362: real time    0.7362
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.9873: real time    0.9873

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.1440235E-03  (-0.2619793E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6183090 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6326
  2.9945  0.2942  0.2942  1.1859  1.1859  1.6166  1.6166  0.5847  0.5847  0.8808
  0.8808  1.0489  1.0489  0.7604  0.7604  0.8625  0.9450  0.9450  1.1553  1.3680
  1.3680  1.6200  1.6200  2.8004  2.6503  2.6503  2.4450  2.4450  1.8878  2.1818
  2.1818  2.4507  2.4507  2.5044  2.4271  2.4271  2.2108  2.2108  2.1247

  free energy =  -0.665734195643E+02  energy without entropy=  -0.665843915042E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1668: real time    0.1668
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7667: real time    0.7667
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0580: real time    0.0580
    MIXING:  cpu time    0.0287: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time    1.0221: real time    1.0221

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1936484E-04  (-0.1478405E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6183048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6304
  3.0372  2.8746  2.8746  1.1053  1.1053  0.3232  0.3232  1.3982  1.3982  0.5997
  0.7523  0.7523  0.6440  0.7265  1.0879  1.0879  0.9942  1.1029  1.4949  1.4949
  2.2936  2.2936  1.3550  1.7531  1.7531  2.5388  2.4577  2.3941  2.3941  2.1978
  2.1978  1.9104  1.9104  2.2578  2.1778

  free energy =  -0.665734389292E+02  energy without entropy=  -0.665844102951E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1688: real time    0.1688
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7255: real time    0.7257
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.9773: real time    0.9775

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.1887317E-05  (-0.3730857E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6183086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6250
  3.0813  2.9027  2.9027  0.2959  0.2959  0.7536  0.7536  1.1772  1.1772  1.5813
  1.5813  2.2483  2.2483  2.5014  2.5014  2.3141  2.3141  2.3587  2.3587  1.8972
  1.8972  2.2256  2.1592  1.9107  0.5969  0.7413  0.7413  1.1007  1.1007  1.6662
  1.4905  1.4905  0.8570  1.0192  1.0192  1.2406

  free energy =  -0.665734408165E+02  energy without entropy=  -0.665844127947E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1657: real time    0.1657
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5551: real time    0.5551
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7228: real time    0.7228

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.6108503E-06  (-0.1171161E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6183086 magnetization 

  free energy =  -0.665734414273E+02  energy without entropy=  -0.665844134505E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1617: real time    0.1617
    STRESS:  cpu time    0.4610: real time    0.4610
    FORCOR:  cpu time    0.1699: real time    0.1699
    FORHAR:  cpu time    0.0438: real time    0.0438
    MIXING:  cpu time    0.0268: real time    0.0268
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52944

 E6    (eV) :    -0.3647
 E8    (eV) :    -0.1648
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4754.53244  4790.85665 -5631.79266   134.07867     1.14905    -0.95446
  Hartree  4721.25639  4739.04883 -4573.98015    67.98284     0.54255    -0.41070
  E(xc)    -113.61561  -113.66776  -117.79818     0.49478     0.00287    -0.00244
  Local   -9823.92332 -9875.03523  9808.03347  -194.07197    -1.64786     1.30952
  n-local   -18.00412   -19.09641   -20.10799     1.17573    -0.00087     0.00547
  augment    -2.26154    -2.26931    -2.18343    -0.04349    -0.00006     0.00010
  Kinetic   440.92385   446.85158   528.32360   -14.88055    -0.04576     0.04694
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.24105    -0.23856    -0.00134     0.05412     0.00055    -0.00050
  -------------------------------------------------------------------------------------
  Total     -31.95060   -24.16785    -0.12432    -5.20987     0.00047    -0.00607
  in kB     -91.35475   -69.10194    -0.35547   -14.89633     0.00134    -0.01735
  external pressure =      -53.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =    -53.53 kB
  Total+kin.   -91.243     -68.988      -0.346     -14.903       0.002      -0.042


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.10287885 eV

  energy  without entropy=      -67.11385088  energy(sigma->0) =      -67.10562186
  enthalpy is  TOTEN    =       -67.10284388 eV   P V=        0.00003497

 d Force = 0.6257932E-03[-0.565E-03, 0.182E-02]  d Energy = 0.6263109E-03-0.518E-06
 d Force =-0.3967626E+00[-0.401E+00,-0.392E+00]  d Ewald  =-0.3967607E+00-0.185E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1638: real time    0.1638


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.102844  see above
  kinetic energy EKIN   =         0.039984
  kin. lattice  EKIN_LAT=         0.000000  (temperature   38.67 K)
  nose potential ES     =         2.707370
  nose kinetic   EPS    =         2.577971
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777519 eV

  maximum distance moved by ions :      0.93E-03

    WAVPRE:  cpu time    0.0365: real time    0.0365
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0383: real time    0.0383
     LOOP+:  cpu time    5.7540: real time    5.7544


--------------------------------------- Iteration    335(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1660: real time    0.1660
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6417: real time    0.6417
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8724: real time    0.8724

 eigenvalue-minimisations  :   182
 total energy-change (2. order) : 0.5309011E-04  (-0.1418719E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6184786 magnetization 

  free energy =  -0.665733877264E+02  energy without entropy=  -0.665846502442E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1624: real time    0.1624
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7245: real time    0.7245
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0273: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    0.9722: real time    0.9722

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.1369773E-03  (-0.2509744E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6185081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6322
  3.2824  2.8155  2.8155  2.8598  0.2807  0.2807  1.5549  1.5549  0.9400  0.9400
  2.5526  2.1957  2.1957  2.3697  2.3697  2.3447  2.3447  2.2107  2.2107  2.1918
  2.1918  1.8317  1.8317  1.7810  1.7810  0.7261  0.7261  1.3712  1.3712  1.1142
  1.1142  0.8032  0.8032  0.6492  0.7138  0.7729  1.1444  0.9858

  free energy =  -0.665735247037E+02  energy without entropy=  -0.665847173129E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1644: real time    0.1645
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7695: real time    0.7696
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0298: real time    0.0298
    --------------------------------------------
      LOOP:  cpu time    1.0228: real time    1.0228

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.2160172E-04  (-0.1419431E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6185065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6171
  3.1827  3.1827  1.5292  1.5292  2.6955  2.6955  2.5444  2.2392  2.2392  1.9511
  1.9511  2.4066  2.4066  2.3701  2.3701  2.1763  2.1763  2.1870  2.1870  0.2838
  0.2838  0.8659  0.8659  1.7825  1.0117  1.0117  0.7112  0.7112  0.7308  0.7308
  0.6956  0.7473  1.5139  1.4208  1.4208  1.0372  1.0372  1.1554  1.0287

  free energy =  -0.665735463054E+02  energy without entropy=  -0.665847390942E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1687: real time    0.1687
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7321: real time    0.7321
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0273: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    0.9858: real time    0.9858

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.2009898E-05  (-0.3841792E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6185084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6381
  3.0524  0.2875  0.2875  0.9896  0.9896  0.5282  2.8255  0.8166  0.8166  0.7061
  1.1523  1.1523  0.8936  0.8936  1.0353  1.0353  1.5325  1.5325  1.2692  1.9989
  1.9989  2.5827  2.5827  1.9000  1.9000  2.5268  2.3060  2.3060  2.3790  2.3790
  2.2668  2.2668  2.0774  2.0774  1.9903

  free energy =  -0.665735483153E+02  energy without entropy=  -0.665847408916E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1674: real time    0.1674
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5593: real time    0.5593
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7286: real time    0.7286

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.7229578E-06  (-0.1240632E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6185084 magnetization 

  free energy =  -0.665735490383E+02  energy without entropy=  -0.665847414960E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0623
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1619: real time    0.1619
    STRESS:  cpu time    0.4447: real time    0.4447
    FORCOR:  cpu time    0.1703: real time    0.1703
    FORHAR:  cpu time    0.0432: real time    0.0432
    MIXING:  cpu time    0.0243: real time    0.0243
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52933

 E6    (eV) :    -0.3646
 E8    (eV) :    -0.1647
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4754.74322  4791.00502 -5631.79859   135.15858     0.97616    -0.77996
  Hartree  4721.39230  4739.17349 -4573.90050    68.41045     0.46343    -0.33549
  E(xc)    -113.62303  -113.67520  -117.80573     0.49788     0.00243    -0.00202
  Local   -9824.23296 -9875.30598  9807.93687  -195.50803    -1.40293     1.07158
  n-local   -18.02736   -19.09765   -20.11667     1.18175    -0.00084     0.00493
  augment    -2.26270    -2.27040    -2.18427    -0.04367    -0.00006     0.00006
  Kinetic   441.07947   446.80561   528.36401   -15.01565    -0.03877     0.03583
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.23828    -0.23801    -0.00134     0.05418     0.00042    -0.00045
  -------------------------------------------------------------------------------------
  Total     -31.78698   -24.22075    -0.12389    -5.26450    -0.00016    -0.00552
  in kB     -90.88694   -69.25318    -0.35424   -15.05252    -0.00047    -0.01579
  external pressure =      -53.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =    -53.42 kB
  Total+kin.   -90.782     -69.143      -0.345     -15.060      -0.000      -0.038


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.10287859 eV

  energy  without entropy=      -67.11407105  energy(sigma->0) =      -67.10567670
  enthalpy is  TOTEN    =       -67.10284362 eV   P V=        0.00003497

 d Force =-0.3388450E-05[-0.113E-02, 0.112E-02]  d Energy =-0.2643902E-06-0.312E-05
 d Force =-0.3532161E+00[-0.357E+00,-0.349E+00]  d Ewald  =-0.3532143E+00-0.181E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1620: real time    0.1620


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.102844  see above
  kinetic energy EKIN   =         0.038102
  kin. lattice  EKIN_LAT=         0.000000  (temperature   36.85 K)
  nose potential ES     =         2.722349
  nose kinetic   EPS    =         2.564892
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777500 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0385: real time    0.0385
     LOOP+:  cpu time    5.7448: real time    5.7449


--------------------------------------- Iteration    336(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1609: real time    0.1609
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7240: real time    0.7240
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0605: real time    0.0605
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.9540: real time    0.9540

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.4198667E-03  (-0.1345571E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6186620 magnetization 

  free energy =  -0.665731284486E+02  energy without entropy=  -0.665845659487E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1639: real time    0.1640
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7733: real time    0.7735
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.0233: real time    1.0235

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.1320016E-03  (-0.2400030E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6186821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6226
  3.1023  3.1023  0.2214  0.2214  0.3175  0.9264  0.9264  2.2411  2.2411  2.6186
  2.6186  2.5204  2.2782  2.2782  2.3981  2.3981  2.3151  2.3151  2.3763  1.8354
  1.8354  2.0776  1.8203  1.8203  1.3051  1.3051  0.5652  0.8774  0.8774  1.4041
  1.4041  0.6996  0.9260  0.9260  0.9004  1.0203  1.0203

  free energy =  -0.665732604502E+02  energy without entropy=  -0.665846352180E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1560: real time    0.1560
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6941: real time    0.6941
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0605: real time    0.0605
    MIXING:  cpu time    0.0283: real time    0.0283
    --------------------------------------------
      LOOP:  cpu time    0.9409: real time    0.9410

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.1552958E-04  (-0.9352640E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6186765 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6323
  3.1024  3.1024  0.2902  0.2902  0.9642  0.9642  0.5280  0.5280  0.5676  0.8756
  0.8756  0.7544  0.7544  1.3167  1.3167  0.9388  0.9388  1.8248  1.8248  1.0995
  1.3177  1.3177  2.0851  2.0851  1.8398  1.8398  2.6293  2.6293  2.2847  2.2847
  2.5199  2.4696  2.4696  2.3821  2.3821  2.2383  2.2383  2.1581

  free energy =  -0.665732759798E+02  energy without entropy=  -0.665846506966E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1553: real time    0.1553
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7535: real time    0.7535
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0297: real time    0.0297
    --------------------------------------------
      LOOP:  cpu time    0.9954: real time    0.9954

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.2007836E-05  (-0.3823305E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6186782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6167
  3.1019  3.1019  0.2966  0.2966  0.9954  0.9954  0.6842  0.6842  0.4925  0.4925
  0.8788  0.8788  0.7229  0.7229  1.3395  1.3395  0.9483  0.9483  1.8151  1.8151
  1.1121  1.4051  1.4051  2.1166  2.1166  1.7971  1.7971  2.6367  2.6367  2.2864
  2.2864  2.4584  2.4584  2.5140  2.1527  2.2823  2.2823  2.3788  2.3788

  free energy =  -0.665732779876E+02  energy without entropy=  -0.665846525604E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1556: real time    0.1556
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5724: real time    0.5724
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7299: real time    0.7300

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.2221536E-06  (-0.1716591E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6186782 magnetization 

  free energy =  -0.665732782097E+02  energy without entropy=  -0.665846529355E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0551: real time    0.0551
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1623: real time    0.1623
    STRESS:  cpu time    0.4425: real time    0.4425
    FORCOR:  cpu time    0.1721: real time    0.1721
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0268: real time    0.0268
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52919

 E6    (eV) :    -0.3645
 E8    (eV) :    -0.1647
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4755.16349  4790.88926 -5631.80296   136.12159     0.79873    -0.60302
  Hartree  4721.57712  4739.20462 -4573.82909    68.80910     0.38232    -0.26016
  E(xc)    -113.62855  -113.68202  -117.81199     0.50067     0.00198    -0.00159
  Local   -9824.78431 -9875.24778  9807.85287  -196.81557    -1.15164     0.83173
  n-local   -18.04717   -19.10097   -20.12396     1.18867    -0.00081     0.00430
  augment    -2.26374    -2.27109    -2.18500    -0.04374    -0.00005     0.00002
  Kinetic   441.18503   446.79423   528.39492   -15.14323    -0.03174     0.02472
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.23580    -0.23645    -0.00134     0.05428     0.00029    -0.00040
  -------------------------------------------------------------------------------------
  Total     -31.65158   -24.26784    -0.12420    -5.32824    -0.00092    -0.00441
  in kB     -90.49978   -69.38784    -0.35512   -15.23476    -0.00263    -0.01262
  external pressure =      -53.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.07 kB
  total pressure  =    -53.34 kB
  Total+kin.   -90.403     -69.281      -0.346     -15.238      -0.003      -0.031


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.10246627 eV

  energy  without entropy=      -67.11384100  energy(sigma->0) =      -67.10530995
  enthalpy is  TOTEN    =       -67.10243130 eV   P V=        0.00003497

 d Force =-0.4160146E-03[-0.145E-02, 0.621E-03]  d Energy =-0.4123202E-03-0.369E-05
 d Force =-0.3001345E+00[-0.304E+00,-0.297E+00]  d Ewald  =-0.3001328E+00-0.176E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1568: real time    0.1569


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.102431  see above
  kinetic energy EKIN   =         0.035916
  kin. lattice  EKIN_LAT=         0.000000  (temperature   34.73 K)
  nose potential ES     =         2.737291
  nose kinetic   EPS    =         2.551746
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777478 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0367: real time    0.0367
     LOOP+:  cpu time    5.7942: real time    5.7947


--------------------------------------- Iteration    337(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6932: real time    0.6936
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.9162: real time    0.9166

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.4908461E-03  (-0.1262964E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6188098 magnetization 

  free energy =  -0.665727871415E+02  energy without entropy=  -0.665843641834E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7571: real time    0.7571
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0254: real time    0.0254
    --------------------------------------------
      LOOP:  cpu time    1.0005: real time    1.0005

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.1191589E-03  (-0.2225630E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6188189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6289
  0.3360  0.4234  0.4234  0.4178  1.1221  1.1221  0.6902  0.6902  0.6860  0.8998
  0.8998  1.3738  1.3738  0.9419  1.1105  1.1105  1.6380  1.6380  2.8518  1.6464
  1.6464  2.4004  2.4004  2.5792  2.5792  2.6628  2.6127  2.5415  2.5415  2.3402
  2.3402  2.3306  2.3306  1.9972  1.9972  1.9465

  free energy =  -0.665729063004E+02  energy without entropy=  -0.665844279992E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6859: real time    0.6859
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    0.9284: real time    0.9284

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.1519148E-04  (-0.8919896E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6188123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6226
  0.2528  0.8334  0.8334  1.0799  1.0799  0.4848  0.4848  0.5837  0.7257  0.7257
  0.7806  0.7806  0.9540  0.9540  1.5453  1.5453  1.2635  1.6690  1.6690  2.8323
  2.8323  2.4721  2.4721  2.3254  2.3254  2.5495  2.5265  2.5265  2.4707  2.4707
  2.3484  2.3484  1.7084  1.7084  1.9719  1.9719  1.9303

  free energy =  -0.665729214919E+02  energy without entropy=  -0.665844427834E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.7638: real time    0.7639
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.9230: real time    0.9230

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.4480539E-06  (-0.3614962E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6188123 magnetization 

  free energy =  -0.665729219399E+02  energy without entropy=  -0.665844433571E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0552: real time    0.0552
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1649: real time    0.1649
    STRESS:  cpu time    0.4458: real time    0.4458
    FORCOR:  cpu time    0.1708: real time    0.1708
    FORHAR:  cpu time    0.0450: real time    0.0451
    MIXING:  cpu time    0.0268: real time    0.0268
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52902

 E6    (eV) :    -0.3644
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4755.77877  4790.51442 -5631.80574   136.95510     0.61826    -0.42508
  Hartree  4721.80476  4739.14411 -4573.76901    69.17025     0.29983    -0.18508
  E(xc)    -113.63194  -113.68797  -117.81668     0.50312     0.00153    -0.00116
  Local   -9825.55822 -9874.86749  9807.78555  -197.97220    -0.89602     0.59156
  n-local   -18.06325   -19.10607   -20.12974     1.19619    -0.00079     0.00363
  augment    -2.26463    -2.27137    -2.18560    -0.04373    -0.00004    -0.00002
  Kinetic   441.23882   446.81567   528.41582   -15.26067    -0.02469     0.01361
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.23369    -0.23398    -0.00134     0.05440     0.00015    -0.00036
  -------------------------------------------------------------------------------------
  Total     -31.54703   -24.31033    -0.12440    -5.39755    -0.00177    -0.00290
  in kB     -90.20085   -69.50933    -0.35568   -15.43293    -0.00505    -0.00829
  external pressure =      -53.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.07 kB
  total pressure  =    -53.29 kB
  Total+kin.   -90.114     -69.405      -0.346     -15.428      -0.007      -0.022


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.10194038 eV

  energy  without entropy=      -67.11346180  energy(sigma->0) =      -67.10482073
  enthalpy is  TOTEN    =       -67.10190541 eV   P V=        0.00003497

 d Force =-0.5314783E-03[-0.147E-02, 0.403E-03]  d Energy =-0.5258888E-03-0.559E-05
 d Force =-0.2376546E+00[-0.241E+00,-0.235E+00]  d Ewald  =-0.2376524E+00-0.218E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1574


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.101905  see above
  kinetic energy EKIN   =         0.033728
  kin. lattice  EKIN_LAT=         0.000000  (temperature   32.62 K)
  nose potential ES     =         2.752194
  nose kinetic   EPS    =         2.538526
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777458 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    4.9269: real time    4.9275


--------------------------------------- Iteration    338(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1597: real time    0.1597
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6727: real time    0.6727
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8963: real time    0.8963

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.2362373E-03  (-0.1183630E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6189140 magnetization 

  free energy =  -0.665726852545E+02  energy without entropy=  -0.665843719168E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7540: real time    0.7540
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0287: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time    1.0010: real time    1.0010

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.1058375E-03  (-0.2061556E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6189115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5803
  2.8863  2.7595  2.6329  2.6329  2.5311  2.5311  2.4860  2.4860  2.4423  2.4423
  2.3256  2.3256  1.1211  1.1211  2.1985  1.9543  1.9388  1.9388  1.7869  1.7869
  1.6545  1.6545  1.4134  1.4134  0.1699  0.8231  0.8231  0.3375  1.0954  1.0954
  0.4837  0.4837  0.6135  0.6399  0.6879  1.0357  1.0357  0.9209  0.9209

  free energy =  -0.665727910920E+02  energy without entropy=  -0.665844289849E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1569
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6896: real time    0.6896
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.9314: real time    0.9314

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.1147785E-04  (-0.8639501E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6189055 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5744
  2.8123  2.8123  2.7786  1.5922  1.5922  2.1846  2.1846  2.5720  2.5720  2.4063
  2.4063  2.3997  2.2480  2.2480  0.1550  0.7097  0.7097  2.0975  1.9638  1.9638
  1.7089  1.7089  1.4763  1.4763  1.4716  0.2582  0.9465  0.9465  0.5157  0.5157
  0.6857  0.6857  0.7534  0.7534  0.7908

  free energy =  -0.665728025699E+02  energy without entropy=  -0.665844401043E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7202: real time    0.7202
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    0.9602: real time    0.9602

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.1167662E-05  (-0.3489793E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6189053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5612
  2.8193  2.8193  0.0405  0.1588  0.7152  0.7152  2.7456  2.2744  2.2744  2.5889
  2.5889  1.4539  1.4539  2.4588  2.3544  2.3544  2.1782  2.1782  2.1692  2.0413
  2.0413  1.8136  1.8136  1.4530  1.4530  0.7613  0.7613  0.4914  0.4914  0.5769
  0.9752  0.9752  0.8960  0.8960  0.8279  1.5931

  free energy =  -0.665728037375E+02  energy without entropy=  -0.665844414089E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5540: real time    0.5540
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7140: real time    0.7140

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.3867849E-06  (-0.1546296E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6189053 magnetization 

  free energy =  -0.665728041243E+02  energy without entropy=  -0.665844419326E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0554: real time    0.0554
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1664: real time    0.1665
    STRESS:  cpu time    0.4464: real time    0.4464
    FORCOR:  cpu time    0.1677: real time    0.1677
    FORHAR:  cpu time    0.0422: real time    0.0422
    MIXING:  cpu time    0.0318: real time    0.0318
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52883

 E6    (eV) :    -0.3643
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4756.56766  4789.89335 -5631.80701   137.65316     0.43634    -0.24768
  Hartree  4722.06554  4738.99486 -4573.72194    69.48586     0.21668    -0.11065
  E(xc)    -113.63307  -113.69281  -117.81963     0.50521     0.00107    -0.00074
  Local   -9826.52554 -9874.18013  9807.73708  -198.96134    -0.63834     0.35277
  n-local   -18.07514   -19.11235   -20.13361     1.20402    -0.00080     0.00293
  augment    -2.26533    -2.27123    -2.18603    -0.04366    -0.00002    -0.00005
  Kinetic   441.24002   446.86648   528.42520   -15.36607    -0.01759     0.00259
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.23203    -0.23072    -0.00134     0.05452     0.00001    -0.00031
  -------------------------------------------------------------------------------------
  Total     -31.47554   -24.35020    -0.12494    -5.46830    -0.00264    -0.00114
  in kB     -89.99644   -69.62332    -0.35723   -15.63523    -0.00756    -0.00327
  external pressure =      -53.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =    -53.26 kB
  Total+kin.   -89.921     -69.520      -0.348     -15.619      -0.010      -0.012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.10163086 eV

  energy  without entropy=      -67.11326867  energy(sigma->0) =      -67.10454031
  enthalpy is  TOTEN    =       -67.10159588 eV   P V=        0.00003497

 d Force =-0.3137514E-03[-0.114E-02, 0.515E-03]  d Energy =-0.3095215E-03-0.423E-05
 d Force =-0.1665511E+00[-0.169E+00,-0.164E+00]  d Ewald  =-0.1665487E+00-0.241E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.101596  see above
  kinetic energy EKIN   =         0.031858
  kin. lattice  EKIN_LAT=         0.000000  (temperature   30.81 K)
  nose potential ES     =         2.767057
  nose kinetic   EPS    =         2.525240
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777440 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.0362: real time    0.0362
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    5.6638: real time    5.6639


--------------------------------------- Iteration    339(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6426: real time    0.6426
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8643: real time    0.8644

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.3180374E-03  (-0.1120092E-01)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6189662 magnetization 

  free energy =  -0.665731217749E+02  energy without entropy=  -0.665848957420E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1620: real time    0.1620
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7255: real time    0.7255
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0283: real time    0.0283
    --------------------------------------------
      LOOP:  cpu time    0.9704: real time    0.9705

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.9097212E-04  (-0.1926432E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6189539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5805
  2.9356  2.9356  2.0875  2.0875  2.7487  2.5989  2.5989  2.6416  2.1885  2.1885
  2.4051  2.3604  2.3604  2.2427  2.0727  1.4258  1.4258  1.8837  1.8837  1.6742
  1.6742  1.5063  1.3646  1.3646  0.1763  0.7622  0.7622  0.9181  0.9181  0.3664
  0.4357  0.7413  0.7413  0.5746  0.5746  0.7428  0.7428  0.9459

  free energy =  -0.665732127470E+02  energy without entropy=  -0.665849432691E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7083: real time    0.7083
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0529: real time    0.0529
    MIXING:  cpu time    0.0333: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time    0.9538: real time    0.9538

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.1533619E-04  (-0.9968895E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6189524 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5738
  2.9495  2.9495  2.0940  2.0940  2.7508  2.5958  2.5958  2.6520  2.2188  2.2188
  2.4191  2.3242  2.3242  2.2177  2.1385  1.9117  1.9117  1.7327  1.7327  1.3391
  1.3391  1.6032  0.1763  0.9041  0.9041  1.2251  1.2251  1.1378  1.1378  0.6347
  0.6347  0.3427  0.7105  0.7105  0.5054  0.8896  0.7393  0.7393  0.6484

  free energy =  -0.665732280832E+02  energy without entropy=  -0.665849586749E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7226: real time    0.7226
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.9645: real time    0.9645

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.1144797E-05  (-0.3559543E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6189518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5758
  2.8714  2.8714  1.4545  1.4545  2.2013  2.2013  2.3494  2.3494  2.5426  2.5426
  2.4773  2.3771  2.3771  2.1828  2.1828  2.0540  2.0540  1.5535  1.5535  0.7217
  0.7217  0.1655  1.4461  1.4461  1.4007  0.3249  1.1964  0.5714  0.5714  0.9270
  0.9270  0.7897  0.7897  0.6745  0.8293

  free energy =  -0.665732292280E+02  energy without entropy=  -0.665849601457E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5265: real time    0.5265
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6896: real time    0.6897

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.8604529E-06  (-0.1509234E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6189518 magnetization 

  free energy =  -0.665732300884E+02  energy without entropy=  -0.665849609677E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0537: real time    0.0537
    FORLOC:  cpu time    0.0125: real time    0.0125
    FORNL :  cpu time    0.1659: real time    0.1659
    STRESS:  cpu time    0.4450: real time    0.4450
    FORCOR:  cpu time    0.1697: real time    0.1697
    FORHAR:  cpu time    0.0428: real time    0.0428
    MIXING:  cpu time    0.0261: real time    0.0261
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52862

 E6    (eV) :    -0.3641
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4757.50293  4789.04629 -5631.80692   138.21513     0.25472    -0.07245
  Hartree  4722.35134  4738.76198 -4573.69034    69.74993     0.13353    -0.03721
  E(xc)    -113.63179  -113.69629  -117.82064     0.50695     0.00061    -0.00031
  Local   -9827.65402 -9873.20888  9807.71075  -199.77320    -0.38089     0.11701
  n-local   -18.08247   -19.11950   -20.13551     1.21179    -0.00082     0.00224
  augment    -2.26581    -2.27067    -2.18629    -0.04354    -0.00001    -0.00008
  Kinetic   441.18887   446.94362   528.42320   -15.45826    -0.01049    -0.00827
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.23087    -0.22680    -0.00134     0.05465    -0.00013    -0.00026
  -------------------------------------------------------------------------------------
  Total     -31.43948   -24.38788    -0.12473    -5.53653    -0.00348     0.00066
  in kB     -89.89334   -69.73104    -0.35663   -15.83034    -0.00996     0.00189
  external pressure =      -53.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =    -53.27 kB
  Total+kin.   -89.828     -69.626      -0.348     -15.803      -0.013      -0.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.10184972 eV

  energy  without entropy=      -67.11358060  energy(sigma->0) =      -67.10478244
  enthalpy is  TOTEN    =       -67.10181474 eV   P V=        0.00003497

 d Force = 0.2145536E-03[-0.522E-03, 0.951E-03]  d Energy = 0.2188586E-03-0.431E-05
 d Force =-0.8831542E-01[-0.911E-01,-0.855E-01]  d Ewald  =-0.8831292E-01-0.251E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1601


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.101815  see above
  kinetic energy EKIN   =         0.030592
  kin. lattice  EKIN_LAT=         0.000000  (temperature   29.58 K)
  nose potential ES     =         2.781882
  nose kinetic   EPS    =         2.511912
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777428 eV

  maximum distance moved by ions :      0.95E-03

    WAVPRE:  cpu time    0.0358: real time    0.0358
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0376: real time    0.0376
     LOOP+:  cpu time    5.5996: real time    5.5997


--------------------------------------- Iteration    340(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1583
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6124: real time    0.6124
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8318: real time    0.8318

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1083135E-02  (-0.1082889E-01)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6189647 magnetization 

  free energy =  -0.665743123627E+02  energy without entropy=  -0.665861580823E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1620: real time    0.1620
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7124: real time    0.7124
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0522: real time    0.0523
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.9550: real time    0.9550

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.8389493E-04  (-0.1863118E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6189481 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5687
  3.0432  2.7906  2.7906  2.3334  2.3334  2.6371  2.3231  2.3231  1.8914  1.8914
  2.3732  2.3732  2.2221  2.1854  2.1854  2.0799  2.0799  1.0543  1.0543  0.1927
  0.7925  0.7925  0.3296  1.5894  1.5894  1.4551  1.2604  1.2604  0.5451  0.5451
  0.9876  0.9876  0.5908  0.6414  0.8335  0.8335  0.8519

  free energy =  -0.665743962576E+02  energy without entropy=  -0.665862032400E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1835: real time    0.1835
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.7337: real time    0.7337
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.0021: real time    1.0021

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.1202722E-04  (-0.1117235E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6189499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5587
  2.9535  2.8717  2.8717  2.3082  2.3082  2.6330  1.9885  1.9885  2.3853  2.3853
  2.3813  2.3813  2.2204  2.2204  2.0566  2.0566  2.1243  0.6558  0.6558  0.1892
  1.2697  1.2697  1.5636  1.5636  1.3495  1.3495  1.0313  1.0313  0.3886  1.0302
  0.5866  0.5866  0.5896  0.7373  0.7373  0.8618  0.8618  0.7879

  free energy =  -0.665744082848E+02  energy without entropy=  -0.665862150684E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7141: real time    0.7141
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0522: real time    0.0522
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.9547: real time    0.9547

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.1858375E-05  (-0.3462593E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6189485 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5608
  2.9733  2.9733  2.8554  2.3398  2.3398  2.6228  2.3990  2.3990  2.4186  2.3445
  1.9995  1.9995  2.2101  2.2101  2.1292  2.0614  2.0614  1.5850  1.5850  0.6601
  0.6601  0.1950  1.5711  1.5711  1.3502  1.3502  1.0423  1.0423  0.3732  0.5479
  0.5479  0.8410  0.8410  0.8997  0.8997  0.6984  0.6984  0.7871  0.7871

  free energy =  -0.665744101432E+02  energy without entropy=  -0.665862169856E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1574
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5346: real time    0.5346
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0525: real time    0.0525
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.7740: real time    0.7741

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1896264E-05  (-0.1491675E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6189486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5786
  3.0297  0.7670  0.7670  0.2895  2.1655  2.1655  1.0501  1.0501  0.4696  0.4696
  0.6507  0.6507  0.8642  0.8642  0.7657  1.1793  1.1793  1.0939  1.6134  1.6134
  2.8230  2.7419  1.3113  2.5157  2.5157  2.2759  2.2759  2.0299  2.0299  1.6505
  1.6505  1.8680  2.3772  2.2659  2.2224

  free energy =  -0.665744120395E+02  energy without entropy=  -0.665862190311E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1566: real time    0.1566
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5421: real time    0.5498
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7007: real time    0.7083

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.9000569E-06  (-0.7120124E-08)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6189486 magnetization 

  free energy =  -0.665744129395E+02  energy without entropy=  -0.665862198711E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1650: real time    0.1650
    STRESS:  cpu time    0.4418: real time    0.4418
    FORCOR:  cpu time    0.1711: real time    0.1711
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0247: real time    0.0246
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52840

 E6    (eV) :    -0.3640
 E8    (eV) :    -0.1644
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4758.55280  4788.00028 -5631.80565   138.64398     0.07518     0.09903
  Hartree  4722.64987  4738.45481 -4573.67598    69.95680     0.05113     0.03486
  E(xc)    -113.62804  -113.69819  -117.81958     0.50833     0.00015     0.00011
  Local   -9828.90157 -9871.98786  9807.70846  -200.40166    -0.12614    -0.11402
  n-local   -18.08514   -19.12691   -20.13528     1.21918    -0.00086     0.00157
  augment    -2.26603    -2.26971    -2.18635    -0.04341     0.00000    -0.00011
  Kinetic   441.08827   447.04177   528.40942   -15.53677    -0.00339    -0.01889
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.23029    -0.22237    -0.00134     0.05478    -0.00027    -0.00020
  -------------------------------------------------------------------------------------
  Total     -31.43777   -24.42583    -0.12394    -5.59877    -0.00420     0.00233
  in kB     -89.88845   -69.83957    -0.35436   -16.00828    -0.01201     0.00666
  external pressure =      -53.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =    -53.30 kB
  Total+kin.   -89.832     -69.730      -0.346     -15.972      -0.015       0.007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.10281723 eV

  energy  without entropy=      -67.11462416  energy(sigma->0) =      -67.10576896
  enthalpy is  TOTEN    =       -67.10278226 eV   P V=        0.00003497

 d Force = 0.9685772E-03[ 0.294E-03, 0.164E-02]  d Energy = 0.9675140E-03 0.106E-05
 d Force =-0.5126275E-02[-0.794E-02,-0.231E-02]  d Ewald  =-0.5123918E-02-0.236E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1567


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.102782  see above
  kinetic energy EKIN   =         0.030117
  kin. lattice  EKIN_LAT=         0.000000  (temperature   29.12 K)
  nose potential ES     =         2.796668
  nose kinetic   EPS    =         2.498576
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777421 eV

  maximum distance moved by ions :      0.85E-03


 mean value of Nose-termostat <S>:     4.424 mean value of <T> :    35.358
 mean temperature <T/S>/<1/S>  :    35.424

    WAVPRE:  cpu time    0.0349: real time    0.0349
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0384: real time    0.0384
     LOOP+:  cpu time    6.3755: real time    6.3833


--------------------------------------- Iteration    341(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6143: real time    0.6143
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0526: real time    0.0526
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8347: real time    0.8347

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1928049E-02  (-0.1078405E-01)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6189101 magnetization 

  free energy =  -0.665763400881E+02  energy without entropy=  -0.665882474444E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1683: real time    0.1683
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7128: real time    0.7128
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0531: real time    0.0531
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.9625: real time    0.9625

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.8274300E-04  (-0.1872879E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6188909 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5718
  2.9171  2.9171  2.9156  2.7656  2.6870  2.6870  2.2321  2.2321  2.3481  2.3481
  1.9427  1.9427  2.1635  2.0444  2.0444  2.0254  1.6074  1.6074  1.6932  0.2217
  0.9690  0.9690  0.6935  0.6935  1.3560  1.3560  1.2354  1.2354  0.3816  1.0674
  0.5340  0.5340  0.8181  0.8181  0.6171  0.7881  0.7477

  free energy =  -0.665764228311E+02  energy without entropy=  -0.665882952330E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1660: real time    0.1661
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7872: real time    0.7872
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0386: real time    1.0386

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.1719168E-04  (-0.1229578E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6188934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5660
  2.9082  2.9082  2.8935  2.8935  2.7424  2.6333  2.3352  2.3352  1.9334  1.9334
  2.3676  2.3371  2.2439  1.9974  1.9974  2.0311  1.5922  1.5922  1.7449  0.1941
  0.9501  0.9501  0.8121  0.8121  1.2651  1.2651  1.3620  1.3620  1.2964  0.4612
  0.4612  0.4978  0.4978  1.0285  0.6183  0.6873  0.8102  0.7584

  free energy =  -0.665764400228E+02  energy without entropy=  -0.665883114674E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1597: real time    0.1597
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7550: real time    0.7550
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0293: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    1.0017: real time    1.0018

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.1976819E-05  (-0.3547507E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6188918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5609
  3.0250  3.0250  2.8524  2.8524  2.7321  2.6104  2.3443  2.3443  2.3928  2.3928
  1.8659  1.8659  1.6442  1.6442  2.2336  2.0773  2.0773  1.9618  1.9618  1.0473
  1.0473  0.7037  0.7037  1.3852  1.3852  1.3060  1.3060  1.2282  0.3535  0.3535
  0.4590  0.4590  0.9068  0.9068  0.5829  0.6537  0.6537  0.7655  0.7655

  free energy =  -0.665764419996E+02  energy without entropy=  -0.665883132615E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1576
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5076: real time    0.5076
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.7502: real time    0.7502

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.1746571E-05  (-0.1455124E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6188914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5987
  3.1636  2.6981  2.6981  2.7050  2.6069  2.3985  2.3985  2.4308  2.4308  2.3385
  2.2093  2.2093  2.0521  2.0521  1.8965  1.8965  1.9448  0.2779  0.7504  0.7504
  0.4963  0.4963  1.1567  1.1567  0.4810  1.2476  1.2476  0.7086  0.7086  0.7480
  0.9750  0.9750  1.1923  1.1923  1.2641

  free energy =  -0.665764437462E+02  energy without entropy=  -0.665883148421E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5386: real time    0.5386
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.7779: real time    0.7779

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1002269E-05  (-0.1853403E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6188910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6005
  3.1625  1.1791  1.1791  0.3952  0.3952  0.3595  0.8421  0.8421  0.6141  0.6141
  0.6989  0.6989  0.7782  1.1561  1.1561  1.1721  1.1721  1.2665  1.2665  2.4185
  2.4185  2.6772  2.6707  2.5760  2.5760  2.4918  2.4918  2.0373  2.0373  1.8359
  1.8359  2.2743  2.2743  1.8726  2.0539  2.1267

  free energy =  -0.665764447484E+02  energy without entropy=  -0.665883157656E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5426: real time    0.5427
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7037: real time    0.7038

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.3512828E-06  (-0.1242838E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6188910 magnetization 

  free energy =  -0.665764450997E+02  energy without entropy=  -0.665883159443E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0547: real time    0.0547
    FORLOC:  cpu time    0.0134: real time    0.0134
    FORNL :  cpu time    0.1709: real time    0.1709
    STRESS:  cpu time    0.4747: real time    0.4747
    FORCOR:  cpu time    0.1708: real time    0.1709
    FORHAR:  cpu time    0.0451: real time    0.0451
    MIXING:  cpu time    0.0317: real time    0.0317
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52819

 E6    (eV) :    -0.3638
 E8    (eV) :    -0.1644
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.68215  4786.78840 -5631.80345   138.94481    -0.10045     0.26526
  Hartree  4722.94928  4738.08165 -4573.67881    70.10235    -0.02986     0.10527
  E(xc)    -113.62196  -113.69851  -117.81654     0.50937    -0.00030     0.00051
  Local   -9830.22443 -9870.55443  9807.72936  -200.84460     0.12359    -0.33884
  n-local   -18.08282   -19.13392   -20.13256     1.22581    -0.00093     0.00094
  augment    -2.26598    -2.26838    -2.18619    -0.04330     0.00001    -0.00015
  Kinetic   440.94160   447.15592   528.38301   -15.60129     0.00373    -0.02921
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.23032    -0.21760    -0.00134     0.05488    -0.00041    -0.00015
  -------------------------------------------------------------------------------------
  Total     -31.47013   -24.46452    -0.12417    -5.65197    -0.00463     0.00362
  in kB     -89.98097   -69.95018    -0.35504   -16.16040    -0.01323     0.01036
  external pressure =      -53.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =    -53.37 kB
  Total+kin.   -89.932     -69.833      -0.348     -16.118      -0.016       0.015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.10463351 eV

  energy  without entropy=      -67.11650435  energy(sigma->0) =      -67.10760122
  enthalpy is  TOTEN    =       -67.10459854 eV   P V=        0.00003497

 d Force = 0.1815283E-02[ 0.117E-02, 0.247E-02]  d Energy = 0.1816278E-02-0.995E-06
 d Force = 0.8032717E-01[ 0.773E-01, 0.833E-01]  d Ewald  = 0.8032903E-01-0.187E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.104599  see above
  kinetic energy EKIN   =         0.030485
  kin. lattice  EKIN_LAT=         0.000000  (temperature   29.48 K)
  nose potential ES     =         2.811414
  nose kinetic   EPS    =         2.485273
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777426 eV

  maximum distance moved by ions :      0.88E-03

    WAVPRE:  cpu time    0.0357: real time    0.0357
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0367: real time    0.0367
     LOOP+:  cpu time    7.2687: real time    7.2689


--------------------------------------- Iteration    342(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1563: real time    0.1563
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6411: real time    0.6411
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    0.8623: real time    0.8623

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2695640E-02  (-0.1107053E-01)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6188021 magnetization 

  free energy =  -0.665791403882E+02  energy without entropy=  -0.665911011987E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1686: real time    0.1689
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6902: real time    0.6902
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0736: real time    0.0736
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.9620: real time    0.9622

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.9445989E-04  (-0.1956238E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6187799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5973
  3.9698  2.6823  2.6823  2.4357  2.4357  2.5014  2.5014  2.5060  2.5060  2.2697
  2.2697  2.4111  2.2858  2.0844  2.0844  1.9773  1.7817  1.7817  0.5932  0.5932
  0.2938  0.2938  1.3532  1.3532  0.8549  0.8549  0.5732  0.5906  0.5906  0.7127
  0.7127  1.4888  1.1541  1.1541  0.9997  0.9997  1.1821  1.1821

  free energy =  -0.665792348480E+02  energy without entropy=  -0.665911628097E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1620: real time    0.1620
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7606: real time    0.7606
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0297: real time    0.0297
    --------------------------------------------
      LOOP:  cpu time    1.0117: real time    1.0117

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1525276E-04  (-0.1275671E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6187853 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5750
  3.9720  2.6885  2.6885  2.5036  2.5036  2.4364  2.4364  2.4984  2.4984  2.2640
  2.2640  2.4116  2.2410  2.1021  2.1021  1.9722  1.7807  1.7807  0.9502  0.9502
  1.5859  1.3735  1.3735  0.2142  0.4576  0.4576  1.1937  1.1937  1.1293  1.1293
  0.9055  0.9055  0.6093  0.6093  0.7306  0.7306  0.5561  0.5561  0.6678

  free energy =  -0.665792501008E+02  energy without entropy=  -0.665911769299E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7186: real time    0.7186
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8799: real time    0.8799

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.7403523E-06  (-0.3794107E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6187853 magnetization 

  free energy =  -0.665792508412E+02  energy without entropy=  -0.665911775719E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0837: real time    0.0837
    FORLOC:  cpu time    0.0199: real time    0.0199
    FORNL :  cpu time    0.1711: real time    0.1711
    STRESS:  cpu time    0.4446: real time    0.4446
    FORCOR:  cpu time    0.1682: real time    0.1682
    FORHAR:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0270: real time    0.0270
    OFIELD:  cpu time    0.0001: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52798

 E6    (eV) :    -0.3637
 E8    (eV) :    -0.1643
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4760.85377  4785.44883 -5631.80059   139.12361    -0.27043     0.42488
  Hartree  4723.23964  4737.65708 -4573.70090    70.18469    -0.10869     0.17366
  E(xc)    -113.61362  -113.69711  -117.81147     0.51008    -0.00074     0.00089
  Local   -9831.57826 -9868.95702  9807.77581  -201.10392     0.36586    -0.55593
  n-local   -18.07581   -19.14033   -20.12778     1.23143    -0.00103     0.00039
  augment    -2.26566    -2.26673    -2.18583    -0.04322     0.00002    -0.00018
  Kinetic   440.75468   447.28118   528.34595   -15.65170     0.01084    -0.03919
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.23099    -0.21264    -0.00134     0.05496    -0.00056    -0.00009
  -------------------------------------------------------------------------------------
  Total     -31.53387   -24.50439    -0.12379    -5.69407    -0.00473     0.00444
  in kB     -90.16324   -70.06418    -0.35395   -16.28077    -0.01351     0.01269
  external pressure =      -53.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =    -53.47 kB
  Total+kin.   -90.118     -69.938      -0.347     -16.236      -0.016       0.020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.10723100 eV

  energy  without entropy=      -67.11915773  energy(sigma->0) =      -67.11021268
  enthalpy is  TOTEN    =       -67.10719603 eV   P V=        0.00003497

 d Force = 0.2597949E-02[ 0.193E-02, 0.326E-02]  d Energy = 0.2597491E-02 0.458E-06
 d Force = 0.1650793E+00[ 0.162E+00, 0.168E+00]  d Ewald  = 0.1650803E+00-0.933E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1635: real time    0.1635


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.107196  see above
  kinetic energy EKIN   =         0.031595
  kin. lattice  EKIN_LAT=         0.000000  (temperature   30.55 K)
  nose potential ES     =         2.826121
  nose kinetic   EPS    =         2.472042
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777438 eV

  maximum distance moved by ions :      0.92E-03

    WAVPRE:  cpu time    0.0362: real time    0.0362
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0376: real time    0.0376
     LOOP+:  cpu time    4.9183: real time    4.9186


--------------------------------------- Iteration    343(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6248: real time    0.6248
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0568: real time    0.0568
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8499: real time    0.8499

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3230550E-02  (-0.1162421E-01)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6186470 magnetization 

  free energy =  -0.665824806507E+02  energy without entropy=  -0.665944870870E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6900: real time    0.6901
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0536: real time    0.0536
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.9293: real time    0.9293

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.1022666E-03  (-0.2078800E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6186192 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5470
  3.3535  2.8614  2.5748  2.5748  2.4660  2.4660  2.3780  2.3780  2.2510  2.2510
  2.4206  2.2007  2.2007  1.8936  1.8936  0.5915  0.5915  1.9253  1.0053  1.0053
  1.5070  1.5070  1.5002  0.2927  1.1063  1.1063  1.0004  1.0004  0.5111  0.5111
  0.5526  0.5901  0.5901  0.7127  0.8985  1.0242

  free energy =  -0.665825829173E+02  energy without entropy=  -0.665945587866E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7315: real time    0.7318
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    0.9762: real time    0.9764

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.1579969E-04  (-0.1265104E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6186285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5408
  3.3547  2.8292  0.9201  0.9201  2.6395  2.6395  2.3043  2.3043  2.4310  2.4310
  2.3711  2.3711  2.3840  2.2012  2.2012  1.9594  1.9594  1.9129  0.9648  0.9648
  1.5166  1.5166  1.5086  0.2526  1.1195  1.1195  1.0176  1.0176  0.4329  0.4329
  0.6083  0.6083  0.5404  0.5404  1.0317  0.9398  0.7421

  free energy =  -0.665825987170E+02  energy without entropy=  -0.665945745858E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1629: real time    0.1629
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7651: real time    0.7651
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.9300: real time    0.9300

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.6821765E-06  (-0.5157499E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6186285 magnetization 

  free energy =  -0.665825993991E+02  energy without entropy=  -0.665945752607E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0554: real time    0.0554
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1639: real time    0.1640
    STRESS:  cpu time    0.4401: real time    0.4402
    FORCOR:  cpu time    0.1685: real time    0.1686
    FORHAR:  cpu time    0.0427: real time    0.0427
    MIXING:  cpu time    0.0269: real time    0.0269
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52779

 E6    (eV) :    -0.3635
 E8    (eV) :    -0.1642
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4762.02976  4784.02358 -5631.79733   139.18654    -0.43311     0.57674
  Hartree  4723.51021  4737.19408 -4573.74199    70.20249    -0.18444     0.23952
  E(xc)    -113.60328  -113.69404  -117.80453     0.51049    -0.00116     0.00126
  Local   -9832.91741 -9867.24519  9807.84657  -201.18223     0.59807    -0.76378
  n-local   -18.06420   -19.14559   -20.12090     1.23586    -0.00114    -0.00010
  augment    -2.26508    -2.26480    -2.18525    -0.04318     0.00002    -0.00021
  Kinetic   440.53380   447.41212   528.29896   -15.68780     0.01788    -0.04859
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.23229    -0.20770    -0.00134     0.05499    -0.00070    -0.00004
  -------------------------------------------------------------------------------------
  Total     -31.62614   -24.54518    -0.12346    -5.72284    -0.00457     0.00481
  in kB     -90.42705   -70.18082    -0.35302   -16.36304    -0.01306     0.01375
  external pressure =      -53.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =    -53.59 kB
  Total+kin.   -90.384     -70.044      -0.347     -16.321      -0.014       0.024


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.11038739 eV

  energy  without entropy=      -67.12236326  energy(sigma->0) =      -67.11338136
  enthalpy is  TOTEN    =       -67.11035242 eV   P V=        0.00003497

 d Force = 0.3156622E-02[ 0.243E-02, 0.388E-02]  d Energy = 0.3156393E-02 0.228E-06
 d Force = 0.2460187E+00[ 0.242E+00, 0.250E+00]  d Ewald  = 0.2460180E+00 0.633E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.110352  see above
  kinetic energy EKIN   =         0.033194
  kin. lattice  EKIN_LAT=         0.000000  (temperature   32.10 K)
  nose potential ES     =         2.840789
  nose kinetic   EPS    =         2.458913
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777457 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.0365: real time    0.0365
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0379: real time    0.0379
     LOOP+:  cpu time    4.8366: real time    4.8371


--------------------------------------- Iteration    344(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1631: real time    0.1631
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6264: real time    0.6264
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8529: real time    0.8529

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3407537E-02  (-0.1233808E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6184514 magnetization 

  free energy =  -0.665860062543E+02  energy without entropy=  -0.665980479631E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1601
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7049: real time    0.7049
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0536: real time    0.0536
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.9497: real time    0.9497

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.1112644E-03  (-0.2226018E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6184165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5203
  3.1144  3.1144  1.1317  1.1317  0.1973  0.1973  2.6221  2.6221  2.1223  2.1223
  2.4749  2.4749  2.4125  2.4125  2.3587  2.2387  2.2387  2.2255  0.9597  0.9597
  1.8610  1.8610  1.7557  1.3436  1.3436  1.4950  1.4950  1.1012  1.1012  0.4848
  0.4848  0.4547  0.5073  0.6000  0.6000  0.7972  0.7972  1.0379  1.0379

  free energy =  -0.665861175187E+02  energy without entropy=  -0.665981327199E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1586
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7268: real time    0.7268
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.9705: real time    0.9706

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.1811213E-04  (-0.1306645E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6184298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4936
  3.0884  0.0843  0.5786  0.5786  1.4305  1.4305  1.1104  1.1104  0.4052  0.4052
  0.9707  0.9707  0.5602  0.5602  0.6070  0.7479  0.7479  2.6399  2.6399  2.1593
  2.1593  2.5067  2.4804  2.4804  2.2623  2.2623  2.3272  1.8804  1.8804  2.0631
  2.0631  1.0122  1.2762  1.2762  1.5183

  free energy =  -0.665861356309E+02  energy without entropy=  -0.665981519669E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1619
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8208: real time    0.8208
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.9847: real time    0.9847

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.7347362E-06  (-0.6046413E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6184298 magnetization 

  free energy =  -0.665861363656E+02  energy without entropy=  -0.665981524134E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0545: real time    0.0545
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1627: real time    0.1627
    STRESS:  cpu time    0.4357: real time    0.4358
    FORCOR:  cpu time    0.1752: real time    0.1752
    FORHAR:  cpu time    0.0439: real time    0.0439
    MIXING:  cpu time    0.0249: real time    0.0249
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52762

 E6    (eV) :    -0.3634
 E8    (eV) :    -0.1642
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4763.17259  4782.55721 -5631.79394   139.13963    -0.58704     0.71992
  Hartree  4723.75296  4736.70777 -4573.80196    70.15686    -0.25656     0.30264
  E(xc)    -113.59125  -113.68938  -117.79594     0.51061    -0.00156     0.00162
  Local   -9834.19971 -9865.47242  9807.94072  -201.08634     0.81834    -0.96140
  n-local   -18.04842   -19.14956   -20.11244     1.23897    -0.00125    -0.00053
  augment    -2.26427    -2.26266    -2.18447    -0.04318     0.00003    -0.00024
  Kinetic   440.28694   447.54434   528.24455   -15.71021     0.02473    -0.05732
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.23419    -0.20296    -0.00134     0.05496    -0.00083     0.00002
  -------------------------------------------------------------------------------------
  Total     -31.74300   -24.58531    -0.12244    -5.73870    -0.00413     0.00471
  in kB     -90.76117   -70.29554    -0.35009   -16.40839    -0.01182     0.01346
  external pressure =      -53.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.07 kB
  total pressure  =    -53.74 kB
  Total+kin.   -90.717     -70.149      -0.345     -16.373      -0.012       0.025


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.11375688 eV

  energy  without entropy=      -67.12577293  energy(sigma->0) =      -67.11676089
  enthalpy is  TOTEN    =       -67.11372191 eV   P V=        0.00003497

 d Force = 0.3368449E-02[ 0.257E-02, 0.417E-02]  d Energy = 0.3369488E-02-0.104E-05
 d Force = 0.3201480E+00[ 0.316E+00, 0.324E+00]  d Ewald  = 0.3201458E+00 0.214E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1649: real time    0.1651


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.113722  see above
  kinetic energy EKIN   =         0.034925
  kin. lattice  EKIN_LAT=         0.000000  (temperature   33.77 K)
  nose potential ES     =         2.855417
  nose kinetic   EPS    =         2.445900
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777480 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.0362: real time    0.0363
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0398: real time    0.0399
     LOOP+:  cpu time    4.9159: real time    4.9164


--------------------------------------- Iteration    345(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1630: real time    0.1631
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6239: real time    0.6239
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8499: real time    0.8500

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3163376E-02  (-0.1304694E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6182234 magnetization 

  free energy =  -0.665892990064E+02  energy without entropy=  -0.666013624676E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7125: real time    0.7125
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0552
    MIXING:  cpu time    0.0266: real time    0.0266
    --------------------------------------------
      LOOP:  cpu time    0.9542: real time    0.9542

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.1226684E-03  (-0.2364257E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6181815 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4546
  2.8848  2.7973  2.7973  0.0818  2.4980  2.4980  2.4165  2.0688  2.0688  2.2805
  2.2805  2.2117  2.1604  1.9555  1.9555  2.0335  1.1921  1.1921  1.4047  1.4047
  1.6801  0.4740  0.4740  1.2792  1.2792  0.7136  0.7136  0.9671  0.9671  0.3204
  0.4832  0.4832  0.7450  0.7450  0.6402  0.6402  1.0334

  free energy =  -0.665894216748E+02  energy without entropy=  -0.666014653334E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7376: real time    0.7376
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0364: real time    0.0364
    --------------------------------------------
      LOOP:  cpu time    0.9920: real time    0.9920

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.1788823E-04  (-0.1359801E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6181962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4462
  2.8727  2.7738  2.7738  0.0785  2.4811  2.4811  2.0469  2.0469  2.4211  2.2773
  2.2773  2.2736  2.2736  1.9871  1.9871  2.0017  1.2573  1.2573  0.4926  0.4926
  1.3959  1.3959  1.6810  0.8165  0.8165  1.3204  1.3204  1.0831  1.0831  0.2766
  1.0156  0.5060  0.5060  0.4518  0.7293  0.7293  0.6379  0.6379

  free energy =  -0.665894395631E+02  energy without entropy=  -0.666014837910E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8404: real time    0.8405
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    1.0013: real time    1.0013

 eigenvalue-minimisations  :   258
 total energy-change (2. order) :-0.3623577E-06  (-0.6317246E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6181962 magnetization 

  free energy =  -0.665894399254E+02  energy without entropy=  -0.666014841541E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0552: real time    0.0552
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1638: real time    0.1638
    STRESS:  cpu time    0.4506: real time    0.4506
    FORCOR:  cpu time    0.1720: real time    0.1720
    FORHAR:  cpu time    0.0438: real time    0.0438
    MIXING:  cpu time    0.0281: real time    0.0281
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52749

 E6    (eV) :    -0.3633
 E8    (eV) :    -0.1642
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4764.24655  4781.09500 -5631.79063   138.98893    -0.73096     0.85370
  Hartree  4723.95990  4736.21339 -4573.87962    70.05018    -0.32439     0.36269
  E(xc)    -113.57793  -113.68329  -117.78597     0.51045    -0.00194     0.00195
  Local   -9835.38403 -9863.69321  9808.05579  -200.82476     1.02471    -1.14778
  n-local   -18.02894   -19.15203   -20.10268     1.24071    -0.00137    -0.00089
  augment    -2.26326    -2.26036    -2.18352    -0.04321     0.00003    -0.00026
  Kinetic   440.02247   447.67335   528.18459   -15.71919     0.03145    -0.06535
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.23665    -0.19862    -0.00134     0.05485    -0.00096     0.00008
  -------------------------------------------------------------------------------------
  Total     -31.87954   -24.62342    -0.12102    -5.74205    -0.00342     0.00414
  in kB     -91.15157   -70.40451    -0.34604   -16.41795    -0.00979     0.01183
  external pressure =      -53.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.07 kB
  total pressure  =    -53.90 kB
  Total+kin.   -91.105     -70.250      -0.341     -16.393      -0.008       0.023


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.11692604 eV

  energy  without entropy=      -67.12897027  energy(sigma->0) =      -67.11993710
  enthalpy is  TOTEN    =       -67.11689106 eV   P V=        0.00003497

 d Force = 0.3169467E-02[ 0.229E-02, 0.405E-02]  d Energy = 0.3169155E-02 0.312E-06
 d Force = 0.3849382E+00[ 0.381E+00, 0.389E+00]  d Ewald  = 0.3849345E+00 0.370E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1628: real time    0.1628


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.116891  see above
  kinetic energy EKIN   =         0.036385
  kin. lattice  EKIN_LAT=         0.000000  (temperature   35.19 K)
  nose potential ES     =         2.870007
  nose kinetic   EPS    =         2.433000
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777498 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.0363: real time    0.0363
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    4.9672: real time    4.9674


--------------------------------------- Iteration    346(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1628: real time    0.1628
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6286: real time    0.6286
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8544: real time    0.8544

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2504942E-02  (-0.1359557E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6179707 magnetization 

  free energy =  -0.665919445052E+02  energy without entropy=  -0.666040127546E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7001: real time    0.7002
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0528: real time    0.0528
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.9414: real time    0.9416

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.1303795E-03  (-0.2474479E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6179225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4136
  2.3641  2.3641  2.7371  2.4207  2.4207  2.5414  2.4684  2.4684  2.4481  2.1588
  2.1588  1.5987  1.5987  1.2215  1.2215  0.3896  0.3896  0.1870  0.1870  0.7360
  0.7360  0.6410  0.6410  0.4721  0.4721  1.8142  1.2606  1.2606  1.4687  1.4687
  0.6863  0.9134  0.9134  1.1605  1.4870

  free energy =  -0.665920748847E+02  energy without entropy=  -0.666041317415E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7474: real time    0.7475
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.9846: real time    0.9847

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.1802855E-04  (-0.1408115E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6179364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4088
  2.7224  2.3577  2.3577  2.5414  2.4893  2.4893  2.4489  2.3237  2.3237  2.1513
  2.1513  1.6705  1.6705  0.3773  0.3773  0.2125  0.2125  1.1871  1.1871  0.7492
  0.7492  0.4598  0.4598  0.6417  0.6417  1.8992  1.1837  1.1837  0.6890  0.8459
  0.8459  1.5726  1.5726  1.4750  1.2482  1.2482

  free energy =  -0.665920929132E+02  energy without entropy=  -0.666041505324E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7974: real time    0.7975
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9605: real time    0.9606

 eigenvalue-minimisations  :   252
 total energy-change (2. order) :-0.5722814E-06  (-0.6627898E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6179364 magnetization 

  free energy =  -0.665920934855E+02  energy without entropy=  -0.666041511599E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0528: real time    0.0528
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1718: real time    0.1718
    STRESS:  cpu time    0.4445: real time    0.4445
    FORCOR:  cpu time    0.1685: real time    0.1685
    FORHAR:  cpu time    0.0434: real time    0.0434
    MIXING:  cpu time    0.0259: real time    0.0259
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52739

 E6    (eV) :    -0.3633
 E8    (eV) :    -0.1641
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4765.21854  4779.68153 -5631.78760   138.74090    -0.86393     0.97764
  Hartree  4724.12548  4735.72539 -4573.97339    69.88664    -0.38733     0.41934
  E(xc)    -113.56376  -113.67600  -117.77496     0.51003    -0.00229     0.00226
  Local   -9836.43473 -9861.96028  9808.18882  -200.40880     1.21560    -1.32213
  n-local   -18.00626   -19.15292   -20.09203     1.24114    -0.00147    -0.00118
  augment    -2.26210    -2.25801    -2.18244    -0.04327     0.00003    -0.00027
  Kinetic   439.74886   447.79526   528.12148   -15.71539     0.03790    -0.07256
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.23961    -0.19486    -0.00133     0.05465    -0.00107     0.00014
  -------------------------------------------------------------------------------------
  Total     -32.03121   -24.65753    -0.11912    -5.73411    -0.00256     0.00322
  in kB     -91.58526   -70.50204    -0.34058   -16.39526    -0.00731     0.00921
  external pressure =      -54.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.07 kB
  total pressure  =    -54.07 kB
  Total+kin.   -91.535     -70.344      -0.336     -16.381      -0.003       0.020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.11948604 eV

  energy  without entropy=      -67.13154371  energy(sigma->0) =      -67.12250045
  enthalpy is  TOTEN    =       -67.11945106 eV   P V=        0.00003497

 d Force = 0.2562078E-02[ 0.160E-02, 0.352E-02]  d Energy = 0.2559998E-02 0.208E-05
 d Force = 0.4384450E+00[ 0.434E+00, 0.443E+00]  d Ewald  = 0.4384397E+00 0.537E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1582


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.119451  see above
  kinetic energy EKIN   =         0.037193
  kin. lattice  EKIN_LAT=         0.000000  (temperature   35.97 K)
  nose potential ES     =         2.884559
  nose kinetic   EPS    =         2.420190
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777509 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.0358: real time    0.0358
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0369: real time    0.0369
     LOOP+:  cpu time    4.8986: real time    4.8991


--------------------------------------- Iteration    347(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6140: real time    0.6140
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0536: real time    0.0536
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8354: real time    0.8354

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1515820E-02  (-0.1385117E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6177001 magnetization 

  free energy =  -0.665936087330E+02  energy without entropy=  -0.666056623200E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6945: real time    0.6945
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0523: real time    0.0523
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.9374: real time    0.9374

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.1322476E-03  (-0.2536641E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6176471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4290
  2.6804  2.6804  2.6458  2.4422  2.4422  2.5127  2.2224  2.2224  2.3030  2.2619
  2.1252  1.6712  1.6712  1.3219  1.3219  1.7583  1.7583  0.0904  1.7480  1.5236
  1.5236  1.3348  1.3348  0.3243  0.3243  0.7918  0.7918  0.5609  0.5609  1.2214
  1.2214  0.4800  0.4800  0.6784  0.6784  0.6789  0.8835  1.0281

  free energy =  -0.665937409806E+02  energy without entropy=  -0.666057928795E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7251: real time    0.7251
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0529: real time    0.0529
    MIXING:  cpu time    0.0395: real time    0.0395
    --------------------------------------------
      LOOP:  cpu time    0.9789: real time    0.9789

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.1870052E-04  (-0.1439501E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6176594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4409
  2.7545  2.7545  2.5919  2.5092  2.4029  2.4029  2.3820  2.3136  2.2155  2.2155
  2.0267  2.0267  1.7204  1.7204  0.0161  1.7742  1.7742  1.2945  1.2945  1.7409
  0.3823  0.3823  1.5610  1.5610  0.8391  0.8391  0.5225  0.5225  0.5800  0.5800
  0.6623  0.6623  0.6910  0.6910  1.2888  1.2888  1.1482  1.1482  0.9117

  free energy =  -0.665937596811E+02  energy without entropy=  -0.666058121238E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1619
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7805: real time    0.7806
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9443: real time    0.9445

 eigenvalue-minimisations  :   246
 total energy-change (2. order) : 0.3627688E-06  (-0.6873185E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6176594 magnetization 

  free energy =  -0.665937593183E+02  energy without entropy=  -0.666058123943E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0529: real time    0.0529
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1647: real time    0.1647
    STRESS:  cpu time    0.4494: real time    0.4494
    FORCOR:  cpu time    0.1716: real time    0.1716
    FORHAR:  cpu time    0.0445: real time    0.0445
    MIXING:  cpu time    0.0271: real time    0.0271
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52735

 E6    (eV) :    -0.3632
 E8    (eV) :    -0.1641
 % E8        : 31.12
    FORVDW:  cpu time    0.0051: real time    0.0051

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4766.05908  4778.35905 -5631.78499   138.40293    -0.98522     1.09143
  Hartree  4724.24478  4735.25837 -4574.08117    69.67054    -0.44501     0.47241
  E(xc)    -113.54922  -113.66778  -117.76329     0.50937    -0.00261     0.00255
  Local   -9837.32001 -9860.32453  9808.33630  -199.85070     1.38994    -1.48396
  n-local   -17.98103   -19.15219   -20.08089     1.24030    -0.00155    -0.00142
  augment    -2.26084    -2.25567    -2.18126    -0.04334     0.00004    -0.00028
  Kinetic   439.47472   447.90641   528.05732   -15.69928     0.04402    -0.07887
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.24297    -0.19183    -0.00133     0.05435    -0.00116     0.00019
  -------------------------------------------------------------------------------------
  Total     -32.19314   -24.68581    -0.11695    -5.71583    -0.00156     0.00205
  in kB     -92.04824   -70.58291    -0.33439   -16.34299    -0.00446     0.00586
  external pressure =      -54.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.07 kB
  total pressure  =    -54.25 kB
  Total+kin.   -91.994     -70.426      -0.330     -16.340       0.002       0.016


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12110577 eV

  energy  without entropy=      -67.13315885  energy(sigma->0) =      -67.12411904
  enthalpy is  TOTEN    =       -67.12107080 eV   P V=        0.00003497

 d Force = 0.1622795E-02[ 0.619E-03, 0.263E-02]  d Energy = 0.1619733E-02 0.306E-05
 d Force = 0.4793418E+00[ 0.475E+00, 0.484E+00]  d Ewald  = 0.4793356E+00 0.624E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1653: real time    0.1653


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.121071  see above
  kinetic energy EKIN   =         0.037057
  kin. lattice  EKIN_LAT=         0.000000  (temperature   35.84 K)
  nose potential ES     =         2.899072
  nose kinetic   EPS    =         2.407432
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777509 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.0358: real time    0.0358
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0379: real time    0.0379
     LOOP+:  cpu time    4.8650: real time    4.8653


--------------------------------------- Iteration    348(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1615: real time    0.1615
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6247: real time    0.6248
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8499: real time    0.8500

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3246474E-03  (-0.1370851E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6174186 magnetization 

  free energy =  -0.665940843285E+02  energy without entropy=  -0.666061026668E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1673: real time    0.1673
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7437: real time    0.7441
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0255: real time    0.0255
    --------------------------------------------
      LOOP:  cpu time    0.9935: real time    0.9938

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.1249490E-03  (-0.2523439E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6173628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4546
  2.8630  0.0497  0.7257  0.7257  0.2451  0.4518  0.4518  0.9570  0.9570  2.5580
  2.5580  2.2991  2.2991  2.3945  2.3945  2.4126  2.4126  2.3252  2.3093  0.4670
  0.6939  0.6939  1.1976  1.1976  0.9680  0.9680  1.7588  1.7588  1.8315  1.5192
  1.5192  1.6580  1.3304  1.3304  1.1775  0.9064

  free energy =  -0.665942092775E+02  energy without entropy=  -0.666062369762E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1659: real time    0.1659
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7133: real time    0.7133
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0526: real time    0.0526
    MIXING:  cpu time    0.0270: real time    0.0270
    --------------------------------------------
      LOOP:  cpu time    0.9609: real time    0.9609

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.2055438E-04  (-0.1434945E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6173741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4536
  2.8838  0.0341  2.3523  2.3523  2.5426  2.5426  2.3767  2.3767  2.4128  2.4128
  2.3258  2.3046  1.0139  1.0139  1.2132  1.2132  1.9171  1.9171  1.8370  1.6737
  1.6737  1.6427  0.7338  0.7338  0.2034  0.4529  0.4529  0.4150  1.3362  1.3362
  0.5593  0.7651  0.7651  0.9766  0.9766  1.0969  0.9458

  free energy =  -0.665942298319E+02  energy without entropy=  -0.666062574114E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1632: real time    0.1632
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7824: real time    0.7824
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.0281: real time    1.0281

 eigenvalue-minimisations  :   246
 total energy-change (2. order) :-0.1710284E-05  (-0.6814020E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6173715 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4705
  2.8313  2.6657  2.6657  1.6895  1.6895  2.2803  2.2803  2.4050  2.4050  2.4265
  2.4265  2.3096  2.3009  2.1526  1.9178  1.9178  1.1037  1.1037  1.7070  1.7070
  0.0553  0.3751  0.3751  0.2045  0.8300  0.8300  1.4283  1.4283  0.3758  0.6048
  0.6048  0.5827  1.0103  1.0103  0.8325  1.1605  1.0917  1.0917

  free energy =  -0.665942315421E+02  energy without entropy=  -0.666062596560E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1648: real time    0.1648
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5264: real time    0.5265
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0522: real time    0.0522
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.7743: real time    0.7743

 eigenvalue-minimisations  :   142
 total energy-change (2. order) : 0.1449279E-05  (-0.9982745E-08)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6173714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4792
  3.2320  0.0184  2.6751  2.6751  2.3652  2.3652  2.5115  2.3855  2.3855  2.3753
  2.3753  2.3022  2.3022  1.0426  1.0426  2.0404  2.0404  0.3832  0.3832  0.2654
  1.7894  1.7894  1.5796  1.5796  0.8087  0.8087  1.4729  1.4729  0.4129  1.0212
  1.0212  0.7070  0.7070  0.6095  1.1177  0.9770  0.9770  0.8353  0.8353

  free energy =  -0.665942300929E+02  energy without entropy=  -0.666062585545E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1640: real time    0.1640
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5405: real time    0.5405
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.7886: real time    0.7886

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1468593E-05  (-0.4745414E-08)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6173715 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5208
  3.0530  0.0392  0.1466  1.0408  1.0408  2.6132  2.6132  2.3411  2.3411  2.5128
  2.3667  2.3667  2.4179  2.3079  2.3079  2.2241  1.9915  1.8572  1.8572  0.4716
  0.4716  0.6834  0.6834  1.2028  1.2028  1.5800  1.4610  1.4610  0.6960  0.7946
  0.7946  1.0326  1.0326  1.1569  1.0625

  free energy =  -0.665942315615E+02  energy without entropy=  -0.666062595563E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1605
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.4881: real time    0.4881
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6505: real time    0.6505

 eigenvalue-minimisations  :   124
 total energy-change (2. order) :-0.1473286E-06  (-0.7947421E-08)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6173715 magnetization 

  free energy =  -0.665942317088E+02  energy without entropy=  -0.666062592547E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0527: real time    0.0527
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1642: real time    0.1642
    STRESS:  cpu time    0.4427: real time    0.4427
    FORCOR:  cpu time    0.1679: real time    0.1679
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0248: real time    0.0248
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52735

 E6    (eV) :    -0.3632
 E8    (eV) :    -0.1641
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4766.74316  4777.16595 -5631.78288   137.98381    -1.09442     1.19494
  Hartree  4724.31313  4734.82628 -4574.19967    69.40899    -0.49712     0.52168
  E(xc)    -113.53470  -113.65881  -117.75123     0.50849    -0.00290     0.00281
  Local   -9838.01154 -9858.83368  9808.49387  -199.16758     1.54695    -1.63285
  n-local   -17.95421   -19.14993   -20.06975     1.23833    -0.00159    -0.00163
  augment    -2.25950    -2.25340    -2.18001    -0.04341     0.00004    -0.00028
  Kinetic   439.20950   448.00348   527.99421   -15.67228     0.04977    -0.08419
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.24665    -0.18966    -0.00133     0.05395    -0.00124     0.00025
  -------------------------------------------------------------------------------------
  Total     -32.35847   -24.70743    -0.11445    -5.68968    -0.00051     0.00073
  in kB     -92.52096   -70.64472    -0.32725   -16.26823    -0.00145     0.00209
  external pressure =      -54.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.07 kB
  total pressure  =    -54.43 kB
  Total+kin.   -92.463     -70.495      -0.324     -16.274       0.007       0.011


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12158442 eV

  energy  without entropy=      -67.13361197  energy(sigma->0) =      -67.12459131
  enthalpy is  TOTEN    =       -67.12154945 eV   P V=        0.00003497

 d Force = 0.4832026E-03[-0.529E-03, 0.150E-02]  d Energy = 0.4786522E-03 0.455E-05
 d Force = 0.5069293E+00[ 0.502E+00, 0.512E+00]  d Ewald  = 0.5069230E+00 0.630E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1625: real time    0.1625


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.121549  see above
  kinetic energy EKIN   =         0.035829
  kin. lattice  EKIN_LAT=         0.000000  (temperature   34.65 K)
  nose potential ES     =         2.913547
  nose kinetic   EPS    =         2.394676
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777498 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.0356: real time    0.0356
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0388: real time    0.0388
     LOOP+:  cpu time    7.1979: real time    7.1984


--------------------------------------- Iteration    349(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1650: real time    0.1650
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6369: real time    0.6369
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8652: real time    0.8652

 eigenvalue-minimisations  :   182
 total energy-change (2. order) : 0.8969731E-03  (-0.1313704E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6171359 magnetization 

  free energy =  -0.665933345884E+02  energy without entropy=  -0.666052937793E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1641: real time    0.1641
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7183: real time    0.7184
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    0.9671: real time    0.9673

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.1158889E-03  (-0.2432309E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6170803 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5377
  0.0788  0.0788  3.0705  1.1829  1.1829  0.4342  0.4342  0.9642  0.9642  0.7348
  0.7348  0.7286  0.7286  1.2437  1.2437  0.8780  0.8780  1.0187  1.0187  1.3738
  1.3738  1.8383  1.8383  1.9238  2.3641  2.3641  2.5837  2.5837  2.2193  2.2193
  2.1432  2.4492  2.4492  2.2434  2.5086  2.3797  2.4420

  free energy =  -0.665934504773E+02  energy without entropy=  -0.666054302977E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1684: real time    0.1683
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6968: real time    0.6969
       DOS:  cpu time    0.0002: real time    0.0011
    CHARGE:  cpu time    0.0530: real time    0.0530
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.9478: real time    0.9487

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.1478355E-04  (-0.1383092E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6170910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5326
  3.1454  0.0218  0.1471  1.2179  1.2179  2.5968  2.5968  2.3164  2.3164  2.5269
  2.5269  2.4471  2.3728  2.3728  2.3591  2.3591  2.1397  2.0645  1.9848  1.7728
  1.7728  0.2365  1.4580  1.4580  0.9310  0.9310  1.2928  1.2928  0.6706  0.6706
  0.5896  0.9853  0.9853  0.7759  0.7759  0.9129  0.9129  1.0860

  free energy =  -0.665934652608E+02  energy without entropy=  -0.666054452972E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1639: real time    0.1639
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.8337: real time    0.8338
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0526: real time    0.0526
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    1.0811: real time    1.0811

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.1895967E-05  (-0.5936791E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6170870 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5450
  3.1031  0.1151  0.1151  1.3423  1.3423  2.6715  2.6715  2.5666  2.5666  2.3242
  2.3242  2.4449  2.4014  2.4014  2.2586  2.2586  2.0628  2.0628  2.0923  2.0255
  1.7176  1.7176  0.8844  0.8844  1.4664  1.4664  0.4423  0.4423  0.9701  0.9701
  1.0754  1.0754  0.6507  0.7448  0.7448  0.8524  0.8524  1.0596  1.0878

  free energy =  -0.665934671568E+02  energy without entropy=  -0.666054476690E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1641: real time    0.1642
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5157: real time    0.5157
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0529: real time    0.0529
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.7628: real time    0.7628

 eigenvalue-minimisations  :   136
 total energy-change (2. order) : 0.3412333E-05  (-0.2043648E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6170871 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5821
  0.0253  0.1559  1.1236  1.1236  0.4616  0.4616  0.7470  0.7470  0.6365  1.0167
  1.0167  0.7772  0.9268  0.9268  3.0507  1.0776  1.3959  1.3959  2.6986  2.6986
  1.8451  1.8451  1.7543  1.9305  2.0674  2.0674  2.2138  2.2138  2.5328  2.5328
  2.4942  2.3477  2.3477  2.3016  2.4166

  free energy =  -0.665934637445E+02  energy without entropy=  -0.666054446109E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1651: real time    0.1651
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5179: real time    0.5180
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0526: real time    0.0526
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.7625: real time    0.7625

 eigenvalue-minimisations  :   136
 total energy-change (2. order) : 0.2268746E-05  (-0.5176560E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6170872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5594
  0.1492  0.1492  1.1272  1.1272  0.4203  0.4203  0.6622  0.6622  0.5674  0.7076
  1.0046  1.0046  0.9967  0.9967  1.0334  1.0334  2.8946  2.6430  2.6430  1.3564
  1.8662  1.8662  1.6611  1.6611  2.0155  2.0155  2.1582  2.1582  2.5081  2.5081
  2.5282  2.4442  2.3698  2.3698  2.1394  2.2707

  free energy =  -0.665934614757E+02  energy without entropy=  -0.666054441759E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1618
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5452: real time    0.5452
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0528: real time    0.0528
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.7907: real time    0.7907

 eigenvalue-minimisations  :   148
 total energy-change (2. order) : 0.1046666E-05  (-0.1902531E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6170867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5667
  0.1405  0.1405  0.9200  0.9200  0.4601  0.4601  1.2094  1.2094  0.9703  0.9703
  0.6453  0.7475  0.7475  2.9114  1.0366  1.0366  1.0943  1.0943  2.6382  2.6382
  1.3674  1.7223  1.7223  1.6804  2.4425  2.4425  2.2144  2.2144  1.8559  2.0239
  2.0239  2.5524  2.4812  2.4099  2.4099  2.2704  2.1447

  free energy =  -0.665934604290E+02  energy without entropy=  -0.666054435728E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1603
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5009: real time    0.5009
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0285: real time    0.0285
    --------------------------------------------
      LOOP:  cpu time    0.7443: real time    0.7443

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.1385402E-05  (-0.3579842E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6170853 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5967
  2.8489  2.8489  0.0697  2.6997  2.6997  2.4915  2.4915  2.3517  2.3517  2.5031
  1.8448  1.8448  2.4102  2.4102  2.3660  2.2587  2.0328  2.0328  2.1124  0.9034
  0.9034  0.2958  0.4615  0.4615  1.1324  1.1324  0.9606  0.9606  1.7361  1.6483
  0.6262  0.7713  0.7897  0.8535  0.8535  1.0020  1.1659  1.3463

  free energy =  -0.665934618144E+02  energy without entropy=  -0.666054447912E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1613
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5483: real time    0.5483
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7115: real time    0.7116

 eigenvalue-minimisations  :   150
 total energy-change (2. order) : 0.8952015E-06  (-0.1154729E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6170853 magnetization 

  free energy =  -0.665934609192E+02  energy without entropy=  -0.666054448251E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0533: real time    0.0533
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1667: real time    0.1667
    STRESS:  cpu time    0.4455: real time    0.4455
    FORCOR:  cpu time    0.1671: real time    0.1671
    FORHAR:  cpu time    0.0420: real time    0.0420
    MIXING:  cpu time    0.0281: real time    0.0281
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52741

 E6    (eV) :    -0.3633
 E8    (eV) :    -0.1641
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4767.25079  4776.13567 -5631.78133   137.49393    -1.19135     1.28812
  Hartree  4724.33136  4734.43309 -4574.32313    69.11126    -0.54301     0.56657
  E(xc)    -113.52078  -113.64963  -117.73952     0.50738    -0.00316     0.00305
  Local   -9838.49236 -9857.52075  9808.65300  -198.38036     1.68558    -1.76790
  n-local   -17.92621   -19.14602   -20.05850     1.23547    -0.00155    -0.00182
  augment    -2.25813    -2.25129    -2.17877    -0.04347     0.00005    -0.00028
  Kinetic   438.95991   448.08310   527.93138   -15.63568     0.05490    -0.08839
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25057    -0.18846    -0.00133     0.05346    -0.00130     0.00030
  -------------------------------------------------------------------------------------
  Total     -32.52363   -24.72192    -0.11585    -5.65800     0.00018    -0.00034
  in kB     -92.99321   -70.68616    -0.33125   -16.17764     0.00050    -0.00098
  external pressure =      -54.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.07 kB
  total pressure  =    -54.60 kB
  Total+kin.   -92.933     -70.550      -0.328     -16.189       0.010       0.007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12087492 eV

  energy  without entropy=      -67.13285883  energy(sigma->0) =      -67.12387090
  enthalpy is  TOTEN    =       -67.12083995 eV   P V=        0.00003497

 d Force =-0.6944444E-03[-0.167E-02, 0.285E-03]  d Energy =-0.7094969E-03 0.151E-04
 d Force = 0.5210813E+00[ 0.516E+00, 0.526E+00]  d Ewald  = 0.5210759E+00 0.538E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1656: real time    0.1656


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.120840  see above
  kinetic energy EKIN   =         0.033521
  kin. lattice  EKIN_LAT=         0.000000  (temperature   32.42 K)
  nose potential ES     =         2.927983
  nose kinetic   EPS    =         2.381870
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777466 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.0364: real time    0.0364
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0370: real time    0.0370
     LOOP+:  cpu time    8.7949: real time    8.7961


--------------------------------------- Iteration    350(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1681: real time    0.1681
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6484: real time    0.6486
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0529: real time    0.0529
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8778: real time    0.8780

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.1983664E-02  (-0.1216657E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6168536 magnetization 

  free energy =  -0.665914781504E+02  energy without entropy=  -0.666033621339E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1657: real time    0.1657
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6930: real time    0.6931
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    0.9434: real time    0.9434

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.9474824E-04  (-0.2259129E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6167957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6304
  0.0979  1.2203  1.2203  0.4582  0.4582  0.8196  0.8196  0.5562  0.5965  0.7973
  0.7973  1.1551  1.1551  1.1974  1.6410  1.6410  1.3586  2.7658  2.7658  2.7482
  1.5133  1.8342  1.8342  2.4348  2.4348  2.2464  2.2464  2.3369  2.3369  2.5021
  2.5021  2.4858  2.3267  1.6761  2.0840

  free energy =  -0.665915728986E+02  energy without entropy=  -0.666034917705E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1614
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6968: real time    0.6968
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.9403: real time    0.9403

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.1461940E-04  (-0.1261984E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6168016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6326
  1.2401  1.2401  0.1947  0.3528  0.7298  0.7298  0.5471  0.6708  0.7276  0.7276
  0.9248  0.9248  3.0690  1.0595  1.0595  1.5289  1.5289  1.2476  1.6055  1.6055
  2.8647  1.8619  1.8619  2.7298  2.6891  2.4193  2.4193  1.7457  1.8900  2.2484
  2.2484  2.4858  2.4858  2.4450  2.3331  2.3331

  free energy =  -0.665915875180E+02  energy without entropy=  -0.666035079596E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8173: real time    0.8173
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.9783: real time    0.9783

 eigenvalue-minimisations  :   260
 total energy-change (2. order) : 0.6925820E-06  (-0.6836150E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6168016 magnetization 

  free energy =  -0.665915868254E+02  energy without entropy=  -0.666035086015E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0529: real time    0.0529
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1657: real time    0.1657
    STRESS:  cpu time    0.4402: real time    0.4403
    FORCOR:  cpu time    0.1668: real time    0.1668
    FORHAR:  cpu time    0.0417: real time    0.0417
    MIXING:  cpu time    0.0254: real time    0.0254
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52753

 E6    (eV) :    -0.3633
 E8    (eV) :    -0.1642
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4767.56774  4775.29570 -5631.78032   136.94529    -1.27606     1.37097
  Hartree  4724.29829  4734.08194 -4574.44598    68.78442    -0.58279     0.60709
  E(xc)    -113.50829  -113.64079  -117.72871     0.50612    -0.00338     0.00328
  Local   -9838.75129 -9856.41107  9808.80719  -197.50738     1.80603    -1.88905
  n-local   -17.89730   -19.14053   -20.04686     1.23184    -0.00144    -0.00197
  augment    -2.25677    -2.24936    -2.17755    -0.04350     0.00006    -0.00028
  Kinetic   438.73014   448.14364   527.86842   -15.59023     0.05953    -0.09160
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25462    -0.18825    -0.00133     0.05288    -0.00134     0.00036
  -------------------------------------------------------------------------------------
  Total     -32.68974   -24.72637    -0.12279    -5.62056     0.00061    -0.00122
  in kB     -93.46816   -70.69887    -0.35109   -16.07058     0.00175    -0.00348
  external pressure =      -54.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =    -54.78 kB
  Total+kin.   -93.406     -70.580      -0.348     -16.083       0.012       0.003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.11911702 eV

  energy  without entropy=      -67.13103880  energy(sigma->0) =      -67.12209746
  enthalpy is  TOTEN    =       -67.11908205 eV   P V=        0.00003497

 d Force =-0.1744920E-02[-0.265E-02,-0.838E-03]  d Energy =-0.1757904E-02 0.130E-04
 d Force = 0.5220258E+00[ 0.518E+00, 0.526E+00]  d Ewald  = 0.5220216E+00 0.424E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1551: real time    0.1551


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.119082  see above
  kinetic energy EKIN   =         0.030304
  kin. lattice  EKIN_LAT=         0.000000  (temperature   29.31 K)
  nose potential ES     =         2.942381
  nose kinetic   EPS    =         2.368968
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777429 eV

  maximum distance moved by ions :      0.97E-03


 mean value of Nose-termostat <S>:     4.661 mean value of <T> :    32.926
 mean temperature <T/S>/<1/S>  :    32.918

    WAVPRE:  cpu time    0.0350: real time    0.0350
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0376: real time    0.0376
     LOOP+:  cpu time    4.8802: real time    4.8804


--------------------------------------- Iteration    351(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1607
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6280: real time    0.6280
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0528: real time    0.0528
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8498: real time    0.8498

 eigenvalue-minimisations  :   182
 total energy-change (2. order) : 0.2806656E-02  (-0.1088612E-01)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6165791 magnetization 

  free energy =  -0.665887808623E+02  energy without entropy=  -0.666005697019E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1555: real time    0.1555
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7083: real time    0.7083
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0283: real time    0.0283
    --------------------------------------------
      LOOP:  cpu time    0.9492: real time    0.9493

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.7455742E-04  (-0.2035820E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6165187 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6208
  3.2352  1.3583  1.3583  2.8888  0.2066  2.7226  2.5681  2.5681  2.4299  2.4299
  2.3877  2.3877  2.3039  2.3039  2.2278  2.2278  1.8957  1.8957  1.9201  1.9201
  1.7509  1.7509  0.4965  0.4965  0.7970  0.7970  0.5015  0.9733  0.9733  0.6989
  0.8228  0.8228  1.3054  1.3054  1.0832  1.0832  1.3473  1.3473

  free energy =  -0.665888554197E+02  energy without entropy=  -0.666006926758E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1598
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7784: real time    0.7784
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0298: real time    0.0298
    --------------------------------------------
      LOOP:  cpu time    1.0254: real time    1.0255

 eigenvalue-minimisations  :   242
 total energy-change (2. order) :-0.1705031E-04  (-0.1176417E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6165264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6127
  1.4636  1.4636  3.2177  0.1806  0.3507  0.8087  0.8087  0.5306  0.5306  0.5745
  0.9664  0.9664  0.8035  0.8035  1.6157  1.6157  0.9560  1.0915  1.0915  1.1613
  2.8752  1.7326  1.7326  1.4368  1.5505  2.0723  2.0723  2.6772  2.1135  2.1135
  2.5613  2.3663  2.3663  2.4947  2.4947  2.3735  2.3735  2.2440  2.2440

  free energy =  -0.665888724700E+02  energy without entropy=  -0.666007111411E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1548: real time    0.1548
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7826: real time    0.7826
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0526: real time    0.0526
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.0197: real time    1.0197

 eigenvalue-minimisations  :   244
 total energy-change (2. order) :-0.7521852E-05  (-0.4481265E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6165241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6026
  1.2076  1.2076  0.1082  0.4899  0.4899  0.4628  0.9351  0.9351  0.7816  0.7816
  0.9073  0.9073  0.9923  1.3885  1.3885  1.7335  1.7335  1.3789  1.3789  1.9063
  1.9063  1.8204  1.8204  2.7745  2.6976  2.6976  2.5624  2.5624  2.3636  2.3636
  2.4181  2.4181  2.1235  2.1235  2.3260

  free energy =  -0.665888799919E+02  energy without entropy=  -0.666007166389E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1577: real time    0.1577
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5164: real time    0.5164
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0525: real time    0.0525
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    0.7565: real time    0.7565

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2701494E-05  (-0.2121662E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6165242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6274
  0.0616  1.3894  1.3894  0.5057  0.5057  0.5256  0.5256  0.9475  0.9475  0.8487
  0.8487  1.0252  1.0252  1.0927  1.3472  1.3472  1.7284  1.7284  1.7702  1.7702
  1.7032  1.7032  1.8658  2.1729  2.1729  2.7848  2.7848  2.6131  2.6131  2.7124
  2.3576  2.3576  2.5613  2.4018  2.3224  2.1305

  free energy =  -0.665888826934E+02  energy without entropy=  -0.666007185794E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1622: real time    0.1624
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5344: real time    0.5344
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0528: real time    0.0529
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.7776: real time    0.7778

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.3611693E-05  (-0.2164362E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6165240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6449
  1.4826  1.4826  3.1295  0.2966  0.6304  0.6304  0.4622  0.6310  0.7389  0.7389
  0.9258  0.9258  1.0191  1.0191  1.2536  1.2536  1.4987  1.4987  1.7505  1.7505
  2.1217  2.1217  1.8241  1.8241  2.7398  2.7398  2.6062  2.6062  2.5846  2.3700
  2.3700  2.4324  2.3009  2.2374  2.1607  1.4030  1.2998

  free energy =  -0.665888863051E+02  energy without entropy=  -0.666007218612E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1620: real time    0.1620
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.5147: real time    0.5148
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.7604: real time    0.7605

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1236778E-04  (-0.1087488E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6165230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6530
  1.1585  1.1585  3.0370  0.3078  0.7128  0.7128  0.4613  1.0496  1.0496  0.6305
  0.7569  0.7569  0.8954  0.8954  1.1269  1.1269  1.4624  1.4624  1.3508  1.3508
  1.8152  1.8152  2.2647  2.2647  2.7722  2.7722  1.9039  1.9039  2.5794  2.5794
  2.5096  2.5096  2.4724  2.2805  2.2805  2.1870  2.1870  2.2543

  free energy =  -0.665888986729E+02  energy without entropy=  -0.666007367905E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.4860: real time    0.4861
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0287: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time    0.7303: real time    0.7305

 eigenvalue-minimisations  :   124
 total energy-change (2. order) :-0.5609787E-05  (-0.6674955E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6165238 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6462
  1.2058  1.2058  3.1082  0.3770  0.4552  0.4552  0.8989  0.8989  0.6867  0.7579
  0.7579  0.8796  0.8796  0.9036  0.9036  1.1548  1.1548  1.3874  1.3874  3.0095
  1.5295  1.5295  1.9371  1.9371  2.1859  2.1859  1.8986  1.8986  2.6809  2.5951
  2.5951  2.3123  2.3123  2.5037  2.5037  2.4514  2.2686  2.2045  2.2045

  free energy =  -0.665889042826E+02  energy without entropy=  -0.666007414667E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5621: real time    0.5622
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7235: real time    0.7236

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.7650156E-06  (-0.1853325E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6165238 magnetization 

  free energy =  -0.665889050477E+02  energy without entropy=  -0.666007421368E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0526: real time    0.0526
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1625: real time    0.1625
    STRESS:  cpu time    0.4420: real time    0.4421
    FORCOR:  cpu time    0.1702: real time    0.1702
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0297: real time    0.0297
    OFIELD:  cpu time    0.0001: real time    0.0001

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52770

 E6    (eV) :    -0.3635
 E8    (eV) :    -0.1642
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4767.68617  4774.66653 -5631.77983   136.35094    -1.34879     1.44348
  Hartree  4724.21612  4733.79993 -4574.57355    68.43544    -0.61677     0.64338
  E(xc)    -113.49639  -113.63146  -117.71806     0.50473    -0.00357     0.00346
  Local   -9838.77967 -9855.55527  9808.96391  -196.56985     1.90904    -1.99660
  n-local   -17.86959   -19.13382   -20.03664     1.22747    -0.00126    -0.00213
  augment    -2.25546    -2.24775    -2.17639    -0.04352     0.00007    -0.00027
  Kinetic   438.53163   448.18141   527.81468   -15.53848     0.06360    -0.09373
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25871    -0.18904    -0.00133     0.05224    -0.00135     0.00040
  -------------------------------------------------------------------------------------
  Total     -32.84355   -24.72713    -0.12486    -5.58102     0.00097    -0.00202
  in kB     -93.90793   -70.70104    -0.35700   -15.95754     0.00278    -0.00576
  external pressure =      -54.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =    -54.93 kB
  Total+kin.   -93.846     -70.602      -0.354     -15.968       0.014      -0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.11660298 eV

  energy  without entropy=      -67.12844007  energy(sigma->0) =      -67.11956225
  enthalpy is  TOTEN    =       -67.11656801 eV   P V=        0.00003497

 d Force =-0.2529797E-02[-0.334E-02,-0.172E-02]  d Energy =-0.2514039E-02-0.158E-04
 d Force = 0.5102371E+00[ 0.506E+00, 0.514E+00]  d Ewald  = 0.5102345E+00 0.266E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1584


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.116568  see above
  kinetic energy EKIN   =         0.026477
  kin. lattice  EKIN_LAT=         0.000000  (temperature   25.60 K)
  nose potential ES     =         2.956739
  nose kinetic   EPS    =         2.355935
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777416 eV

  maximum distance moved by ions :      0.83E-03

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0370: real time    0.0370
     LOOP+:  cpu time    8.7432: real time    8.7440


--------------------------------------- Iteration    352(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1567
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6761: real time    0.6762
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8961: real time    0.8962

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.3251239E-02  (-0.9417931E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6163345 magnetization 

  free energy =  -0.665856530435E+02  energy without entropy=  -0.665973269638E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6606: real time    0.6607
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.9007: real time    0.9008

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.6894879E-04  (-0.1776624E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6162718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6743
  0.7505  0.7505  1.2045  1.2045  0.3777  1.0445  1.0445  0.6037  0.6952  0.7700
  0.7700  0.7528  0.9699  1.2034  1.2034  3.0476  1.5352  1.5352  2.1418  2.1418
  2.8234  2.6171  2.6171  2.5361  2.5361  1.9749  1.9749  2.2845  2.2845  2.4309
  2.4309  2.2860  2.2860  1.9547  1.7455  1.7455

  free energy =  -0.665857219923E+02  energy without entropy=  -0.665974532972E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1571
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7859: real time    0.7864
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0266: real time    0.0266
    --------------------------------------------
      LOOP:  cpu time    1.0269: real time    1.0274

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.1118255E-04  (-0.1047595E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6162816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6643
  0.7140  0.7140  1.2390  1.2390  0.3447  0.6777  0.6777  1.0794  1.0794  0.6764
  0.7687  0.7687  0.9170  0.9170  1.0622  3.0402  1.3966  1.3966  2.1020  2.1020
  1.7304  1.7304  2.7676  2.5317  2.5317  2.6771  2.6290  2.0649  2.0649  1.9864
  1.9864  2.2958  2.2958  2.3840  2.3840  2.2796  2.3268

  free energy =  -0.665857331748E+02  energy without entropy=  -0.665974635751E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7771: real time    0.7771
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.0191: real time    1.0192

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.2601810E-05  (-0.3967690E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6162772 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6686
  1.2729  1.2729  0.3318  0.8365  0.8365  0.5716  0.7289  0.7289  0.9335  0.9335
  0.7439  0.7439  0.8764  1.0602  1.0602  1.0187  2.8362  2.8362  2.8463  2.2183
  2.2183  2.5646  2.5646  2.6758  2.2678  2.2678  2.5054  2.5054  2.4667  2.3005
  2.3005  1.9983  1.9983  1.4361  1.4361  1.5310  1.8419  1.8419

  free energy =  -0.665857357766E+02  energy without entropy=  -0.665974664894E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5432: real time    0.5432
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.7889: real time    0.7889

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.3320276E-05  (-0.2893428E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6162768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6715
  1.1792  1.1792  0.3211  0.7595  0.7595  3.1019  0.7078  0.7078  0.7192  0.8155
  0.8155  0.8782  0.8782  0.9337  1.1125  1.1125  1.2829  1.2829  1.3593  1.3593
  2.9433  2.2365  2.2365  2.8456  1.6055  1.9475  1.9475  1.8952  1.8952  2.5581
  2.5581  2.6317  2.2906  2.2906  2.5347  2.3130  2.3130  2.4403  2.4403

  free energy =  -0.665857390969E+02  energy without entropy=  -0.665974694310E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1608
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5565: real time    0.5565
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7192: real time    0.7192

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.7759900E-06  (-0.1529796E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6162768 magnetization 

  free energy =  -0.665857398729E+02  energy without entropy=  -0.665974691451E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0551: real time    0.0551
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1646: real time    0.1646
    STRESS:  cpu time    0.4384: real time    0.4384
    FORCOR:  cpu time    0.1687: real time    0.1687
    FORHAR:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0272: real time    0.0272
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52791

 E6    (eV) :    -0.3636
 E8    (eV) :    -0.1643
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4767.60417  4774.26191 -5631.77976   135.72455    -1.40996     1.50567
  Hartree  4724.08732  4733.58883 -4574.70029    68.06930    -0.64518     0.67548
  E(xc)    -113.48580  -113.62219  -117.70807     0.50324    -0.00372     0.00362
  Local   -9838.58019 -9854.96532  9809.11636  -195.58424     1.99526    -2.09052
  n-local   -17.84328   -19.12636   -20.02775     1.22241    -0.00099    -0.00227
  augment    -2.25420    -2.24644    -2.17528    -0.04354     0.00009    -0.00026
  Kinetic   438.36591   448.19832   527.76864   -15.47951     0.06713    -0.09495
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26276    -0.19079    -0.00133     0.05156    -0.00135     0.00045
  -------------------------------------------------------------------------------------
  Total     -32.98648   -24.71969    -0.12512    -5.53622     0.00128    -0.00279
  in kB     -94.31660   -70.67977    -0.35776   -15.82944     0.00365    -0.00797
  external pressure =      -55.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =    -55.07 kB
  Total+kin.   -94.256     -70.603      -0.354     -15.835       0.015      -0.004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.11365096 eV

  energy  without entropy=      -67.12538023  energy(sigma->0) =      -67.11658328
  enthalpy is  TOTEN    =       -67.11361599 eV   P V=        0.00003497

 d Force =-0.2949580E-02[-0.364E-02,-0.226E-02]  d Energy =-0.2952020E-02 0.244E-05
 d Force = 0.4865697E+00[ 0.483E+00, 0.490E+00]  d Ewald  = 0.4865685E+00 0.117E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1640: real time    0.1641


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.113616  see above
  kinetic energy EKIN   =         0.022421
  kin. lattice  EKIN_LAT=         0.000000  (temperature   21.68 K)
  nose potential ES     =         2.971057
  nose kinetic   EPS    =         2.342753
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777385 eV

  maximum distance moved by ions :      0.67E-03

    WAVPRE:  cpu time    0.0364: real time    0.0364
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    6.5057: real time    6.5065


--------------------------------------- Iteration    353(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1601
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6476: real time    0.6476
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8722: real time    0.8722

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.3276260E-02  (-0.7919970E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6161174 magnetization 

  free energy =  -0.665824628368E+02  energy without entropy=  -0.665940007761E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6799: real time    0.6799
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    0.9194: real time    0.9194

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.4671025E-04  (-0.1509615E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6160499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7134
  1.0068  1.0068  0.3654  1.2677  1.2677  0.5198  0.6035  0.6035  0.7572  0.9479
  0.9479  0.8145  0.9431  1.2298  1.2298  1.4265  1.4265  2.9277  2.9277  2.1439
  2.1439  1.8303  1.8303  2.5441  2.5441  2.7076  2.7076  2.1771  2.1771  2.3531
  2.3531  2.3100  2.3100  2.4948  2.4176  2.4176

  free energy =  -0.665825095471E+02  energy without entropy=  -0.665941138295E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7741: real time    0.7742
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0328: real time    0.0328
    --------------------------------------------
      LOOP:  cpu time    1.0249: real time    1.0250

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.1427610E-04  (-0.9215044E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6160616 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6916
  0.3620  0.9322  0.9322  0.6417  0.6417  1.2672  1.2672  0.5232  0.7400  0.9330
  0.9330  0.8129  0.9398  0.9398  1.1759  1.1759  1.4584  1.4584  2.8935  2.8935
  2.1399  2.1399  1.8099  1.8099  2.7231  2.7231  2.5235  2.5235  2.3143  2.3143
  2.4153  2.4153  2.2795  2.2795  2.4147  2.4147  2.4292

  free energy =  -0.665825238232E+02  energy without entropy=  -0.665941272688E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1602: real time    0.1602
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7333: real time    0.7334
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0535: real time    0.0535
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    0.9768: real time    0.9770

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.2697242E-05  (-0.3222776E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6160576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6942
  1.0012  1.0012  0.3994  0.6665  0.6665  0.5355  0.5355  1.2712  1.2712  0.8222
  0.8222  0.7891  0.8673  1.1605  1.1605  1.1244  1.1244  1.4933  1.4933  3.0155
  2.9343  2.9343  2.1230  2.1230  1.8914  1.8914  2.5383  2.5383  2.3910  2.3910
  2.6006  2.6006  2.4715  2.4715  2.2192  2.3034  2.3034  2.4319

  free energy =  -0.665825265204E+02  energy without entropy=  -0.665941296628E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1643: real time    0.1644
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5448: real time    0.5449
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7111: real time    0.7113

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1925769E-06  (-0.1819062E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6160576 magnetization 

  free energy =  -0.665825267130E+02  energy without entropy=  -0.665941300364E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0548: real time    0.0548
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1619: real time    0.1619
    STRESS:  cpu time    0.4419: real time    0.4419
    FORCOR:  cpu time    0.1689: real time    0.1689
    FORHAR:  cpu time    0.0431: real time    0.0431
    MIXING:  cpu time    0.0281: real time    0.0281
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52816

 E6    (eV) :    -0.3638
 E8    (eV) :    -0.1644
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4767.32617  4774.08851 -5631.78004   135.07951    -1.46003     1.55754
  Hartree  4723.91802  4733.44751 -4574.82207    67.69497    -0.66808     0.70321
  E(xc)    -113.47685  -113.61328  -117.69905     0.50168    -0.00385     0.00376
  Local   -9838.16431 -9854.64626  9809.25983  -194.57286     2.06512    -2.17054
  n-local   -17.81892   -19.11848   -20.02020     1.21681    -0.00064    -0.00239
  augment    -2.25302    -2.24545    -2.17425    -0.04356     0.00010    -0.00025
  Kinetic   438.23531   448.19389   527.73009   -15.41492     0.07009    -0.09524
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26667    -0.19340    -0.00134     0.05087    -0.00133     0.00049
  -------------------------------------------------------------------------------------
  Total     -33.11793   -24.70460    -0.12467    -5.48749     0.00139    -0.00341
  in kB     -94.69244   -70.63662    -0.35647   -15.69010     0.00398    -0.00976
  external pressure =      -55.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =    -55.19 kB
  Total+kin.   -94.635     -70.580      -0.353     -15.689       0.014      -0.006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.11068748 eV

  energy  without entropy=      -67.12229080  energy(sigma->0) =      -67.11358831
  enthalpy is  TOTEN    =       -67.11065250 eV   P V=        0.00003497

 d Force =-0.2961281E-02[-0.353E-02,-0.239E-02]  d Energy =-0.2963485E-02 0.220E-05
 d Force = 0.4516628E+00[ 0.448E+00, 0.455E+00]  d Ewald  = 0.4516629E+00-0.115E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.110653  see above
  kinetic energy EKIN   =         0.018539
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.93 K)
  nose potential ES     =         2.985334
  nose kinetic   EPS    =         2.329422
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777357 eV

  maximum distance moved by ions :      0.48E-03

    WAVPRE:  cpu time    0.0363: real time    0.0363
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time    5.6556: real time    5.6560


--------------------------------------- Iteration    354(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1619
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6552: real time    0.6552
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.8804: real time    0.8804

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.2896825E-02  (-0.6530895E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6159272 magnetization 

  free energy =  -0.665796296955E+02  energy without entropy=  -0.665910188461E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1562
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7268: real time    0.7268
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0535: real time    0.0535
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.9660: real time    0.9660

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.3085262E-04  (-0.1263606E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6158564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7132
  3.4415  0.3420  0.3420  1.1729  1.1729  0.6406  0.6406  0.6901  0.8912  0.8912
  1.0246  1.0246  1.0107  1.1956  1.3641  1.5246  1.5246  1.7092  1.7092  2.1093
  2.1093  2.6516  2.6516  1.7792  2.5837  2.5837  2.3904  2.3904  2.5496  2.5082
  2.4451  2.3621  2.0948  2.2202  2.2202

  free energy =  -0.665796605481E+02  energy without entropy=  -0.665911238555E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1546: real time    0.1546
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7388: real time    0.7388
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    0.9768: real time    0.9768

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.7002352E-05  (-0.7296576E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6158695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7111
  3.4999  1.3087  1.3087  0.3684  0.3684  0.6411  0.6411  0.6896  0.9329  0.9329
  0.9668  0.9668  0.9330  1.1191  1.2193  1.4114  1.4114  1.7108  1.7108  2.6162
  2.6162  1.7622  1.7622  2.1058  2.1058  2.3949  2.3949  2.6498  2.5236  2.5236
  2.5445  2.3730  2.3730  2.4199  2.2123  2.0829

  free energy =  -0.665796675505E+02  energy without entropy=  -0.665911314699E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1553: real time    0.1553
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6588: real time    0.6588
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0530: real time    0.0530
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.8954: real time    0.8954

 eigenvalue-minimisations  :   190
 total energy-change (2. order) :-0.3622687E-05  (-0.2679766E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6158662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6966
  3.5105  1.2482  1.2482  0.4415  0.4415  0.7002  0.7002  0.6484  0.6834  0.8687
  0.8687  1.0099  1.0099  0.9609  1.2895  1.2895  1.4462  1.8282  1.8282  1.6787
  1.6787  1.7755  1.7755  2.5907  2.5907  2.4961  2.4961  2.6419  2.0953  2.0953
  2.3739  2.3739  2.2489  2.5090  2.4966  2.4184  2.4184

  free energy =  -0.665796711732E+02  energy without entropy=  -0.665911340562E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1564: real time    0.1564
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5205: real time    0.5206
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0524: real time    0.0524
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.7586: real time    0.7587

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.3984541E-05  (-0.2573952E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6158662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7149
  3.6172  0.3140  1.2930  1.2930  0.6091  0.6091  0.5775  0.9789  0.9789  0.6824
  0.9734  0.9734  0.9732  0.9732  0.9485  1.0181  1.4773  1.4773  2.5939  2.5939
  1.7230  1.7230  1.7441  1.7441  1.9104  2.1127  2.1127  2.6484  2.6484  2.5640
  2.5640  2.3993  2.3993  2.2427  2.3640  2.3640  2.4998  2.4460

  free energy =  -0.665796751577E+02  energy without entropy=  -0.665911376562E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1618
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.4999: real time    0.5001
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0531: real time    0.0531
    MIXING:  cpu time    0.0295: real time    0.0295
    --------------------------------------------
      LOOP:  cpu time    0.7463: real time    0.7465

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.3286031E-05  (-0.1576632E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6158665 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7206
  3.6662  0.2996  1.2385  1.2385  0.6003  0.6003  0.5632  1.0630  1.0630  0.6811
  0.8713  0.8713  0.8859  0.8859  1.0368  1.1463  1.3650  1.5507  1.5507  1.7154
  1.7154  2.6049  2.6049  1.8086  1.8086  1.9636  1.9636  2.6675  2.6675  2.6647
  2.6647  2.1641  2.4172  2.4172  2.4069  2.4069  2.3377  2.4419  2.4859

  free energy =  -0.665796784437E+02  energy without entropy=  -0.665911402661E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5115: real time    0.5116
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6718: real time    0.6719

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.7481412E-06  (-0.4979042E-08)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6158665 magnetization 

  free energy =  -0.665796791919E+02  energy without entropy=  -0.665911411385E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0517: real time    0.0517
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1617: real time    0.1617
    STRESS:  cpu time    0.4386: real time    0.4387
    FORCOR:  cpu time    0.2093: real time    0.2095
    FORHAR:  cpu time    0.0430: real time    0.0431
    MIXING:  cpu time    0.0273: real time    0.0273
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52844

 E6    (eV) :    -0.3640
 E8    (eV) :    -0.1645
 % E8        : 31.13
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4766.86299  4774.14599 -5631.78057   134.42807    -1.49954     1.59910
  Hartree  4723.71511  4733.37541 -4574.93500    67.32220    -0.68564     0.72647
  E(xc)    -113.46966  -113.60489  -117.69119     0.50008    -0.00394     0.00386
  Local   -9837.54998 -9854.59814  9809.39019  -193.55807     2.11934    -2.23647
  n-local   -17.79690   -19.11040   -20.01388     1.21085    -0.00020    -0.00249
  augment    -2.25194    -2.24478    -2.17335    -0.04359     0.00012    -0.00024
  Kinetic   438.14101   448.16887   527.69932   -15.34627     0.07245    -0.09464
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.27037    -0.19672    -0.00134     0.05022    -0.00129     0.00053
  -------------------------------------------------------------------------------------
  Total     -33.23740   -24.68230    -0.12346    -5.43652     0.00130    -0.00387
  in kB     -95.03404   -70.57286    -0.35301   -15.54436     0.00371    -0.01107
  external pressure =      -55.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =    -55.29 kB
  Total+kin.   -94.980     -70.534      -0.350     -15.535       0.013      -0.007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.10811493 eV

  energy  without entropy=      -67.11957688  energy(sigma->0) =      -67.11098042
  enthalpy is  TOTEN    =       -67.10807996 eV   P V=        0.00003497

 d Force =-0.2576203E-02[-0.304E-02,-0.211E-02]  d Energy =-0.2572542E-02-0.366E-05
 d Force = 0.4062355E+00[ 0.403E+00, 0.409E+00]  d Ewald  = 0.4062359E+00-0.483E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1617


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.108080  see above
  kinetic energy EKIN   =         0.015209
  kin. lattice  EKIN_LAT=         0.000000  (temperature   14.71 K)
  nose potential ES     =         2.999571
  nose kinetic   EPS    =         2.315961
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777340 eV

  maximum distance moved by ions :      0.44E-03

    WAVPRE:  cpu time    0.0359: real time    0.0360
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0389: real time    0.0389
     LOOP+:  cpu time    7.0829: real time    7.0841


--------------------------------------- Iteration    355(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1659: real time    0.1660
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6595: real time    0.6595
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8879: real time    0.8880

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.2173807E-02  (-0.5387685E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6157638 magnetization 

  free energy =  -0.665775046365E+02  energy without entropy=  -0.665887327311E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1603
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7862: real time    0.7863
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    1.0286: real time    1.0286

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.2327095E-04  (-0.1039239E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6156976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7406
  3.9815  0.4488  0.4488  0.4858  1.5117  1.5117  1.0533  1.0533  0.8810  0.8810
  0.7182  0.7182  0.9762  1.0440  1.0440  2.9815  2.9317  1.3655  1.3655  1.5421
  1.5421  1.8626  1.8626  2.3875  2.3875  2.0424  2.0424  2.4881  2.4881  2.2377
  2.2377  2.5502  2.4962  2.4045  2.4045  2.2820

  free energy =  -0.665775279074E+02  energy without entropy=  -0.665888361645E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1742: real time    0.1742
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7613: real time    0.7613
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    1.0181: real time    1.0182

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.8805047E-05  (-0.6189137E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6157116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7266
  4.0522  0.6280  0.6280  0.4702  0.4702  1.4930  1.4930  1.0757  1.0757  0.6516
  0.6788  0.9076  0.9076  1.0056  1.0056  0.9893  2.9935  2.9192  1.3102  1.5357
  1.5583  1.5583  1.8887  1.8887  2.3857  2.3857  2.4922  2.4922  2.5818  2.5818
  2.4591  2.4591  2.2756  2.2326  2.2326  2.0595  2.0595

  free energy =  -0.665775367125E+02  energy without entropy=  -0.665888450533E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6306: real time    0.6309
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7922: real time    0.7925

 eigenvalue-minimisations  :   170
 total energy-change (2. order) :-0.5007405E-06  (-0.2062782E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6157116 magnetization 

  free energy =  -0.665775372132E+02  energy without entropy=  -0.665888454214E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0540: real time    0.0540
    FORLOC:  cpu time    0.0131: real time    0.0131
    FORNL :  cpu time    0.1701: real time    0.1701
    STRESS:  cpu time    0.4366: real time    0.4366
    FORCOR:  cpu time    0.1667: real time    0.1667
    FORHAR:  cpu time    0.0418: real time    0.0418
    MIXING:  cpu time    0.0267: real time    0.0267
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52872

 E6    (eV) :    -0.3642
 E8    (eV) :    -0.1646
 % E8        : 31.13
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4766.23141  4774.42718 -5631.78124   133.78070    -1.52899     1.63035
  Hartree  4723.48433  4733.37196 -4575.03467    66.95966    -0.69818     0.74528
  E(xc)    -113.46440  -113.59724  -117.68470     0.49844    -0.00401     0.00395
  Local   -9836.75785 -9854.81550  9809.50262  -192.55913     2.15879    -2.28832
  n-local   -17.77792   -19.10237   -20.00881     1.20463     0.00031    -0.00256
  augment    -2.25098    -2.24444    -2.17258    -0.04362     0.00013    -0.00022
  Kinetic   438.08487   448.12428   527.67579   -15.27443     0.07426    -0.09328
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.27376    -0.20058    -0.00134     0.04963    -0.00123     0.00057
  -------------------------------------------------------------------------------------
  Total     -33.34194   -24.65436    -0.12258    -5.38411     0.00106    -0.00422
  in kB     -95.33296   -70.49299    -0.35048   -15.39452     0.00304    -0.01208
  external pressure =      -55.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =    -55.37 kB
  Total+kin.   -95.283     -70.466      -0.347     -15.379       0.010      -0.008


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.10626034 eV

  energy  without entropy=      -67.11756855  energy(sigma->0) =      -67.10908740
  enthalpy is  TOTEN    =       -67.10622537 eV   P V=        0.00003497

 d Force =-0.1857619E-02[-0.224E-02,-0.148E-02]  d Energy =-0.1854590E-02-0.303E-05
 d Force = 0.3510518E+00[ 0.348E+00, 0.354E+00]  d Ewald  = 0.3510523E+00-0.530E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1570


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.106225  see above
  kinetic energy EKIN   =         0.012726
  kin. lattice  EKIN_LAT=         0.000000  (temperature   12.31 K)
  nose potential ES     =         3.013766
  nose kinetic   EPS    =         2.302403
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777330 eV

  maximum distance moved by ions :      0.39E-03

    WAVPRE:  cpu time    0.0353: real time    0.0353
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0365: real time    0.0365
     LOOP+:  cpu time    4.8722: real time    4.8727


--------------------------------------- Iteration    356(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6593: real time    0.6593
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0534: real time    0.0534
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.8791: real time    0.8791

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.1209151E-02  (-0.4588035E-02)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6156296 magnetization 

  free energy =  -0.665763275612E+02  energy without entropy=  -0.665873866838E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1598
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.7143: real time    0.7143
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0528: real time    0.0528
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.9584: real time    0.9584

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.1759808E-04  (-0.8729985E-04)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6155774 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7107
  4.3682  3.0625  1.7827  1.7827  2.8799  2.3561  2.3561  2.6163  2.4996  2.4996
  2.5337  2.4726  2.4726  2.3570  2.3210  2.2519  2.0394  2.0394  1.8618  1.8618
  0.6339  0.6339  1.1639  1.1639  1.6716  1.6716  0.4793  0.4793  0.6925  0.6925
  0.6398  0.6919  0.9319  0.9319  1.5197  0.9772  0.9772  1.2716  1.0777

  free energy =  -0.665763451593E+02  energy without entropy=  -0.665874873435E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1565: real time    0.1565
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7505: real time    0.7505
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0517: real time    0.0517
    MIXING:  cpu time    0.0273: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    0.9880: real time    0.9880

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.7336828E-05  (-0.5534361E-05)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6155876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7033
  4.2012  0.6657  0.6657  0.4598  0.4598  1.8416  1.8416  0.6625  0.6625  0.7097
  0.7691  1.2279  1.2279  1.0397  1.0397  1.0720  1.3382  1.3382  2.7630  2.7630
  2.2830  2.2830  2.6810  2.1324  2.1324  2.5038  2.5038  2.4619  2.3559  2.3559
  2.2362  1.5481  1.7297  1.7297  1.9285

  free energy =  -0.665763524961E+02  energy without entropy=  -0.665874948775E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1557: real time    0.1557
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6741: real time    0.6741
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.8318: real time    0.8318

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.3790487E-06  (-0.2076830E-06)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6155876 magnetization 

  free energy =  -0.665763528751E+02  energy without entropy=  -0.665874955637E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0526: real time    0.0526
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1629: real time    0.1629
    STRESS:  cpu time    0.4422: real time    0.4422
    FORCOR:  cpu time    0.1680: real time    0.1680
    FORHAR:  cpu time    0.0420: real time    0.0420
    MIXING:  cpu time    0.0243: real time    0.0243
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52901

 E6    (eV) :    -0.3644
 E8    (eV) :    -0.1647
 % E8        : 31.13
    FORVDW:  cpu time    0.0055: real time    0.0055

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4765.45370  4774.91875 -5631.78196   133.14573    -1.54886     1.65135
  Hartree  4723.23320  4733.43546 -4575.11866    66.61429    -0.70597     0.75963
  E(xc)    -113.46116  -113.59051  -117.67971     0.49681    -0.00406     0.00401
  Local   -9835.81606 -9855.28622  9809.59510  -191.59168     2.18420    -2.32610
  n-local   -17.76235   -19.09475   -20.00503     1.19832     0.00088    -0.00260
  augment    -2.25012    -2.24440    -2.17197    -0.04367     0.00014    -0.00020
  Kinetic   438.06618   448.06211   527.65981   -15.20025     0.07553    -0.09118
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.27676    -0.20477    -0.00134     0.04914    -0.00117     0.00060
  -------------------------------------------------------------------------------------
  Total     -33.43102   -24.62199    -0.12141    -5.33131     0.00069    -0.00448
  in kB     -95.58765   -70.40045    -0.34713   -15.24356     0.00197    -0.01282
  external pressure =      -55.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -55.42 kB
  Total+kin.   -95.543     -70.380      -0.344     -15.223       0.008      -0.009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.10536207 eV

  energy  without entropy=      -67.11650476  energy(sigma->0) =      -67.10814775
  enthalpy is  TOTEN    =       -67.10532710 eV   P V=        0.00003497

 d Force =-0.9010858E-03[-0.122E-02,-0.580E-03]  d Energy =-0.8982718E-03-0.281E-05
 d Force = 0.2868677E+00[ 0.285E+00, 0.289E+00]  d Ewald  = 0.2868680E+00-0.242E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.105327  see above
  kinetic energy EKIN   =         0.011285
  kin. lattice  EKIN_LAT=         0.000000  (temperature   10.91 K)
  nose potential ES     =         3.027920
  nose kinetic   EPS    =         2.288795
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777328 eV

  maximum distance moved by ions :      0.33E-03

    WAVPRE:  cpu time    0.0363: real time    0.0363
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0370: real time    0.0370
     LOOP+:  cpu time    4.8010: real time    4.8010


--------------------------------------- Iteration    357(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6300: real time    0.6300
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0719: real time    0.0720
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    0.8722: real time    0.8723

 eigenvalue-minimisations  :   182
 total energy-change (2. order) : 0.1200228E-03  (-0.4187946E-02)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6155344 magnetization 

  free energy =  -0.665762324733E+02  energy without entropy=  -0.665871175194E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1600: real time    0.1600
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7026: real time    0.7026
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0303: real time    0.0303
    --------------------------------------------
      LOOP:  cpu time    0.9495: real time    0.9495

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.1867219E-04  (-0.7972980E-04)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6154960 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6893
  4.4422  1.3960  1.3960  0.3183  0.3183  0.5694  0.5694  0.7237  0.7237  1.1781
  1.1781  0.7663  0.8617  0.9808  0.9808  1.1139  1.2804  1.2804  1.7280  1.7280
  2.2911  2.2911  2.8332  2.7121  2.7121  2.5279  2.5279  2.5811  2.4448  2.3259
  2.3259  2.1708  2.1708  1.9855  1.7402  1.7402  1.5898

  free energy =  -0.665762511455E+02  energy without entropy=  -0.665872185349E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1669: real time    0.1673
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7224: real time    0.7224
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.9735: real time    0.9738

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.8054114E-05  (-0.5106418E-05)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6154999 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6794
  4.4530  1.4235  1.4235  0.3123  0.3123  0.6779  0.6779  0.6455  0.6455  1.1951
  1.1951  0.8048  0.8048  0.8049  0.9871  0.9871  1.0286  1.3229  1.3229  2.7785
  2.7312  2.7312  2.3405  2.3405  1.7190  1.7190  1.5048  2.5445  2.5445  2.5702
  2.4498  2.3118  2.3118  2.1652  2.1652  2.0288  1.9182  1.9182

  free energy =  -0.665762591996E+02  energy without entropy=  -0.665872281420E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1612
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6965: real time    0.6972
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8596: real time    0.8603

 eigenvalue-minimisations  :   196
 total energy-change (2. order) :-0.9499217E-06  (-0.1910893E-06)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6154999 magnetization 

  free energy =  -0.665762601495E+02  energy without entropy=  -0.665872297173E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0533: real time    0.0533
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1666: real time    0.1666
    STRESS:  cpu time    0.4351: real time    0.4351
    FORCOR:  cpu time    0.1672: real time    0.1672
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0281: real time    0.0281
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52928

 E6    (eV) :    -0.3645
 E8    (eV) :    -0.1647
 % E8        : 31.13
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4764.55658  4775.60191 -5631.78266   132.52906    -1.55955     1.66222
  Hartree  4722.97087  4733.55977 -4575.18367    66.29199    -0.70931     0.76958
  E(xc)    -113.46001  -113.58487  -117.67632     0.49518    -0.00408     0.00404
  Local   -9834.75840 -9855.98778  9809.66387  -190.66820     2.19635    -2.34996
  n-local   -17.75044   -19.08802   -20.00250     1.19199     0.00149    -0.00261
  augment    -2.24940    -2.24464    -2.17153    -0.04371     0.00015    -0.00017
  Kinetic   438.08310   447.98598   527.65081   -15.12388     0.07629    -0.08845
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.27929    -0.20905    -0.00134     0.04878    -0.00110     0.00063
  -------------------------------------------------------------------------------------
  Total     -33.50464   -24.58435    -0.12099    -5.27878     0.00024    -0.00471
  in kB     -95.79815   -70.29282    -0.34593   -15.09336     0.00070    -0.01347
  external pressure =      -55.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -55.46 kB
  Total+kin.   -95.758     -70.273      -0.342     -15.071       0.004      -0.009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.10554049 eV

  energy  without entropy=      -67.11651006  energy(sigma->0) =      -67.10828289
  enthalpy is  TOTEN    =       -67.10550552 eV   P V=        0.00003497

 d Force = 0.1768726E-03[-0.118E-03, 0.472E-03]  d Energy = 0.1784214E-03-0.155E-05
 d Force = 0.2146604E+00[ 0.213E+00, 0.217E+00]  d Ewald  = 0.2146603E+00 0.135E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1564: real time    0.1564


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.105506  see above
  kinetic energy EKIN   =         0.010956
  kin. lattice  EKIN_LAT=         0.000000  (temperature   10.60 K)
  nose potential ES     =         3.042031
  nose kinetic   EPS    =         2.275186
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777332 eV

  maximum distance moved by ions :      0.37E-03

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0369: real time    0.0369
     LOOP+:  cpu time    4.7960: real time    4.7972


--------------------------------------- Iteration    358(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1600: real time    0.1600
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6059: real time    0.6059
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8271: real time    0.8271

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.9726952E-03  (-0.4201958E-02)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6154780 magnetization 

  free energy =  -0.665772318948E+02  energy without entropy=  -0.665879396949E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1644: real time    0.1644
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7319: real time    0.7322
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0285: real time    0.0285
    --------------------------------------------
      LOOP:  cpu time    0.9816: real time    0.9818

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.3099681E-04  (-0.8015452E-04)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6154525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6940
  4.2182  3.1063  0.2597  0.7537  0.7537  0.3707  0.7206  0.7206  0.6402  0.6402
  1.7736  1.7736  1.9675  1.9675  2.6583  2.5980  2.5980  2.5027  2.3841  2.3841
  2.1809  2.1809  2.2972  2.2414  1.9930  1.9321  1.4809  1.4809  1.0320  1.0320
  1.5240  1.5240  1.0449  1.1655  1.3906

  free energy =  -0.665772628916E+02  energy without entropy=  -0.665880537855E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1582: real time    0.1582
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7056: real time    0.7057
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0254: real time    0.0254
    --------------------------------------------
      LOOP:  cpu time    0.9462: real time    0.9463

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.1126496E-04  (-0.4826393E-05)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6154510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6958
  4.7857  3.2169  0.2569  0.4934  0.4934  0.7844  0.7844  0.6259  0.6259  0.7947
  0.7947  1.9309  1.9309  1.0035  1.0035  1.9125  1.9125  2.6253  2.6253  2.6052
  2.1882  2.1882  2.4783  2.3843  2.3843  2.2186  2.2186  1.4304  1.4304  2.0214
  1.9132  1.1187  1.3073  1.3433  1.5089  1.7087

  free energy =  -0.665772741566E+02  energy without entropy=  -0.665880637573E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1630: real time    0.1631
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6637: real time    0.6637
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.8288: real time    0.8288

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.4908156E-06  (-0.2152601E-06)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6154510 magnetization 

  free energy =  -0.665772746474E+02  energy without entropy=  -0.665880639026E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0521: real time    0.0521
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1627: real time    0.1627
    STRESS:  cpu time    0.4377: real time    0.4377
    FORCOR:  cpu time    0.1668: real time    0.1668
    FORHAR:  cpu time    0.0431: real time    0.0431
    MIXING:  cpu time    0.0259: real time    0.0259
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52952

 E6    (eV) :    -0.3647
 E8    (eV) :    -0.1648
 % E8        : 31.13
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4763.57048  4776.45305 -5631.78328   131.93447    -1.56135     1.66315
  Hartree  4722.70541  4733.74008 -4575.22702    65.99815    -0.70850     0.77517
  E(xc)    -113.46105  -113.58054  -117.67471     0.49355    -0.00407     0.00405
  Local   -9833.62025 -9856.89543  9809.70607  -189.79943     2.19589    -2.36008
  n-local   -17.74243   -19.08252   -20.00114     1.18583     0.00212    -0.00258
  augment    -2.24882    -2.24515    -2.17127    -0.04376     0.00016    -0.00014
  Kinetic   438.13357   447.89949   527.64817   -15.04581     0.07656    -0.08517
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.28126    -0.21319    -0.00134     0.04859    -0.00102     0.00066
  -------------------------------------------------------------------------------------
  Total     -33.56198   -24.54187    -0.12217    -5.22841    -0.00021    -0.00494
  in kB     -95.96211   -70.17136    -0.34931   -14.94932    -0.00061    -0.01412
  external pressure =      -55.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -55.47 kB
  Total+kin.   -95.926     -70.146      -0.346     -14.929       0.001      -0.009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.10679856 eV

  energy  without entropy=      -67.11758782  energy(sigma->0) =      -67.10949588
  enthalpy is  TOTEN    =       -67.10676359 eV   P V=        0.00003497

 d Force = 0.1251857E-02[ 0.954E-03, 0.155E-02]  d Energy = 0.1258069E-02-0.621E-05
 d Force = 0.1355685E+00[ 0.134E+00, 0.137E+00]  d Ewald  = 0.1355682E+00 0.333E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1633: real time    0.1633


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.106764  see above
  kinetic energy EKIN   =         0.011687
  kin. lattice  EKIN_LAT=         0.000000  (temperature   11.30 K)
  nose potential ES     =         3.056100
  nose kinetic   EPS    =         2.261628
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777349 eV

  maximum distance moved by ions :      0.54E-03

    WAVPRE:  cpu time    0.0369: real time    0.0369
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0377: real time    0.0377
     LOOP+:  cpu time    4.7299: real time    4.7396


--------------------------------------- Iteration    359(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1608
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6144: real time    0.6144
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0515: real time    0.0515
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8350: real time    0.8350

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1950170E-02  (-0.4606683E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6154597 magnetization 

  free energy =  -0.665792243266E+02  energy without entropy=  -0.665897528197E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1702: real time    0.1702
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7337: real time    0.7337
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0526: real time    0.0526
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.9861: real time    0.9861

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.4417413E-04  (-0.8586221E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6154483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6747
  4.9585  3.2951  0.2092  0.8565  0.8565  1.9211  1.9211  0.5234  0.5234  0.7442
  0.7442  0.6274  0.6274  0.7478  0.7478  0.9783  0.9783  1.9806  1.9806  2.3041
  2.3041  2.5903  2.5903  2.5948  2.4519  2.4519  2.4425  2.2789  2.0822  2.0822
  2.0143  1.6568  1.6568  1.5271  1.5271  1.1779  1.4034  1.2816

  free energy =  -0.665792685007E+02  energy without entropy=  -0.665898738803E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1666: real time    0.1666
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7516: real time    0.7518
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    1.0043: real time    1.0045

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.5402239E-05  (-0.4974780E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6154424 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6715
  4.9566  3.3733  2.0943  2.0943  0.3086  0.3086  0.5337  0.5337  0.7153  0.7153
  0.6349  0.6349  0.6616  0.7674  0.7674  0.7825  0.9658  0.9658  2.0254  2.0254
  2.6815  2.6815  1.1741  1.3271  1.5472  1.5472  1.6251  1.6251  2.1078  2.1078
  2.5990  2.4511  2.4511  2.4457  2.4457  1.9425  2.1686  2.1686  2.2287

  free energy =  -0.665792739030E+02  energy without entropy=  -0.665898790262E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1721: real time    0.1721
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5940: real time    0.5940
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.8507: real time    0.8507

 eigenvalue-minimisations  :   164
 total energy-change (2. order) :-0.2321681E-05  (-0.1519577E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6154427 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6488
  3.6270  0.5830  0.5830  0.1911  2.9844  0.5931  0.5931  0.6452  0.6452  1.9502
  1.9502  0.6873  0.8842  0.8842  0.8262  1.0380  1.0380  2.5706  2.5706  2.1660
  2.1660  1.5514  1.5514  1.6446  1.6446  1.5543  2.6513  2.5584  2.3704  2.3704
  2.3960  2.1169  2.1169  1.9079  2.0957

  free energy =  -0.665792762246E+02  energy without entropy=  -0.665898805927E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1619
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5261: real time    0.5261
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0526: real time    0.0526
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.7676: real time    0.7676

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1445295E-05  (-0.1524099E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6154431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6625
  3.6084  3.3439  0.1887  0.6206  0.6206  0.6369  0.6369  1.8751  1.8751  2.6886
  2.5438  2.5438  2.5614  2.5279  2.3383  2.3383  2.2065  2.2065  2.0916  2.0916
  0.6764  0.6764  0.6119  0.9486  0.9486  0.8519  1.6550  1.6550  1.0599  1.0599
  1.5917  1.5917  1.5151  1.5151  1.9199  2.0265

  free energy =  -0.665792776699E+02  energy without entropy=  -0.665898830510E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5184: real time    0.5184
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0535: real time    0.0535
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    0.7594: real time    0.7594

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1668994E-05  (-0.1512474E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6154430 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6611
  3.6919  3.4277  0.2280  0.6686  0.6686  0.4008  0.4008  0.6752  0.6752  1.7020
  1.7020  0.7546  0.7546  0.9435  0.9435  1.0272  1.0272  2.6094  2.6094  2.1629
  2.1629  1.2626  1.5618  1.5618  1.6719  1.6719  2.6799  2.5665  2.5665  2.1851
  2.1851  2.3373  2.3318  2.1707  1.6537  1.8334  1.9841

  free energy =  -0.665792793389E+02  energy without entropy=  -0.665898849521E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1570
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.5293: real time    0.5293
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6883: real time    0.6883

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1897597E-06  (-0.6013321E-08)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6154430 magnetization 

  free energy =  -0.665792795287E+02  energy without entropy=  -0.665898846208E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0532: real time    0.0532
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1670: real time    0.1670
    STRESS:  cpu time    0.4430: real time    0.4430
    FORCOR:  cpu time    0.1670: real time    0.1670
    FORHAR:  cpu time    0.0419: real time    0.0419
    MIXING:  cpu time    0.0269: real time    0.0269
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52973

 E6    (eV) :    -0.3648
 E8    (eV) :    -0.1649
 % E8        : 31.13
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4762.52838  4777.44463 -5631.78379   131.36415    -1.55450     1.65439
  Hartree  4722.44807  4733.97247 -4575.24752    65.74286    -0.70370     0.77642
  E(xc)    -113.46411  -113.57757  -117.67482     0.49191    -0.00405     0.00403
  Local   -9832.44265 -9857.98211  9809.72128  -189.00027     2.18324    -2.35664
  n-local   -17.73857   -19.07871   -20.00117     1.18012     0.00274    -0.00252
  augment    -2.24840    -2.24591    -2.17121    -0.04378     0.00017    -0.00011
  Kinetic   438.21604   447.80711   527.65359   -14.96767     0.07639    -0.08138
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.28263    -0.21698    -0.00134     0.04858    -0.00094     0.00069
  -------------------------------------------------------------------------------------
  Total     -33.60150   -24.49472    -0.12263    -5.18409    -0.00066    -0.00512
  in kB     -96.07511   -70.03653    -0.35064   -14.82262    -0.00188    -0.01465
  external pressure =      -55.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -55.46 kB
  Total+kin.   -96.043     -70.001      -0.347     -14.807      -0.002      -0.010


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.10900850 eV

  energy  without entropy=      -67.11961359  energy(sigma->0) =      -67.11165978
  enthalpy is  TOTEN    =       -67.10897353 eV   P V=        0.00003497

 d Force = 0.2207866E-02[ 0.188E-02, 0.254E-02]  d Energy = 0.2209939E-02-0.207E-05
 d Force = 0.5103935E-01[ 0.494E-01, 0.527E-01]  d Ewald  = 0.5103941E-01-0.615E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.108974  see above
  kinetic energy EKIN   =         0.013315
  kin. lattice  EKIN_LAT=         0.000000  (temperature   12.88 K)
  nose potential ES     =         3.070128
  nose kinetic   EPS    =         2.248165
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777366 eV

  maximum distance moved by ions :      0.71E-03

    WAVPRE:  cpu time    0.0365: real time    0.0365
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    7.0431: real time    7.0433


--------------------------------------- Iteration    360(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1600: real time    0.1600
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6134: real time    0.6134
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0526: real time    0.0526
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.8347: real time    0.8347

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2717946E-02  (-0.5329841E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6154834 magnetization 

  free energy =  -0.665819972846E+02  energy without entropy=  -0.665923491336E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1598
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7051: real time    0.7052
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0541: real time    0.0542
    MIXING:  cpu time    0.0333: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time    0.9542: real time    0.9545

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.6089609E-04  (-0.9516528E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6154882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6502
  3.7232  3.4670  2.7602  2.3631  2.3631  2.5726  2.5726  2.4472  2.4472  1.7498
  1.7498  2.3576  2.3576  2.2075  2.2075  2.0937  2.0937  0.5850  0.5850  0.3297
  0.3297  0.6896  0.6896  0.5129  1.8595  1.6171  1.6171  1.6570  1.6570  1.5955
  1.5955  0.7036  0.7036  0.9262  0.9262  1.0557  1.0557  1.0672  1.0672

  free energy =  -0.665820581807E+02  energy without entropy=  -0.665924760859E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6954: real time    0.6955
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0526: real time    0.0526
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.9388: real time    0.9388

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.6421727E-05  (-0.5031134E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6154803 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6525
  4.1009  3.1965  0.2599  0.4975  0.4975  2.0450  2.0450  0.4661  0.9060  0.9060
  0.6542  0.8656  0.8656  0.9879  0.9879  1.3312  1.3312  1.0428  1.0428  1.8217
  1.8217  2.5409  2.5409  2.3552  2.3552  2.4838  2.4838  2.2884  2.1610  2.1610
  2.0815  1.9709  1.5554  1.5554  1.6324

  free energy =  -0.665820646025E+02  energy without entropy=  -0.665924828141E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1605
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6797: real time    0.6797
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.8422: real time    0.8422

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.1512763E-07  (-0.2271957E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6154803 magnetization 

  free energy =  -0.665820646176E+02  energy without entropy=  -0.665924840483E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0528: real time    0.0528
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1652: real time    0.1652
    STRESS:  cpu time    0.5241: real time    0.5244
    FORCOR:  cpu time    0.1685: real time    0.1685
    FORHAR:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0244: real time    0.0244
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52989

 E6    (eV) :    -0.3650
 E8    (eV) :    -0.1649
 % E8        : 31.13
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.46445  4778.54616 -5631.78421   130.81949    -1.53918     1.63629
  Hartree  4722.20455  4734.24842 -4575.24274    65.52715    -0.69521     0.77343
  E(xc)    -113.46923  -113.57617  -117.67681     0.49029    -0.00401     0.00400
  Local   -9831.26094 -9859.21277  9809.70653  -188.27389     2.15896    -2.33999
  n-local   -17.73914   -19.07689   -20.00263     1.17498     0.00335    -0.00241
  augment    -2.24815    -2.24692    -2.17136    -0.04377     0.00017    -0.00009
  Kinetic   438.32724   447.71269   527.66570   -14.88869     0.07577    -0.07727
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.28333    -0.22020    -0.00134     0.04877    -0.00086     0.00071
  -------------------------------------------------------------------------------------
  Total     -33.62220   -24.44333    -0.12449    -5.14567    -0.00100    -0.00533
  in kB     -96.13427   -69.88959    -0.35596   -14.71275    -0.00287    -0.01525
  external pressure =      -55.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =    -55.43 kB
  Total+kin.   -96.105     -69.839      -0.353     -14.703      -0.004      -0.010


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.11195136 eV

  energy  without entropy=      -67.12237079  energy(sigma->0) =      -67.11455621
  enthalpy is  TOTEN    =       -67.11191638 eV   P V=        0.00003497

 d Force = 0.2943419E-02[ 0.256E-02, 0.333E-02]  d Energy = 0.2942854E-02 0.565E-06
 d Force =-0.3719557E-01[-0.388E-01,-0.356E-01]  d Ewald  =-0.3719502E-01-0.556E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1566: real time    0.1566


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.111916  see above
  kinetic energy EKIN   =         0.015586
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.07 K)
  nose potential ES     =         3.084113
  nose kinetic   EPS    =         2.234833
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777384 eV

  maximum distance moved by ions :      0.86E-03


 mean value of Nose-termostat <S>:     4.891 mean value of <T> :    15.299
 mean temperature <T/S>/<1/S>  :    15.347

    WAVPRE:  cpu time    0.0347: real time    0.0347
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0378: real time    0.0378
     LOOP+:  cpu time    4.7963: real time    4.7969


--------------------------------------- Iteration    361(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1598
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6425: real time    0.6425
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8655: real time    0.8655

 eigenvalue-minimisations  :   182
 total energy-change (2. order) :-0.3198237E-02  (-0.6272155E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6155457 magnetization 

  free energy =  -0.665852628395E+02  energy without entropy=  -0.665954426562E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1499: real time    0.1499
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7395: real time    0.7395
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0578: real time    0.0578
    MIXING:  cpu time    0.0300: real time    0.0300
    --------------------------------------------
      LOOP:  cpu time    0.9792: real time    0.9792

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.7232615E-04  (-0.1083681E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6155655 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6413
  3.9342  3.3823  2.8573  1.3084  1.3084  0.2929  0.6162  0.6162  1.9813  1.9813
  0.4680  0.6030  0.6030  0.6798  0.8821  0.8821  0.9622  0.9622  1.3590  1.3590
  2.4074  2.4074  2.5246  2.4072  2.4072  2.2439  2.2439  1.9480  1.9480  2.0255
  2.0255  1.2112  1.2598  1.7914  1.7914  1.5239  1.5239

  free energy =  -0.665853351657E+02  energy without entropy=  -0.665955682852E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1531: real time    0.1531
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7520: real time    0.7521
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.9901: real time    0.9902

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.6847905E-05  (-0.5632872E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6155586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6318
  3.9154  3.3584  2.8838  0.6090  0.6090  0.3849  0.3849  1.2992  1.2992  0.7651
  0.7651  0.6465  0.6465  0.7693  0.7693  0.9466  0.9466  1.2574  1.2574  1.8868
  1.8868  2.5953  2.3951  2.3951  2.4619  2.3501  2.3501  2.0670  2.0670  2.1792
  2.1792  2.0521  2.0521  1.8109  1.2777  1.5306  1.5306  1.4286

  free energy =  -0.665853420136E+02  energy without entropy=  -0.665955779949E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1534: real time    0.1534
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6889: real time    0.6890
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8443: real time    0.8444

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.3164814E-06  (-0.2009365E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6155586 magnetization 

  free energy =  -0.665853423301E+02  energy without entropy=  -0.665955788145E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0554: real time    0.0554
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1630: real time    0.1630
    STRESS:  cpu time    0.4387: real time    0.4387
    FORCOR:  cpu time    0.1695: real time    0.1695
    FORHAR:  cpu time    0.0422: real time    0.0422
    MIXING:  cpu time    0.0282: real time    0.0282
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52999

 E6    (eV) :    -0.3650
 E8    (eV) :    -0.1650
 % E8        : 31.13
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4760.41302  4779.72503 -5631.78454   130.30202    -1.51553     1.60923
  Hartree  4721.98304  4734.55644 -4575.21057    65.35515    -0.68313     0.76621
  E(xc)    -113.47643  -113.57656  -117.68083     0.48865    -0.00394     0.00394
  Local   -9830.11417 -9860.54647  9809.65903  -187.62739     2.12334    -2.31049
  n-local   -17.74357   -19.07744   -20.00520     1.17054     0.00391    -0.00227
  augment    -2.24810    -2.24812    -2.17172    -0.04370     0.00018    -0.00006
  Kinetic   438.46171   447.62178   527.68313   -14.80943     0.07470    -0.07280
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.28334    -0.22270    -0.00134     0.04917    -0.00078     0.00073
  -------------------------------------------------------------------------------------
  Total     -33.62548   -24.38570    -0.12970    -5.11499    -0.00125    -0.00550
  in kB     -96.14367   -69.72481    -0.37084   -14.62503    -0.00359    -0.01573
  external pressure =      -55.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =    -55.38 kB
  Total+kin.   -96.117     -69.658      -0.368     -14.624      -0.006      -0.011


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.11533332 eV

  energy  without entropy=      -67.12556980  energy(sigma->0) =      -67.11789244
  enthalpy is  TOTEN    =       -67.11529834 eV   P V=        0.00003497

 d Force = 0.3383539E-02[ 0.293E-02, 0.383E-02]  d Energy = 0.3381959E-02 0.158E-05
 d Force =-0.1271010E+00[-0.129E+00,-0.125E+00]  d Ewald  =-0.1270993E+00-0.167E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1489: real time    0.1489


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.115298  see above
  kinetic energy EKIN   =         0.018187
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.59 K)
  nose potential ES     =         3.098057
  nose kinetic   EPS    =         2.221652
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777401 eV

  maximum distance moved by ions :      0.99E-03

    WAVPRE:  cpu time    0.0355: real time    0.0355
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0371: real time    0.0371
     LOOP+:  cpu time    4.8178: real time    4.8180


--------------------------------------- Iteration    362(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1613: real time    0.1615
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6341: real time    0.6341
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8660: real time    0.8663

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3344633E-02  (-0.7302305E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6156507 magnetization 

  free energy =  -0.665886866464E+02  energy without entropy=  -0.665987050802E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1507: real time    0.1507
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7379: real time    0.7380
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9724: real time    0.9724

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.8428899E-04  (-0.1216787E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6156887 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5996
  2.8014  2.8014  0.5818  0.5818  0.2839  2.7619  0.5647  0.5647  1.1805  1.1805
  0.8402  0.8402  2.5348  2.5348  2.5556  1.9366  1.9366  2.3951  2.1725  2.1725
  2.2204  2.0629  2.0629  1.7747  1.7747  0.7136  0.8561  0.9354  1.1886  1.1886
  1.8021  1.4992  1.4992  1.6048  1.5827

  free energy =  -0.665887709354E+02  energy without entropy=  -0.665988310674E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1526: real time    0.1526
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7312: real time    0.7312
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0253: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    0.9661: real time    0.9661

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.4739423E-05  (-0.7218144E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6156856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5841
  2.7907  2.7907  0.5926  0.5926  0.2994  0.5026  0.8139  0.8139  0.6292  0.6292
  1.1711  1.1711  0.7048  2.7514  2.6208  2.6208  2.6022  1.0980  1.0980  1.0776
  1.1670  1.1670  2.0174  2.0174  2.3486  2.3195  2.3195  2.0529  2.0529  1.5641
  1.5641  2.0274  1.9069  1.9069  1.6121  1.6121

  free energy =  -0.665887756748E+02  energy without entropy=  -0.665988432890E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1538: real time    0.1538
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7323: real time    0.7323
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.9695: real time    0.9695

 eigenvalue-minimisations  :   218
 total energy-change (2. order) : 0.1019579E-05  (-0.2918122E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6156869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5866
  2.9766  2.7088  2.7088  0.5970  0.5970  0.2976  0.5885  0.5885  1.1087  1.1087
  0.6617  0.6617  0.8345  0.8345  1.4418  1.4418  2.6180  2.6180  2.6270  0.8710
  0.8710  1.1686  1.1686  2.0483  2.0483  2.3016  2.3016  2.3236  2.2489  2.0274
  1.9511  1.9511  1.6273  1.6273  1.7866  1.7866  1.5761

  free energy =  -0.665887746552E+02  energy without entropy=  -0.665988434054E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1566: real time    0.1566
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5290: real time    0.5290
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6876: real time    0.6876

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2681913E-06  (-0.2299554E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6156869 magnetization 

  free energy =  -0.665887749234E+02  energy without entropy=  -0.665988427446E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1620: real time    0.1620
    STRESS:  cpu time    0.4404: real time    0.4404
    FORCOR:  cpu time    0.1714: real time    0.1714
    FORHAR:  cpu time    0.0443: real time    0.0443
    MIXING:  cpu time    0.0274: real time    0.0274
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53004

 E6    (eV) :    -0.3651
 E8    (eV) :    -0.1650
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.40710  4780.94750 -5631.78485   129.81413    -1.48373     1.57366
  Hartree  4721.80247  4734.89351 -4575.15941    65.23052    -0.66770     0.75494
  E(xc)    -113.48513  -113.57829  -117.68611     0.48706    -0.00387     0.00386
  Local   -9829.05272 -9861.94890  9809.59031  -187.06713     2.07682    -2.26869
  n-local   -17.75203   -19.08143   -20.01005     1.16707     0.00441    -0.00210
  augment    -2.24831    -2.24948    -2.17226    -0.04357     0.00018    -0.00003
  Kinetic   438.61450   447.54184   527.71222   -14.72986     0.07321    -0.06809
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.28264    -0.22436    -0.00134     0.04976    -0.00070     0.00075
  -------------------------------------------------------------------------------------
  Total     -33.61440   -24.31727    -0.12914    -5.09202    -0.00137    -0.00571
  in kB     -96.11200   -69.52917    -0.36924   -14.55937    -0.00393    -0.01633
  external pressure =      -55.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =    -55.30 kB
  Total+kin.   -96.086     -69.446      -0.366     -14.566      -0.007      -0.011


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.11881310 eV

  energy  without entropy=      -67.12888092  energy(sigma->0) =      -67.12133005
  enthalpy is  TOTEN    =       -67.11877812 eV   P V=        0.00003497

 d Force = 0.3482792E-02[ 0.295E-02, 0.401E-02]  d Energy = 0.3479781E-02 0.301E-05
 d Force =-0.2162454E+00[-0.218E+00,-0.214E+00]  d Ewald  =-0.2162424E+00-0.301E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.118778  see above
  kinetic energy EKIN   =         0.020773
  kin. lattice  EKIN_LAT=         0.000000  (temperature   20.09 K)
  nose potential ES     =         3.111960
  nose kinetic   EPS    =         2.208630
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777415 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.0373: real time    0.0373
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0451: real time    0.0451
     LOOP+:  cpu time    5.6351: real time    5.6354


--------------------------------------- Iteration    363(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1623
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.6382: real time    0.6382
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8645: real time    0.8645

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3150985E-02  (-0.8295968E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6158079 magnetization 

  free energy =  -0.665919256403E+02  energy without entropy=  -0.666018041264E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1684: real time    0.1684
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.7308: real time    0.7311
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0646: real time    0.0648
    MIXING:  cpu time    0.0351: real time    0.0352
    --------------------------------------------
      LOOP:  cpu time    1.0013: real time    1.0019

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.9143222E-04  (-0.1374002E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6158627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5883
  3.2160  2.8730  2.8730  2.7288  0.4757  0.4757  0.3768  0.3768  2.5488  2.5488
  0.8122  0.8122  2.4932  2.3144  2.3144  2.1412  2.1412  2.2381  2.1076  1.9485
  1.9485  1.5220  1.5220  1.8453  1.8453  0.6744  0.6744  1.2082  1.2082  0.7689
  0.7689  1.0627  1.0627  0.9636  0.9636  1.5299  1.5299  1.2970  1.7331

  free energy =  -0.665920170725E+02  energy without entropy=  -0.666019262405E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1647: real time    0.1649
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7789: real time    0.7789
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0550
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.0283: real time    1.0285

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.5133149E-05  (-0.8038658E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6158591 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6157
  2.7795  2.7795  2.8699  0.9520  0.9520  0.4234  0.4234  0.5756  0.5756  2.7024
  2.5562  2.5562  2.2559  2.2559  2.3376  2.3376  2.2792  2.2792  1.3778  1.3778
  1.8685  1.8685  1.8941  1.8941  0.7459  0.7459  0.8872  0.8872  0.7650  1.1153
  1.1153  1.8285  1.2576  1.5157  1.5157

  free energy =  -0.665920222057E+02  energy without entropy=  -0.666019356531E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1709: real time    0.1709
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.6281: real time    0.6281
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0576: real time    0.0576
    MIXING:  cpu time    0.0258: real time    0.0258
    --------------------------------------------
      LOOP:  cpu time    0.8848: real time    0.8848

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.4126407E-05  (-0.2450298E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6158605 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6262
  1.8709  1.8709  0.4921  0.4921  0.4283  0.4283  0.9432  0.9432  0.7349  0.7349
  0.8199  0.8199  0.9221  0.9221  2.8002  2.8002  1.1887  1.1887  2.8392  1.8964
  1.8964  2.7133  2.5864  2.2856  2.2856  2.3697  2.3697  2.3840  2.2291  2.2291
  1.9224  1.9224  1.4189  1.5989  1.5989  1.5945

  free energy =  -0.665920263321E+02  energy without entropy=  -0.666019381919E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1653: real time    0.1653
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.4789: real time    0.4789
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0266: real time    0.0266
    --------------------------------------------
      LOOP:  cpu time    0.7290: real time    0.7290

 eigenvalue-minimisations  :   118
 total energy-change (2. order) :-0.2488256E-05  (-0.3057656E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6158609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6287
  2.9128  2.9128  0.8711  0.8711  0.3955  0.3955  0.5199  0.5199  2.7194  2.7194
  2.6000  2.4173  2.4173  2.3875  2.3410  2.3324  2.3324  2.1983  2.1983  1.8702
  1.8702  1.9546  1.9546  1.7867  1.7867  0.6771  0.6771  0.8354  0.8354  1.3701
  1.3701  1.0326  1.0326  1.5906  1.3257  1.3257  0.9058

  free energy =  -0.665920288204E+02  energy without entropy=  -0.666019417191E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1617: real time    0.1617
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5300: real time    0.5300
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0567: real time    0.0567
    MIXING:  cpu time    0.0307: real time    0.0307
    --------------------------------------------
      LOOP:  cpu time    0.7811: real time    0.7811

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1366993E-05  (-0.1929544E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6158630 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6327
  2.9237  2.9237  0.2579  0.7057  0.7057  0.4317  0.9794  0.9794  0.6696  0.6806
  0.6806  1.9037  1.9037  0.8883  0.8883  1.0248  1.0248  1.1079  1.1079  1.3817
  1.3817  1.4945  1.4945  1.8250  1.8250  2.6884  2.6884  2.6420  2.4660  2.4660
  2.0150  2.0150  2.2790  2.2790  2.2742  2.2742  2.4124  2.3548

  free energy =  -0.665920301873E+02  energy without entropy=  -0.666019444668E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5151: real time    0.5152
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    0.7629: real time    0.7629

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.1745787E-05  (-0.8100932E-08)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6158638 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6453
  0.3114  0.6901  0.6901  1.0044  1.0044  0.5131  2.7555  2.7555  2.8269  2.8269
  0.6546  0.6546  0.8546  0.8546  0.8002  1.0241  1.0241  1.0637  1.0637  1.4054
  1.4054  1.9129  1.9129  1.4743  1.4743  1.6814  1.6814  2.6418  2.6251  2.4351
  2.4351  2.5175  2.3612  2.2835  2.2835  2.1301  2.1301  2.0015  2.0015

  free energy =  -0.665920319331E+02  energy without entropy=  -0.666019466238E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1569
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5232: real time    0.5232
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.7675: real time    0.7675

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1517201E-05  (-0.1269699E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6158653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6355
  0.3001  0.7719  0.7719  2.7688  2.7688  2.5643  2.5643  2.2641  2.2641  0.9615
  0.9615  0.6283  0.6283  1.1049  1.1049  0.7669  0.8836  0.8836  1.7073  1.7073
  1.1074  1.1074  1.6223  1.6223  1.3547  2.6563  1.5228  2.4513  2.4513  2.2232
  2.2232  2.2771  2.2771  1.8502  2.1213

  free energy =  -0.665920334503E+02  energy without entropy=  -0.666019473866E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1550: real time    0.1551
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.4926: real time    0.4926
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6496: real time    0.6496

 eigenvalue-minimisations  :   124
 total energy-change (2. order) :-0.7634571E-07  (-0.9925953E-08)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6158653 magnetization 

  free energy =  -0.665920335267E+02  energy without entropy=  -0.666019467731E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1648: real time    0.1648
    STRESS:  cpu time    0.4440: real time    0.4440
    FORCOR:  cpu time    0.1694: real time    0.1694
    FORHAR:  cpu time    0.0439: real time    0.0439
    MIXING:  cpu time    0.0246: real time    0.0246
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.53003

 E6    (eV) :    -0.3651
 E8    (eV) :    -0.1650
 % E8        : 31.12
    FORVDW:  cpu time    0.0051: real time    0.0051

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4758.47773  4782.17933 -5631.78519   129.35985    -1.44401     1.53003
  Hartree  4721.66597  4735.25469 -4575.09119    65.15436    -0.64910     0.73962
  E(xc)    -113.49526  -113.58150  -117.69282     0.48553    -0.00376     0.00376
  Local   -9828.10608 -9863.38615  9809.50189  -186.59877     2.01983    -2.21495
  n-local   -17.76433   -19.08844   -20.01718     1.16464     0.00485    -0.00192
  augment    -2.24881    -2.25103    -2.17300    -0.04337     0.00018    -0.00000
  Kinetic   438.78176   447.47448   527.75293   -14.65171     0.07130    -0.06319
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.28125    -0.22511    -0.00134     0.05056    -0.00062     0.00076
  -------------------------------------------------------------------------------------
  Total     -33.58790   -24.24138    -0.12354    -5.07892    -0.00134    -0.00588
  in kB     -96.03620   -69.31218    -0.35324   -14.52189    -0.00383    -0.01682
  external pressure =      -55.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =    -55.19 kB
  Total+kin.   -96.011     -69.214      -0.350     -14.536      -0.007      -0.012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12206071 eV

  energy  without entropy=      -67.13197395  energy(sigma->0) =      -67.12453902
  enthalpy is  TOTEN    =       -67.12202573 eV   P V=        0.00003497

 d Force = 0.3239449E-02[ 0.264E-02, 0.384E-02]  d Energy = 0.3247611E-02-0.816E-05
 d Force =-0.3021341E+00[-0.304E+00,-0.300E+00]  d Ewald  =-0.3021298E+00-0.427E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1579


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.122026  see above
  kinetic energy EKIN   =         0.023012
  kin. lattice  EKIN_LAT=         0.000000  (temperature   22.25 K)
  nose potential ES     =         3.125823
  nose kinetic   EPS    =         2.195755
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777436 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.0358: real time    0.0359
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0391: real time    0.0391
     LOOP+:  cpu time    8.6257: real time    8.6266


--------------------------------------- Iteration    364(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6207: real time    0.6207
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0571: real time    0.0571
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8453: real time    0.8453

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2655360E-02  (-0.9115834E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6160159 magnetization 

  free energy =  -0.665946888107E+02  energy without entropy=  -0.666044484553E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7159: real time    0.7159
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0266: real time    0.0266
    --------------------------------------------
      LOOP:  cpu time    0.9607: real time    0.9607

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.9899175E-04  (-0.1522817E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6160836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6166
  2.8345  2.8345  2.5938  2.5938  2.2916  2.2916  2.5902  2.4908  2.4908  2.3587
  2.1833  2.1833  2.1583  2.1125  2.1125  0.7830  0.7830  0.3440  1.1766  1.1766
  1.5165  1.5165  1.8186  1.6510  1.6510  0.5926  0.5926  0.5755  1.0410  1.0410
  0.9517  0.9517  0.8635  0.8635  1.2243  1.2243  1.3570

  free energy =  -0.665947878024E+02  energy without entropy=  -0.666045636296E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7479: real time    0.7479
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0569: real time    0.0570
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.9937: real time    0.9939

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.8177252E-05  (-0.8700882E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6160798 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6137
  3.0932  2.8371  2.5229  2.5229  2.6165  2.4784  2.4784  2.4943  2.4943  2.2054
  2.2054  2.2699  2.2699  2.1166  2.1166  0.7794  0.7794  0.6382  0.6382  0.3602
  1.8847  1.2048  1.2048  1.6087  1.6087  1.4143  1.4143  0.5967  0.5967  1.3637
  1.3637  0.9013  0.9013  0.8645  0.8645  1.1177  1.1177  1.3774

  free energy =  -0.665947959797E+02  energy without entropy=  -0.666045722563E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1602: real time    0.1602
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7008: real time    0.7009
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0568: real time    0.0568
    MIXING:  cpu time    0.0287: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time    0.9485: real time    0.9486

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.1493057E-05  (-0.3645175E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6160823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6220
  3.2707  2.6400  2.6400  0.3301  0.7087  0.7087  0.8512  0.8512  0.5768  0.5768
  0.6157  1.3489  1.3489  1.5940  1.5940  0.9536  0.9536  0.8607  0.8607  1.0600
  1.0600  1.3136  1.3136  1.2095  2.8345  1.7354  1.7354  2.1224  2.1224  2.2658
  2.2658  2.6002  2.6002  2.4542  2.4542  2.4924  2.2398  2.1068  1.9887

  free energy =  -0.665947974727E+02  energy without entropy=  -0.666045734814E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5152: real time    0.5152
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6767: real time    0.6767

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.2454781E-06  (-0.3014102E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6160823 magnetization 

  free energy =  -0.665947977182E+02  energy without entropy=  -0.666045720578E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1617: real time    0.1617
    STRESS:  cpu time    0.4350: real time    0.4350
    FORCOR:  cpu time    0.1714: real time    0.1714
    FORHAR:  cpu time    0.0431: real time    0.0431
    MIXING:  cpu time    0.0281: real time    0.0281
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52996

 E6    (eV) :    -0.3650
 E8    (eV) :    -0.1649
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4757.65255  4783.38681 -5631.78563   128.94534    -1.39673     1.47882
  Hartree  4721.56540  4735.62373 -4574.99641    65.12857    -0.62746     0.72030
  E(xc)    -113.50708  -113.58678  -117.70155     0.48401    -0.00364     0.00363
  Local   -9827.28671 -9864.81274  9809.38139  -186.23073     1.95283    -2.14962
  n-local   -17.78004   -19.09806   -20.02528     1.16330     0.00519    -0.00173
  augment    -2.24953    -2.25271    -2.17395    -0.04310     0.00017     0.00002
  Kinetic   438.96036   447.42245   527.79713   -14.57634     0.06900    -0.05812
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.27920    -0.22493    -0.00134     0.05152    -0.00054     0.00077
  -------------------------------------------------------------------------------------
  Total     -33.54189   -24.15988    -0.12331    -5.07742    -0.00118    -0.00592
  in kB     -95.90465   -69.07916    -0.35257   -14.51762    -0.00337    -0.01692
  external pressure =      -55.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =    -55.07 kB
  Total+kin.   -95.879     -68.970      -0.350     -14.536      -0.006      -0.012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12475714 eV

  energy  without entropy=      -67.13453148  energy(sigma->0) =      -67.12720073
  enthalpy is  TOTEN    =       -67.12472217 eV   P V=        0.00003497

 d Force = 0.2693265E-02[ 0.203E-02, 0.336E-02]  d Energy = 0.2696433E-02-0.317E-05
 d Force =-0.3818557E+00[-0.384E+00,-0.379E+00]  d Ewald  =-0.3818505E+00-0.514E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1615: real time    0.1615


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.124722  see above
  kinetic energy EKIN   =         0.024626
  kin. lattice  EKIN_LAT=         0.000000  (temperature   23.81 K)
  nose potential ES     =         3.139645
  nose kinetic   EPS    =         2.183006
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777445 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.0359: real time    0.0359
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    5.5762: real time    5.5765


--------------------------------------- Iteration    365(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1574
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6283: real time    0.6283
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0577: real time    0.0577
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8517: real time    0.8517

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1930696E-02  (-0.9657083E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6162616 magnetization 

  free energy =  -0.665967281685E+02  energy without entropy=  -0.666063932998E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1566: real time    0.1566
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7128: real time    0.7128
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0269: real time    0.0269
    --------------------------------------------
      LOOP:  cpu time    0.9575: real time    0.9575

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.9808837E-04  (-0.1636217E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6163383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6667
  0.3510  0.6087  0.6087  0.6133  0.7154  0.7154  0.9821  0.9821  0.8025  0.8025
  0.9035  1.1597  1.1597  1.3002  1.3002  1.3714  1.3714  1.9546  1.9546  2.5287
  2.5287  2.8218  2.8218  2.7785  2.7785  1.7932  1.7932  2.3887  2.3887  2.4359
  2.4359  2.3372  2.3372  2.1043  2.2631  1.8096

  free energy =  -0.665968262569E+02  energy without entropy=  -0.666064871965E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1601
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7450: real time    0.7452
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0303: real time    0.0303
    --------------------------------------------
      LOOP:  cpu time    0.9950: real time    0.9952

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1006918E-04  (-0.9501308E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6163358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6536
  0.3871  0.6732  0.6732  0.5255  0.5255  2.5606  2.5606  2.8309  2.8309  2.7768
  2.7768  0.7303  0.7303  0.8565  0.8565  1.0129  1.0129  1.1641  1.1641  0.8978
  1.2200  1.2200  1.4941  1.4941  1.9554  1.9554  2.3739  2.3739  2.4465  2.4465
  2.3248  2.3248  2.2626  2.0062  2.0062  1.8660  1.8660

  free energy =  -0.665968363260E+02  energy without entropy=  -0.666064956554E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1568: real time    0.1568
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7422: real time    0.7422
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.9008: real time    0.9009

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.9657088E-06  (-0.3048625E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6163358 magnetization 

  free energy =  -0.665968372917E+02  energy without entropy=  -0.666064964018E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1721: real time    0.1721
    STRESS:  cpu time    0.4369: real time    0.4369
    FORCOR:  cpu time    0.1701: real time    0.1701
    FORHAR:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0272: real time    0.0272
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52984

 E6    (eV) :    -0.3649
 E8    (eV) :    -0.1649
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4756.95443  4784.53782 -5631.78627   128.57902    -1.34235     1.42048
  Hartree  4721.50785  4735.99654 -4574.88326    65.15214    -0.60302     0.69711
  E(xc)    -113.52014  -113.59380  -117.71176     0.48255    -0.00350     0.00349
  Local   -9826.62247 -9866.19579  9809.23886  -185.96837     1.87650    -2.07326
  n-local   -17.79875   -19.11036   -20.03488     1.16312     0.00545    -0.00155
  augment    -2.25050    -2.25451    -2.17507    -0.04277     0.00017     0.00004
  Kinetic   439.14424   447.38887   527.84790   -14.50547     0.06632    -0.05293
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.27657    -0.22383    -0.00134     0.05264    -0.00046     0.00078
  -------------------------------------------------------------------------------------
  Total     -33.47954   -24.07270    -0.12349    -5.08713    -0.00091    -0.00584
  in kB     -95.72640   -68.82989    -0.35308   -14.54538    -0.00259    -0.01670
  external pressure =      -54.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =    -54.92 kB
  Total+kin.   -95.700     -68.715      -0.351     -14.566      -0.005      -0.012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12667608 eV

  energy  without entropy=      -67.13633519  energy(sigma->0) =      -67.12909086
  enthalpy is  TOTEN    =       -67.12664111 eV   P V=        0.00003497

 d Force = 0.1915574E-02[ 0.121E-02, 0.262E-02]  d Energy = 0.1918942E-02-0.337E-05
 d Force =-0.4522576E+00[-0.455E+00,-0.449E+00]  d Ewald  =-0.4522523E+00-0.537E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1618


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.126641  see above
  kinetic energy EKIN   =         0.025418
  kin. lattice  EKIN_LAT=         0.000000  (temperature   24.58 K)
  nose potential ES     =         3.153427
  nose kinetic   EPS    =         2.170349
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777447 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.0363: real time    0.0363
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0377: real time    0.0377
     LOOP+:  cpu time    4.8679: real time    4.8681


--------------------------------------- Iteration    366(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6244: real time    0.6244
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8490: real time    0.8491

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1083659E-02  (-0.9857367E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6165433 magnetization 

  free energy =  -0.665979199848E+02  energy without entropy=  -0.666075260617E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1605
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.7049: real time    0.7049
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0321: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time    0.9560: real time    0.9560

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.9339581E-04  (-0.1708653E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6166260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6262
  0.7176  0.7176  0.5570  0.5570  0.4368  1.0174  1.0174  0.7430  0.7430  0.6514
  0.6985  1.1913  1.1913  0.8186  0.8780  1.1381  1.1928  1.1928  2.4764  2.4764
  2.8173  2.8173  1.5722  1.5722  1.9670  1.9670  2.7716  2.6838  2.6838  2.0992
  2.0992  2.3799  2.3799  1.8584  2.1194  2.1194  2.4797  2.2570  2.3672

  free energy =  -0.665980133806E+02  energy without entropy=  -0.666075963375E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1607
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7445: real time    0.7445
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.9923: real time    0.9923

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1186744E-04  (-0.1001949E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6166239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6550
  0.6013  0.6013  2.9638  2.9638  0.5498  0.5498  0.8923  0.8923  0.7319  0.7319
  0.8572  0.9319  0.9319  1.0975  1.0975  1.7580  1.7580  1.3009  1.3009  1.4915
  1.6213  1.6213  2.6487  2.6487  1.9224  1.9224  2.1542  2.1542  2.3950  2.3950
  2.6070  2.6070  2.3915  2.3915  2.4421

  free energy =  -0.665980252481E+02  energy without entropy=  -0.666076072133E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1656: real time    0.1657
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7098: real time    0.7099
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.8774: real time    0.8776

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.4477915E-06  (-0.3392789E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6166239 magnetization 

  free energy =  -0.665980248003E+02  energy without entropy=  -0.666076070183E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0548: real time    0.0548
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1632: real time    0.1632
    STRESS:  cpu time    0.4349: real time    0.4350
    FORCOR:  cpu time    0.1672: real time    0.1672
    FORHAR:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0269: real time    0.0269
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52967

 E6    (eV) :    -0.3648
 E8    (eV) :    -0.1648
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4756.40077  4785.60264 -5631.78717   128.27129    -1.28148     1.35546
  Hartree  4721.49689  4736.36340 -4574.75535    65.22519    -0.57594     0.67013
  E(xc)    -113.53404  -113.60236  -117.72321     0.48120    -0.00334     0.00334
  Local   -9826.13215 -9867.49862  9809.07876  -185.81948     1.79151    -1.98634
  n-local   -17.81979   -19.12521   -20.04586     1.16407     0.00563    -0.00138
  augment    -2.25171    -2.25641    -2.17634    -0.04239     0.00016     0.00005
  Kinetic   439.32761   447.37669   527.90473   -14.44028     0.06328    -0.04765
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.27342    -0.22191    -0.00134     0.05388    -0.00039     0.00078
  -------------------------------------------------------------------------------------
  Total     -33.40349   -23.97942    -0.12343    -5.10653    -0.00058    -0.00561
  in kB     -95.50894   -68.56317    -0.35291   -14.60084    -0.00166    -0.01605
  external pressure =      -54.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =    -54.76 kB
  Total+kin.   -95.480     -68.447      -0.351     -14.620      -0.003      -0.011


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12769619 eV

  energy  without entropy=      -67.13727841  energy(sigma->0) =      -67.13009175
  enthalpy is  TOTEN    =       -67.12766122 eV   P V=        0.00003497

 d Force = 0.1017227E-02[ 0.303E-03, 0.173E-02]  d Energy = 0.1020110E-02-0.288E-05
 d Force =-0.5102585E+00[-0.513E+00,-0.507E+00]  d Ewald  =-0.5102536E+00-0.488E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.127661  see above
  kinetic energy EKIN   =         0.025309
  kin. lattice  EKIN_LAT=         0.000000  (temperature   24.47 K)
  nose potential ES     =         3.167169
  nose kinetic   EPS    =         2.157743
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777441 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.0365: real time    0.0365
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    4.8167: real time    4.8170


--------------------------------------- Iteration    367(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1691: real time    0.1692
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.6307: real time    0.6309
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0579: real time    0.0579
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8667: real time    0.8670

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2384787E-03  (-0.9683844E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6168529 magnetization 

  free energy =  -0.665982637268E+02  energy without entropy=  -0.666078559035E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1606
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7037: real time    0.7037
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0568: real time    0.0568
    MIXING:  cpu time    0.0267: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time    0.9498: real time    0.9498

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.8402796E-04  (-0.1710458E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6169393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6464
  3.1119  3.1119  2.6218  2.6218  2.3646  2.3646  2.6712  2.4149  2.4149  2.4927
  2.4445  2.3186  2.3186  2.0568  2.0568  1.9909  1.9909  0.5931  0.5931  1.6879
  1.6879  1.4930  1.2955  1.2955  0.5108  1.1233  1.1233  0.8136  0.8136  0.8699
  0.8699  0.7198  0.7198  0.6586  0.7392  0.8121  1.1293

  free energy =  -0.665983477547E+02  energy without entropy=  -0.666078988819E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1564: real time    0.1564
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7009: real time    0.7016
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0321: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time    0.9462: real time    0.9469

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.1167578E-04  (-0.9966255E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6169368 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6449
  3.1221  3.1221  0.5230  0.5230  0.5495  0.5495  0.9810  0.9810  0.7156  0.7156
  0.6862  0.9516  0.9516  0.8944  0.8944  1.0402  1.0402  1.2780  1.2780  2.3520
  2.3520  2.6311  2.6311  1.7119  1.7119  1.5367  1.5367  2.6584  2.0666  2.0666
  2.3818  2.3818  2.4618  2.4927  2.0901  2.1778  2.1778  2.2900

  free energy =  -0.665983594305E+02  energy without entropy=  -0.666079107608E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1613
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7780: real time    0.7782
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0346: real time    0.0346
    --------------------------------------------
      LOOP:  cpu time    1.0321: real time    1.0324

 eigenvalue-minimisations  :   242
 total energy-change (2. order) :-0.1194731E-05  (-0.4110502E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6169401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6414
  3.2216  3.2216  2.6044  2.6044  2.3564  2.3564  2.6170  2.5575  2.4377  2.4377
  2.4602  2.3127  2.3127  2.0776  2.0776  2.1862  2.1686  0.5439  0.5439  1.6523
  1.6523  1.7060  1.7060  1.1330  1.1330  0.5249  0.5249  0.7262  0.7262  0.9377
  0.9377  0.6943  0.7502  0.7502  1.2082  1.2082  1.0285  1.0285  0.8879

  free energy =  -0.665983606252E+02  energy without entropy=  -0.666079121013E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5103: real time    0.5104
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6714: real time    0.6714

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.6259902E-06  (-0.1367379E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6169401 magnetization 

  free energy =  -0.665983612512E+02  energy without entropy=  -0.666079126187E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1620: real time    0.1620
    STRESS:  cpu time    0.4394: real time    0.4394
    FORCOR:  cpu time    0.1666: real time    0.1666
    FORHAR:  cpu time    0.0422: real time    0.0422
    MIXING:  cpu time    0.0270: real time    0.0270
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52947

 E6    (eV) :    -0.3647
 E8    (eV) :    -0.1648
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4756.00323  4786.55456 -5631.78839   128.03396    -1.21484     1.28418
  Hartree  4721.52976  4736.71412 -4574.61600    65.34442    -0.54648     0.63952
  E(xc)    -113.54851  -113.61232  -117.73560     0.48001    -0.00317     0.00316
  Local   -9825.82330 -9868.68684  9808.90496  -185.78884     1.69875    -1.88944
  n-local   -17.84236   -19.14207   -20.05775     1.16599     0.00571    -0.00123
  augment    -2.25313    -2.25838    -2.17772    -0.04197     0.00015     0.00007
  Kinetic   439.50417   447.38636   527.96544   -14.38264     0.05995    -0.04231
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26989    -0.21926    -0.00134     0.05519    -0.00032     0.00078
  -------------------------------------------------------------------------------------
  Total     -33.31767   -23.88147    -0.12404    -5.13388    -0.00026    -0.00526
  in kB     -95.26357   -68.28309    -0.35466   -14.67904    -0.00073    -0.01505
  external pressure =      -54.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =    -54.59 kB
  Total+kin.   -95.233     -68.172      -0.352     -14.694      -0.001      -0.010


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12782639 eV

  energy  without entropy=      -67.13737776  energy(sigma->0) =      -67.13021424
  enthalpy is  TOTEN    =       -67.12779142 eV   P V=        0.00003497

 d Force = 0.1254805E-03[-0.567E-03, 0.818E-03]  d Energy = 0.1302004E-03-0.472E-05
 d Force =-0.5531685E+00[-0.556E+00,-0.550E+00]  d Ewald  =-0.5531647E+00-0.379E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1625: real time    0.1625


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.127791  see above
  kinetic energy EKIN   =         0.024343
  kin. lattice  EKIN_LAT=         0.000000  (temperature   23.54 K)
  nose potential ES     =         3.180870
  nose kinetic   EPS    =         2.145150
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777428 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.0359: real time    0.0359
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    5.6153: real time    5.6167


--------------------------------------- Iteration    368(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1627: real time    0.1627
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.6271: real time    0.6271
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0574: real time    0.0574
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8554: real time    0.8554

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.4755629E-03  (-0.9172990E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6171811 magnetization 

  free energy =  -0.665978850624E+02  energy without entropy=  -0.666075104228E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1560: real time    0.1560
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7057: real time    0.7058
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0255: real time    0.0255
    --------------------------------------------
      LOOP:  cpu time    0.9452: real time    0.9453

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.7205304E-04  (-0.1650399E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6172686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6473
  3.2062  0.4718  0.4718  0.6052  0.6052  0.6056  1.0720  1.0720  0.7735  0.7735
  0.8243  0.8243  1.0425  1.0425  1.0580  1.0580  1.3608  1.7365  1.7365  2.1407
  2.1407  1.6193  2.3196  2.3196  2.5977  2.5977  2.6457  2.0396  2.0925  2.0925
  2.5430  2.5142  2.3068  2.3068  2.3656  2.3190

  free energy =  -0.665979571154E+02  energy without entropy=  -0.666075272109E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1549: real time    0.1549
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7740: real time    0.7748
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0578: real time    0.0578
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    1.0152: real time    1.0161

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.1122956E-04  (-0.9547723E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6172660 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6385
  3.1531  0.5327  0.5327  2.6864  2.5756  2.5756  2.5409  2.5409  2.1292  2.1292
  2.3053  2.3053  2.3917  2.3343  2.3343  2.2676  1.8398  1.8398  2.1170  2.1170
  2.0304  0.5091  0.5091  1.1604  1.1604  0.8873  0.8873  1.4988  1.4107  1.0949
  1.0949  1.1447  0.6833  0.7770  0.7770  0.8262  0.9251

  free energy =  -0.665979683449E+02  energy without entropy=  -0.666075393945E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1602: real time    0.1605
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7848: real time    0.7849
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0574: real time    0.0574
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.0321: real time    1.0325

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1181838E-05  (-0.3765192E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6172692 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6333
  3.1359  0.6050  0.6050  2.7936  2.5728  2.5728  2.5129  2.5129  2.1245  2.1245
  2.2790  2.2790  2.4738  2.3744  2.2716  2.2716  1.9742  1.9742  2.1702  1.9199
  1.8810  1.8810  0.9261  0.9261  0.5522  0.5522  1.2781  1.2781  1.0544  1.0544
  0.7145  0.7145  0.6831  1.2351  0.9879  0.9879  0.8969  0.9160

  free energy =  -0.665979695268E+02  energy without entropy=  -0.666075402219E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1566: real time    0.1566
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5061: real time    0.5063
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6646: real time    0.6648

 eigenvalue-minimisations  :   124
 total energy-change (2. order) :-0.7638987E-06  (-0.1622649E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6172692 magnetization 

  free energy =  -0.665979702907E+02  energy without entropy=  -0.666075406400E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1621: real time    0.1621
    STRESS:  cpu time    0.4373: real time    0.4373
    FORCOR:  cpu time    0.1698: real time    0.1698
    FORHAR:  cpu time    0.0439: real time    0.0439
    MIXING:  cpu time    0.0281: real time    0.0281
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52923

 E6    (eV) :    -0.3645
 E8    (eV) :    -0.1647
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4755.76769  4787.37041 -5631.78997   127.87932    -1.14325     1.20709
  Hartree  4721.60265  4737.04286 -4574.47084    65.50482    -0.51492     0.60544
  E(xc)    -113.56299  -113.62324  -117.74853     0.47903    -0.00299     0.00297
  Local   -9825.69606 -9869.73483  9808.72419  -185.87980     1.59923    -1.78308
  n-local   -17.86591   -19.16036   -20.07042     1.16873     0.00572    -0.00110
  augment    -2.25471    -2.26036    -2.17916    -0.04154     0.00013     0.00008
  Kinetic   439.66889   447.41718   528.02916   -14.33477     0.05637    -0.03698
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26608    -0.21605    -0.00134     0.05655    -0.00025     0.00077
  -------------------------------------------------------------------------------------
  Total     -33.22416   -23.78203    -0.12457    -5.16766     0.00005    -0.00480
  in kB     -94.99620   -67.99877    -0.35617   -14.77564     0.00015    -0.01373
  external pressure =      -54.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =    -54.41 kB
  Total+kin.   -94.963     -67.898      -0.354     -14.785       0.000      -0.009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12719971 eV

  energy  without entropy=      -67.13677006  energy(sigma->0) =      -67.12959230
  enthalpy is  TOTEN    =       -67.12716474 eV   P V=        0.00003497

 d Force =-0.6311439E-03[-0.127E-02, 0.733E-05]  d Energy =-0.6266804E-03-0.446E-05
 d Force =-0.5787236E+00[-0.582E+00,-0.576E+00]  d Ewald  =-0.5787213E+00-0.238E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1617: real time    0.1617


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.127165  see above
  kinetic energy EKIN   =         0.022688
  kin. lattice  EKIN_LAT=         0.000000  (temperature   21.94 K)
  nose potential ES     =         3.194532
  nose kinetic   EPS    =         2.132534
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777410 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.0365: real time    0.0365
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0377: real time    0.0377
     LOOP+:  cpu time    5.6671: real time    5.6687


--------------------------------------- Iteration    369(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6193: real time    0.6193
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0084: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    0.8469: real time    0.8470

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.9542120E-03  (-0.8411358E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6175175 magnetization 

  free energy =  -0.665970153147E+02  energy without entropy=  -0.666067217911E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7014: real time    0.7015
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.9443: real time    0.9444

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.5982219E-04  (-0.1543946E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6176054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6392
  0.4415  0.4415  0.7006  0.7006  0.5884  0.8744  0.8744  1.0108  1.0108  0.8559
  0.8731  1.3484  1.3484  1.0511  2.7429  2.7429  2.4916  2.4916  1.3367  2.5939
  2.4909  2.4909  2.4349  2.3262  2.1728  2.1728  2.0914  2.0914  1.7713  1.7713
  1.6419  1.6419  2.0266  2.0266  1.7005

  free energy =  -0.665970751369E+02  energy without entropy=  -0.666067161249E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1611
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.7048: real time    0.7048
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0574: real time    0.0574
    MIXING:  cpu time    0.0253: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    0.9506: real time    0.9507

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.7877570E-05  (-0.8937654E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6176021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6324
  0.5139  0.5139  0.6591  0.6591  0.5675  0.9977  0.9977  0.7328  0.9191  0.9191
  0.8727  1.3461  1.3461  1.0525  1.1963  2.7258  2.7258  2.5101  2.5101  1.7313
  1.7313  1.4694  1.5864  1.7941  1.7941  2.1708  2.1708  1.9045  1.9045  2.1586
  2.1586  2.6025  2.5044  2.5044  2.4375  2.3774

  free energy =  -0.665970830145E+02  energy without entropy=  -0.666067227612E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1604
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6753: real time    0.6753
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0569: real time    0.0569
    MIXING:  cpu time    0.0268: real time    0.0268
    --------------------------------------------
      LOOP:  cpu time    0.9214: real time    0.9214

 eigenvalue-minimisations  :   190
 total energy-change (2. order) :-0.1465592E-05  (-0.3238352E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6176052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6316
  0.6058  0.6058  0.7425  0.7425  0.5153  0.6861  0.6861  0.9915  0.9915  1.3974
  1.3974  0.9233  0.9233  0.8893  1.0585  1.1970  1.7759  1.7759  1.5372  1.5923
  1.8110  1.8110  2.2367  2.2367  2.7316  2.7316  2.4537  2.4537  2.3622  2.3622
  2.5885  2.5016  2.5016  2.4256  1.8285  2.0956  2.2023

  free energy =  -0.665970844801E+02  energy without entropy=  -0.666067242359E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.4966: real time    0.4966
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0576: real time    0.0576
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    0.7423: real time    0.7423

 eigenvalue-minimisations  :   124
 total energy-change (2. order) :-0.1602685E-05  (-0.2426578E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6176048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6362
  0.6126  0.6126  0.4364  0.7430  0.7430  0.6571  0.8798  0.8798  1.3627  1.3627
  0.8344  0.9362  0.9362  1.0669  1.0669  1.0771  1.2597  2.4224  2.4224  1.7885
  1.7885  1.5802  1.7971  1.7971  2.7551  2.7551  2.7009  2.3127  2.3127  2.5687
  2.5032  2.5032  2.4294  2.2259  2.2259  2.1415  1.8294  1.8491

  free energy =  -0.665970860828E+02  energy without entropy=  -0.666067259657E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5080: real time    0.5080
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6680: real time    0.6680

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.4511312E-06  (-0.8092556E-08)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6176048 magnetization 

  free energy =  -0.665970865339E+02  energy without entropy=  -0.666067263576E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0764: real time    0.0765
    FORLOC:  cpu time    0.0121: real time    0.0121
    FORNL :  cpu time    0.1671: real time    0.1671
    STRESS:  cpu time    0.4415: real time    0.4415
    FORCOR:  cpu time    0.1689: real time    0.1689
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0284: real time    0.0284
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52897

 E6    (eV) :    -0.3644
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0055: real time    0.0055

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4755.69411  4788.03128 -5631.79194   127.81904    -1.06759     1.12463
  Hartree  4721.71174  4737.34229 -4574.32536    65.70267    -0.48153     0.56810
  E(xc)    -113.57699  -113.63472  -117.76146     0.47831    -0.00278     0.00277
  Local   -9825.74639 -9870.61886  9808.54384  -186.09590     1.49402    -1.66795
  n-local   -17.88979   -19.17950   -20.08359     1.17216     0.00565    -0.00100
  augment    -2.25640    -2.26230    -2.18062    -0.04113     0.00012     0.00009
  Kinetic   439.81684   447.46775   528.09454   -14.29901     0.05259    -0.03166
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26214    -0.21244    -0.00134     0.05789    -0.00018     0.00076
  -------------------------------------------------------------------------------------
  Total     -33.12666   -23.68415    -0.12359    -5.20598     0.00030    -0.00427
  in kB     -94.71741   -67.71892    -0.35336   -14.88521     0.00087    -0.01220
  external pressure =      -54.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =    -54.22 kB
  Total+kin.   -94.681     -67.632      -0.351     -14.887       0.002      -0.007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12606133 eV

  energy  without entropy=      -67.13570116  energy(sigma->0) =      -67.12847129
  enthalpy is  TOTEN    =       -67.12602636 eV   P V=        0.00003497

 d Force =-0.1142312E-02[-0.170E-02,-0.583E-03]  d Energy =-0.1138380E-02-0.393E-05
 d Force =-0.5853290E+00[-0.588E+00,-0.582E+00]  d Ewald  =-0.5853278E+00-0.120E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.126026  see above
  kinetic energy EKIN   =         0.020613
  kin. lattice  EKIN_LAT=         0.000000  (temperature   19.93 K)
  nose potential ES     =         3.208153
  nose kinetic   EPS    =         2.119871
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777390 eV

  maximum distance moved by ions :      0.90E-03

    WAVPRE:  cpu time    0.0359: real time    0.0359
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0371: real time    0.0371
     LOOP+:  cpu time    6.2498: real time    6.2503


--------------------------------------- Iteration    370(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1602: real time    0.1602
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6281: real time    0.6283
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.8521: real time    0.8523

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1137346E-02  (-0.7517075E-02)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6178486 magnetization 

  free energy =  -0.665959487366E+02  energy without entropy=  -0.666057731535E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1566: real time    0.1567
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7064: real time    0.7065
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0563: real time    0.0563
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.9488: real time    0.9489

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.4766145E-04  (-0.1411364E-03)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6179354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6904
  0.5584  0.5584  0.4130  1.0687  1.0687  0.7211  0.7211  0.9084  0.9084  0.9024
  0.9024  1.0633  1.0633  1.3254  1.5891  1.5891  1.7418  1.7418  2.8317  2.8317
  2.6821  2.6821  2.1106  2.1106  2.3230  2.3230  2.2868  2.2868  2.4250  2.4250
  2.4812  2.4812  2.3115  1.8634  1.8634

  free energy =  -0.665959963981E+02  energy without entropy=  -0.666057455007E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7130: real time    0.7130
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.9543: real time    0.9543

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.8680121E-05  (-0.8313997E-05)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6179297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6837
  0.5640  0.5640  1.0948  1.0948  0.5043  0.5809  0.6891  0.6891  0.8587  0.8587
  0.8687  1.0839  1.2538  1.3255  1.3255  1.6151  1.6151  2.8312  2.8312  1.7283
  1.7283  2.7710  2.7259  2.1116  2.1116  2.3309  2.3309  2.2855  2.2855  2.4638
  2.4638  2.5109  2.4696  2.3110  1.8683  1.8683

  free energy =  -0.665960050782E+02  energy without entropy=  -0.666057530649E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6238: real time    0.6238
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    0.8695: real time    0.8695

 eigenvalue-minimisations  :   178
 total energy-change (2. order) :-0.2010049E-05  (-0.2963211E-06)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6179328 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6688
  0.0190  0.4969  0.4969  0.6881  0.6881  0.9128  0.9128  1.0959  1.0959  0.6774
  0.8599  0.8599  2.9670  2.8713  2.8713  1.1230  1.3409  1.3409  1.2593  1.6263
  1.6263  1.8329  1.8329  2.5778  2.5778  2.6022  2.6022  2.4714  2.4107  2.4107
  2.1171  2.1171  2.3197  2.0862  2.0862  1.9358  1.9358

  free energy =  -0.665960070882E+02  energy without entropy=  -0.666057552389E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1618
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.5849: real time    0.5849
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7487: real time    0.7487

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2459228E-07  (-0.2078748E-07)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6179328 magnetization 

  free energy =  -0.665960071128E+02  energy without entropy=  -0.666057552659E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0177: real time    0.0178
    FORNL :  cpu time    0.1671: real time    0.1671
    STRESS:  cpu time    0.4399: real time    0.4399
    FORCOR:  cpu time    0.1725: real time    0.1725
    FORHAR:  cpu time    0.0436: real time    0.0436
    MIXING:  cpu time    0.0303: real time    0.0303
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52871

 E6    (eV) :    -0.3642
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4755.77701  4788.52311 -5631.79429   127.86299    -0.98871     1.03726
  Hartree  4721.84728  4737.60577 -4574.18252    65.93272    -0.44653     0.52764
  E(xc)    -113.59027  -113.64656  -117.77420     0.47789    -0.00257     0.00255
  Local   -9825.95847 -9871.32103  9808.36721  -186.43760     1.38404    -1.54457
  n-local   -17.91323   -19.19846   -20.09644     1.17604     0.00553    -0.00094
  augment    -2.25811    -2.26413    -2.18205    -0.04076     0.00011     0.00009
  Kinetic   439.94384   447.53447   528.15732   -14.27746     0.04865    -0.02638
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25822    -0.20865    -0.00134     0.05916    -0.00012     0.00074
  -------------------------------------------------------------------------------------
  Total     -33.02783   -23.59313    -0.12397    -5.24702     0.00039    -0.00360
  in kB     -94.43482   -67.45867    -0.35445   -15.00254     0.00111    -0.01030
  external pressure =      -54.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =    -54.05 kB
  Total+kin.   -94.396     -67.388      -0.352     -14.997       0.002      -0.004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12471960 eV

  energy  without entropy=      -67.13446775  energy(sigma->0) =      -67.12715663
  enthalpy is  TOTEN    =       -67.12468462 eV   P V=        0.00003497

 d Force =-0.1343405E-02[-0.181E-02,-0.873E-03]  d Energy =-0.1341737E-02-0.167E-05
 d Force =-0.5723657E+00[-0.575E+00,-0.570E+00]  d Ewald  =-0.5723658E+00 0.132E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1608


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.124685  see above
  kinetic energy EKIN   =         0.018432
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.82 K)
  nose potential ES     =         3.221734
  nose kinetic   EPS    =         2.107149
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777369 eV

  maximum distance moved by ions :      0.75E-03


 mean value of Nose-termostat <S>:     5.115 mean value of <T> :    21.604
 mean temperature <T/S>/<1/S>  :    21.604

    WAVPRE:  cpu time    0.0348: real time    0.0348
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    5.5430: real time    5.5434


--------------------------------------- Iteration    371(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1722: real time    0.1724
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6115: real time    0.6115
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    0.8483: real time    0.8485

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1016109E-02  (-0.6624548E-02)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6181618 magnetization 

  free energy =  -0.665949909797E+02  energy without entropy=  -0.666049547738E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1696: real time    0.1696
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.7120: real time    0.7120
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0294: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time    0.9686: real time    0.9687

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.3396604E-04  (-0.1256815E-03)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6182435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6203
  0.0175  0.0800  3.1161  3.1161  0.4512  0.4512  0.6211  0.6211  1.0806  1.0806
  1.0012  1.0012  0.7541  0.7541  0.8757  0.8193  1.1492  1.6698  1.6698  1.3540
  1.3540  1.4152  2.7852  1.8658  1.8658  2.6501  2.6501  2.5156  2.5156  2.4798
  2.3942  2.3942  2.3487  2.1772  2.1772  1.9036  1.9036  2.0563  2.0563

  free energy =  -0.665950249457E+02  energy without entropy=  -0.666049074567E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7583: real time    0.7590
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0554
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.0022: real time    1.0030

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.5658031E-05  (-0.7593585E-05)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6182385 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6321
  0.1369  0.0308  1.2211  1.2211  0.6769  0.6769  0.9132  0.9132  0.5374  0.5374
  0.6537  3.1242  0.9478  0.9700  1.3431  1.3431  1.2685  2.7846  2.7846  2.5950
  2.5950  2.0239  2.0239  2.5857  2.4380  2.4380  2.4547  1.6826  2.0157  2.0157
  1.8835  1.8835  2.2397  2.0818  2.0818

  free energy =  -0.665950306038E+02  energy without entropy=  -0.666049130614E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1643: real time    0.1643
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6525: real time    0.6528
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.8988: real time    0.8991

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.5621994E-05  (-0.2321532E-06)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6182415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6261
  3.4160  0.0425  0.0425  0.8722  0.8722  1.3081  1.3081  0.5155  0.5967  0.5967
  0.6443  0.8864  0.8864  2.7998  2.7998  2.5730  2.5186  2.5186  2.4974  2.4974
  2.4528  2.0676  2.0676  2.2539  1.8362  1.8362  2.0618  2.0618  2.0061  2.0061
  1.5876  1.5876  0.9548  1.0495  1.2152  1.3008

  free energy =  -0.665950249818E+02  energy without entropy=  -0.666049076892E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1623
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5023: real time    0.5023
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0269: real time    0.0269
    --------------------------------------------
      LOOP:  cpu time    0.7479: real time    0.7479

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.1893121E-05  (-0.1916486E-07)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6182409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6423
  3.5773  0.0581  0.0581  0.8530  0.8530  0.5495  0.5495  0.6715  0.6715  0.6893
  1.2069  1.2069  0.8650  1.0571  1.0571  2.0445  2.0445  1.1633  1.3001  1.4187
  1.4187  2.7806  2.7806  2.0894  2.0894  1.9313  1.9313  2.0265  2.0265  2.5330
  2.5330  2.5690  2.4941  2.4941  2.3558  2.3558  2.4611

  free energy =  -0.665950268749E+02  energy without entropy=  -0.666049103285E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5668: real time    0.5668
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0295: real time    0.0295
    --------------------------------------------
      LOOP:  cpu time    0.8106: real time    0.8106

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.2229342E-05  (-0.7824365E-08)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6182410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6563
  3.5761  0.0364  0.2528  0.7134  0.7134  0.5502  0.5502  0.7557  0.7557  0.7106
  0.9832  0.9832  1.3268  1.3268  2.8872  2.8872  0.9024  1.7990  1.7990  1.0774
  1.3130  1.7319  1.7319  1.4871  2.0947  2.0947  1.9181  1.9181  2.5874  2.5874
  2.4893  2.4893  2.5236  2.5236  2.1011  2.1011  2.3581  2.3027

  free energy =  -0.665950291042E+02  energy without entropy=  -0.666049132898E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1602: real time    0.1602
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5197: real time    0.5198
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0335: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time    0.7709: real time    0.7709

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2056233E-05  (-0.1346691E-07)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6182412 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6660
  3.7229  0.0312  0.5802  0.5802  1.0298  1.0298  0.5375  0.5375  0.9887  0.9887
  0.6879  0.6879  0.8744  0.8925  1.0665  1.0665  2.9391  1.7017  1.7017  1.8395
  1.8395  1.3787  2.7116  2.7116  1.6414  1.6414  2.1177  2.1177  2.5558  2.5558
  2.4996  2.4996  2.5329  2.3778  2.3175  1.7960  2.0489  2.0489  2.0965

  free energy =  -0.665950311605E+02  energy without entropy=  -0.666049163153E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5437: real time    0.5437
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7051: real time    0.7051

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.8905054E-06  (-0.2970666E-07)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6182412 magnetization 

  free energy =  -0.665950320510E+02  energy without entropy=  -0.666049188308E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0546: real time    0.0546
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1648: real time    0.1648
    STRESS:  cpu time    0.4425: real time    0.4425
    FORCOR:  cpu time    0.1678: real time    0.1678
    FORHAR:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0268: real time    0.0268
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52845

 E6    (eV) :    -0.3640
 E8    (eV) :    -0.1644
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4756.00585  4788.83715 -5631.79699   128.01819    -0.90743     0.94547
  Hartree  4722.00471  4737.82514 -4574.04786    66.18766    -0.41034     0.48445
  E(xc)    -113.60228  -113.65824  -117.78616     0.47781    -0.00235     0.00233
  Local   -9826.31959 -9871.82444  9808.20141  -186.90065     1.27051    -1.41391
  n-local   -17.93532   -19.21676   -20.10866     1.18021     0.00534    -0.00090
  augment    -2.25981    -2.26576    -2.18339    -0.04046     0.00010     0.00010
  Kinetic   440.04433   447.61566   528.21595   -14.27120     0.04466    -0.02122
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25444    -0.20485    -0.00134     0.06032    -0.00006     0.00072
  -------------------------------------------------------------------------------------
  Total     -32.93419   -23.50975    -0.12470    -5.28812     0.00042    -0.00297
  in kB     -94.16710   -67.22027    -0.35654   -15.12006     0.00120    -0.00849
  external pressure =      -53.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =    -53.88 kB
  Total+kin.   -94.125     -67.165      -0.354     -15.108       0.002      -0.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12348591 eV

  energy  without entropy=      -67.13337269  energy(sigma->0) =      -67.12595760
  enthalpy is  TOTEN    =       -67.12345093 eV   P V=        0.00003497

 d Force =-0.1228182E-02[-0.161E-02,-0.842E-03]  d Energy =-0.1233689E-02 0.551E-05
 d Force =-0.5401870E+00[-0.542E+00,-0.538E+00]  d Ewald  =-0.5401873E+00 0.296E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.123451  see above
  kinetic energy EKIN   =         0.016458
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.92 K)
  nose potential ES     =         3.235273
  nose kinetic   EPS    =         2.094373
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777346 eV

  maximum distance moved by ions :      0.59E-03

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0369: real time    0.0369
     LOOP+:  cpu time    7.9040: real time    7.9053


--------------------------------------- Iteration    372(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1629: real time    0.1629
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6464: real time    0.6464
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8722: real time    0.8722

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.6420438E-03  (-0.5860557E-02)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6184469 magnetization 

  free energy =  -0.665943891166E+02  energy without entropy=  -0.666045019837E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6947: real time    0.6947
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0269: real time    0.0269
    --------------------------------------------
      LOOP:  cpu time    0.9361: real time    0.9361

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.2133770E-04  (-0.1095099E-03)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6185189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6799
  3.5688  0.0377  0.9985  0.9985  0.4807  0.4807  0.7004  0.7004  1.1545  1.1545
  2.9727  0.7805  0.9373  0.9373  1.0801  1.1235  2.2337  2.2337  1.5338  1.5338
  2.6381  2.6381  2.5445  2.5445  2.5419  1.6296  1.6296  1.6185  1.8743  1.8743
  2.4012  2.3663  2.2177  2.2177  2.1144  1.9841

  free energy =  -0.665944104543E+02  energy without entropy=  -0.666044470934E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7306: real time    0.7310
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0266: real time    0.0266
    --------------------------------------------
      LOOP:  cpu time    0.9707: real time    0.9711

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.8109309E-05  (-0.6824225E-05)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6185174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6660
  3.6081  0.0410  1.1874  1.1874  0.2954  0.5099  0.5099  0.7219  0.7219  1.0438
  1.0438  0.7639  2.9260  2.3130  2.3130  0.9647  0.9647  1.0772  1.5848  1.5848
  1.4226  1.5544  1.5544  2.6616  2.6616  2.5504  2.5504  2.5327  1.8874  1.8874
  2.3620  2.3620  2.2031  2.2031  1.7810  1.9864  2.1188

  free energy =  -0.665944185636E+02  energy without entropy=  -0.666044556757E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1638: real time    0.1638
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6088: real time    0.6090
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0316: real time    0.0316
    --------------------------------------------
      LOOP:  cpu time    0.8618: real time    0.8620

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3395480E-05  (-0.2234834E-06)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6185203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6859
  3.6721  0.0385  3.0752  2.4235  2.4235  0.4832  0.4832  1.4409  1.4409  0.6621
  0.6621  0.6071  1.0467  1.0467  0.9622  0.9622  0.8964  0.8964  1.0758  1.3135
  1.3135  1.5025  1.5025  1.7172  1.8576  1.8576  2.7295  2.5272  2.5272  2.5861
  2.5861  2.5048  2.2979  2.2979  2.3760  2.0140  2.1272  2.1272

  free energy =  -0.665944219591E+02  energy without entropy=  -0.666044576015E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5337: real time    0.5342
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0294: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time    0.7782: real time    0.7787

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.5693594E-05  (-0.3573237E-07)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6185203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6970
  4.1802  0.0387  3.1351  2.4077  2.4077  1.2748  1.2748  0.4583  0.4583  1.0818
  1.0818  0.5904  0.7209  0.7209  0.7325  0.7325  0.9853  0.9853  1.0875  1.1584
  1.5418  1.5418  1.5654  1.5654  2.7272  1.7124  2.6021  2.6021  2.1482  2.1482
  2.5498  2.3497  2.3497  2.4081  2.3698  2.3698  1.9749  1.9749  2.1685

  free energy =  -0.665944276527E+02  energy without entropy=  -0.666044631908E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1579
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5395: real time    0.5397
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0311: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time    0.7853: real time    0.7855

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2460377E-05  (-0.1008779E-07)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6185210 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7251
  4.0146  0.0357  1.6728  1.6728  0.4127  0.5499  0.5499  0.9439  0.9439  0.7951
  0.7951  0.7891  1.1873  1.1873  1.3935  1.3935  1.3483  1.3483  2.3602  2.3602
  2.7922  2.7922  1.7688  1.8879  1.8879  2.4156  2.4156  2.0616  2.0616  2.5330
  2.5330  2.3099  2.3099  2.4575  2.3972

  free energy =  -0.665944301131E+02  energy without entropy=  -0.666044662136E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5161: real time    0.5161
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.7549: real time    0.7549

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2026691E-05  (-0.7139302E-08)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6185217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7255
  4.0069  0.0390  0.4378  0.5251  0.5251  0.8582  0.8582  0.7619  0.7619  0.8410
  1.6881  1.6881  1.3019  1.3019  1.1763  1.1763  2.8207  2.5458  2.5458  1.3204
  1.3939  2.7468  1.7496  1.7496  1.7214  2.5433  2.5433  2.3297  2.3297  2.1069
  2.1069  2.0197  2.3931  2.3931  2.4228  2.3896

  free energy =  -0.665944321398E+02  energy without entropy=  -0.666044680234E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.4957: real time    0.4957
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6560: real time    0.6560

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.7101567E-06  (-0.3224996E-08)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6185217 magnetization 

  free energy =  -0.665944328499E+02  energy without entropy=  -0.666044686399E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0548: real time    0.0548
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1652: real time    0.1652
    STRESS:  cpu time    0.4570: real time    0.4570
    FORCOR:  cpu time    0.1887: real time    0.1887
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0263: real time    0.0263
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52821

 E6    (eV) :    -0.3638
 E8    (eV) :    -0.1644
 % E8        : 31.12
    FORVDW:  cpu time    0.0055: real time    0.0055

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4756.36615  4788.97008 -5631.79996   128.28779    -0.82450     0.84983
  Hartree  4722.17733  4737.99950 -4573.92603    66.46422    -0.37319     0.43878
  E(xc)    -113.61247  -113.66923  -117.79685     0.47810    -0.00213     0.00209
  Local   -9826.80977 -9872.12672  9808.05339  -187.48263     1.15431    -1.27673
  n-local   -17.95563   -19.23368   -20.11997     1.18455     0.00511    -0.00089
  augment    -2.26140    -2.26715    -2.18461    -0.04024     0.00009     0.00010
  Kinetic   440.11715   447.70770   528.27000   -14.28181     0.04059    -0.01616
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25096    -0.20125    -0.00134     0.06131     0.00000     0.00068
  -------------------------------------------------------------------------------------
  Total     -32.84724   -23.43841    -0.12303    -5.32871     0.00028    -0.00230
  in kB     -93.91847   -67.01628    -0.35178   -15.23612     0.00080    -0.00657
  external pressure =      -53.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =    -53.73 kB
  Total+kin.   -93.873     -66.975      -0.349     -15.220       0.002       0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12264268 eV

  energy  without entropy=      -67.13267847  energy(sigma->0) =      -67.12515163
  enthalpy is  TOTEN    =       -67.12260770 eV   P V=        0.00003497

 d Force =-0.8504933E-03[-0.117E-02,-0.527E-03]  d Energy =-0.8432288E-03-0.726E-05
 d Force =-0.4902547E+00[-0.492E+00,-0.488E+00]  d Ewald  =-0.4902547E+00 0.528E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1583


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.122608  see above
  kinetic energy EKIN   =         0.014934
  kin. lattice  EKIN_LAT=         0.000000  (temperature   14.44 K)
  nose potential ES     =         3.248771
  nose kinetic   EPS    =         2.081559
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777344 eV

  maximum distance moved by ions :      0.45E-03

    WAVPRE:  cpu time    0.0358: real time    0.0358
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0378: real time    0.0378
     LOOP+:  cpu time    7.8015: real time    7.8028


--------------------------------------- Iteration    373(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6522: real time    0.6523
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8749: real time    0.8750

 eigenvalue-minimisations  :   182
 total energy-change (2. order) : 0.1262997E-03  (-0.5321172E-02)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6186982 magnetization 

  free energy =  -0.665943058401E+02  energy without entropy=  -0.666045534315E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1691: real time    0.1691
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6960: real time    0.6961
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0536: real time    0.0536
    MIXING:  cpu time    0.0273: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    0.9480: real time    0.9481

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.2306271E-04  (-0.9793410E-04)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6187587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7096
  4.2488  0.0344  3.1875  0.5740  0.5740  0.4144  0.4528  1.0133  1.0133  0.7599
  0.7599  0.8734  0.8767  1.1159  1.1159  1.8238  1.8238  1.4382  1.4382  1.2241
  1.2975  2.0561  2.0561  2.7721  2.6996  1.7698  1.7872  2.4346  2.4346  2.0027
  2.1407  2.1407  2.5847  2.4686  2.4471  2.3753  2.3753  2.3599

  free energy =  -0.665943289028E+02  energy without entropy=  -0.666045020581E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1626: real time    0.1626
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7345: real time    0.7346
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.9831: real time    0.9832

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.9136488E-05  (-0.6509714E-05)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6187599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6953
  4.2782  3.4176  0.0329  0.5730  0.5730  1.1416  1.1416  0.4849  0.4849  0.5186
  0.7277  0.7277  0.9140  0.9140  1.1062  1.1062  2.0516  2.0516  1.7989  1.7989
  1.4266  1.4266  1.2039  1.3132  2.6976  2.6606  2.6606  2.1580  2.1580  2.4451
  2.4451  2.4635  2.4635  2.4446  2.3447  2.3447  1.7189  1.9165  1.9800

  free energy =  -0.665943380393E+02  energy without entropy=  -0.666045121540E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6366: real time    0.6367
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7967: real time    0.7968

 eigenvalue-minimisations  :   180
 total energy-change (2. order) : 0.1776966E-06  (-0.1675276E-06)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6187599 magnetization 

  free energy =  -0.665943378616E+02  energy without entropy=  -0.666045119608E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0540: real time    0.0540
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1630: real time    0.1630
    STRESS:  cpu time    0.4512: real time    0.4512
    FORCOR:  cpu time    0.1701: real time    0.1701
    FORHAR:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0267: real time    0.0267
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52799

 E6    (eV) :    -0.3637
 E8    (eV) :    -0.1643
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4756.84015  4788.92425 -5631.80314   128.67070    -0.74052     0.75091
  Hartree  4722.35393  4738.12362 -4573.82032    66.75123    -0.33534     0.39092
  E(xc)    -113.62071  -113.67928  -117.80604     0.47877    -0.00190     0.00184
  Local   -9827.40103 -9872.22506  9807.92618  -188.16779     1.03632    -1.13388
  n-local   -17.97354   -19.24838   -20.12978     1.18886     0.00485    -0.00089
  augment    -2.26284    -2.26824    -2.18565    -0.04012     0.00008     0.00010
  Kinetic   440.15999   447.80489   528.31541   -14.30974     0.03651    -0.01132
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.24787    -0.19802    -0.00134     0.06210     0.00005     0.00064
  -------------------------------------------------------------------------------------
  Total     -32.76956   -23.38387    -0.12235    -5.36598     0.00004    -0.00168
  in kB     -93.69639   -66.86034    -0.34983   -15.34267     0.00012    -0.00479
  external pressure =      -53.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =    -53.61 kB
  Total+kin.   -93.648     -66.829      -0.347     -15.326       0.000       0.003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12232811 eV

  energy  without entropy=      -67.13250221  energy(sigma->0) =      -67.12487164
  enthalpy is  TOTEN    =       -67.12229314 eV   P V=        0.00003497

 d Force =-0.3138111E-03[-0.604E-03,-0.239E-04]  d Energy =-0.3145661E-03 0.755E-06
 d Force =-0.4249984E+00[-0.427E+00,-0.423E+00]  d Ewald  =-0.4249979E+00-0.546E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.122293  see above
  kinetic energy EKIN   =         0.013994
  kin. lattice  EKIN_LAT=         0.000000  (temperature   13.53 K)
  nose potential ES     =         3.262228
  nose kinetic   EPS    =         2.068729
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777342 eV

  maximum distance moved by ions :      0.45E-03

    WAVPRE:  cpu time    0.0352: real time    0.0352
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time    4.7623: real time    4.7628


--------------------------------------- Iteration    374(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1621: real time    0.1621
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6677: real time    0.6677
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8935: real time    0.8935

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.4053471E-03  (-0.5037805E-02)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6189045 magnetization 

  free energy =  -0.665947433864E+02  energy without entropy=  -0.666051038791E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1656: real time    0.1656
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6962: real time    0.6962
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0245: real time    0.0245
    --------------------------------------------
      LOOP:  cpu time    0.9423: real time    0.9423

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.2185066E-04  (-0.9089254E-04)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6189494 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6875
  4.0024  3.3332  0.0388  0.6658  0.6658  0.3420  0.3420  1.0612  1.0612  0.6664
  0.6664  0.7508  0.8691  0.8691  1.0344  1.0344  1.9692  1.9692  2.7108  2.4524
  2.4524  2.5807  2.5807  2.0648  2.0648  2.4680  2.4680  2.3921  2.3921  1.3870
  2.2409  2.1021  1.7729  1.7729  1.6802  1.8247

  free energy =  -0.665947652371E+02  energy without entropy=  -0.666050579746E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1630: real time    0.1630
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7489: real time    0.7495
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.9954: real time    0.9960

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.8412087E-05  (-0.6325209E-05)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6189541 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6621
  3.9863  0.5618  0.5618  0.0391  3.3248  1.0659  1.0659  0.5245  0.5245  0.4721
  0.6301  0.6301  0.7027  0.8663  0.8663  1.0091  2.0760  2.0760  1.2328  1.3162
  1.5886  1.5886  1.9717  1.9717  2.4266  2.4266  2.0391  2.0391  2.6909  2.6151
  2.6151  2.3900  2.3900  2.4610  2.4610  2.2266  2.0628

  free energy =  -0.665947736491E+02  energy without entropy=  -0.666050665212E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1613: real time    0.1613
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5843: real time    0.5844
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7477: real time    0.7478

 eigenvalue-minimisations  :   162
 total energy-change (2. order) :-0.9639793E-06  (-0.1690018E-06)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6189541 magnetization 

  free energy =  -0.665947746131E+02  energy without entropy=  -0.666050680200E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0546: real time    0.0546
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1632: real time    0.1632
    STRESS:  cpu time    0.4450: real time    0.4450
    FORCOR:  cpu time    0.1704: real time    0.1704
    FORHAR:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0269: real time    0.0269
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52780

 E6    (eV) :    -0.3636
 E8    (eV) :    -0.1642
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4757.40755  4788.70755 -5631.80642   129.16111    -0.65599     0.64937
  Hartree  4722.52893  4738.19676 -4573.73392    67.04338    -0.29707     0.34130
  E(xc)    -113.62669  -113.68799  -117.81340     0.47983    -0.00166     0.00159
  Local   -9828.07020 -9872.12550  9807.82393  -188.94446     0.91730    -0.98649
  n-local   -17.98857   -19.26028   -20.13780     1.19308     0.00453    -0.00092
  augment    -2.26408    -2.26900    -2.18649    -0.04010     0.00007     0.00010
  Kinetic   440.17272   447.90397   528.35147   -14.35500     0.03249    -0.00669
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.24528    -0.19530    -0.00134     0.06264     0.00010     0.00059
  -------------------------------------------------------------------------------------
  Total     -32.70326   -23.34744    -0.12161    -5.39953    -0.00024    -0.00114
  in kB     -93.50681   -66.75617    -0.34773   -15.43860    -0.00069    -0.00327
  external pressure =      -53.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =    -53.51 kB
  Total+kin.   -93.456     -66.731      -0.345     -15.423      -0.001       0.005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12257815 eV

  energy  without entropy=      -67.13287156  energy(sigma->0) =      -67.12515151
  enthalpy is  TOTEN    =       -67.12254318 eV   P V=        0.00003497

 d Force = 0.2516560E-03[-0.388E-04, 0.542E-03]  d Energy = 0.2500421E-03 0.161E-05
 d Force =-0.3474167E+00[-0.349E+00,-0.346E+00]  d Ewald  =-0.3474155E+00-0.117E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1648: real time    0.1648


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.122543  see above
  kinetic energy EKIN   =         0.013641
  kin. lattice  EKIN_LAT=         0.000000  (temperature   13.19 K)
  nose potential ES     =         3.275643
  nose kinetic   EPS    =         2.055912
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777348 eV

  maximum distance moved by ions :      0.44E-03

    WAVPRE:  cpu time    0.0356: real time    0.0356
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    4.7394: real time    4.7402


--------------------------------------- Iteration    375(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1623
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6759: real time    0.6759
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.9016: real time    0.9017

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.8272531E-03  (-0.4992893E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6190606 magnetization 

  free energy =  -0.665956009022E+02  energy without entropy=  -0.666060520135E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1623
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7228: real time    0.7229
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.9715: real time    0.9715

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.2835944E-04  (-0.8997175E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6190910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6387
  3.8888  3.5597  0.0396  1.0698  1.0698  0.3704  0.3704  0.5489  0.5489  1.0938
  1.0938  0.5896  0.7300  0.7300  0.7192  0.8848  0.8848  0.9032  2.0726  2.0726
  1.2092  1.3626  1.3626  2.4364  2.4364  2.0812  2.0812  1.8204  1.8204  2.7184
  2.5917  2.5917  2.4402  2.4402  2.3945  2.3945  2.1703  2.1703  2.1481

  free energy =  -0.665956292616E+02  energy without entropy=  -0.666060201615E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7330: real time    0.7334
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.9769: real time    0.9774

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.8049264E-05  (-0.5424210E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6190968 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6284
  3.8235  0.9832  0.9832  3.2084  0.0398  0.4156  0.4156  1.0723  1.0723  0.5309
  0.6688  0.6688  0.9662  0.9662  0.8767  0.8767  0.9248  2.5257  2.5257  1.0657
  2.6476  2.6476  2.4378  2.4378  2.0520  2.0520  1.7277  1.7277  2.4858  2.3373
  2.1890  2.1890  2.0630  1.6570  1.7317

  free energy =  -0.665956373109E+02  energy without entropy=  -0.666060297193E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1623
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5942: real time    0.5945
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7585: real time    0.7588

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.5203610E-06  (-0.1614601E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6190968 magnetization 

  free energy =  -0.665956367906E+02  energy without entropy=  -0.666060292378E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0545: real time    0.0545
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1674: real time    0.1674
    STRESS:  cpu time    0.4407: real time    0.4409
    FORCOR:  cpu time    0.1690: real time    0.1690
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0284: real time    0.0284
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52766

 E6    (eV) :    -0.3635
 E8    (eV) :    -0.1642
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4758.04636  4788.33301 -5631.80969   129.74873    -0.57129     0.54591
  Hartree  4722.69559  4738.21732 -4573.66816    67.33247    -0.25868     0.29036
  E(xc)    -113.63032  -113.69521  -117.81880     0.48124    -0.00143     0.00134
  Local   -9828.79111 -9871.83707  9807.74811  -189.79403     0.79797    -0.83570
  n-local   -18.00032   -19.26909   -20.14376     1.19709     0.00417    -0.00095
  augment    -2.26508    -2.26940    -2.18711    -0.04018     0.00006     0.00010
  Kinetic   440.15577   448.00171   528.37665   -14.41646     0.02856    -0.00237
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.24326    -0.19321    -0.00134     0.06290     0.00014     0.00054
  -------------------------------------------------------------------------------------
  Total     -32.65002   -23.32958    -0.12174    -5.42823    -0.00050    -0.00078
  in kB     -93.35459   -66.70510    -0.34809   -15.52066    -0.00142    -0.00223
  external pressure =      -53.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =    -53.44 kB
  Total+kin.   -93.302     -66.682      -0.345     -15.509      -0.003       0.006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12329302 eV

  energy  without entropy=      -67.13368547  energy(sigma->0) =      -67.12589113
  enthalpy is  TOTEN    =       -67.12325805 eV   P V=        0.00003497

 d Force = 0.7182219E-03[ 0.398E-03, 0.104E-02]  d Energy = 0.7148686E-03 0.335E-05
 d Force =-0.2610057E+00[-0.262E+00,-0.260E+00]  d Ewald  =-0.2610044E+00-0.127E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1602: real time    0.1603


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.123258  see above
  kinetic energy EKIN   =         0.013755
  kin. lattice  EKIN_LAT=         0.000000  (temperature   13.30 K)
  nose potential ES     =         3.289016
  nose kinetic   EPS    =         2.043130
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777356 eV

  maximum distance moved by ions :      0.48E-03

    WAVPRE:  cpu time    0.0360: real time    0.0360
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0371: real time    0.0371
     LOOP+:  cpu time    4.7646: real time    4.7656


--------------------------------------- Iteration    376(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1604
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6712: real time    0.6714
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8950: real time    0.8952

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.1045706E-02  (-0.5121768E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6191626 magnetization 

  free energy =  -0.665966830171E+02  energy without entropy=  -0.666072085860E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1771: real time    0.1771
    SETDIJ:  cpu time    0.0062: real time    0.0062
     EDDAV:  cpu time    0.7537: real time    0.7542
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0270: real time    0.0270
    --------------------------------------------
      LOOP:  cpu time    1.0197: real time    1.0203

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.3816169E-04  (-0.9354166E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6191814 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6146
  3.9846  3.6362  0.0280  0.7746  0.7746  0.5558  0.5558  1.2662  1.2662  0.5092
  0.5778  0.5778  0.7380  0.7380  1.0818  1.0818  0.9628  0.9628  0.8837  1.1405
  2.5128  2.5128  2.6322  2.6322  1.9241  1.9241  2.4821  2.4062  2.4062  2.3420
  2.0923  2.0923  1.8174  1.8174  2.1109  2.0600  1.8785

  free energy =  -0.665967211788E+02  energy without entropy=  -0.666071953616E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1650: real time    0.1650
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7230: real time    0.7235
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.9733: real time    0.9739

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.6115817E-05  (-0.4728379E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6191847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5985
  3.9885  3.6543  0.0249  0.9451  0.9451  1.2034  1.2034  0.4692  0.4692  0.4878
  0.6873  0.6873  0.6339  0.7324  0.7324  0.9456  0.9456  1.0762  1.0762  0.8834
  1.1234  2.4848  2.4848  2.6438  2.6438  1.9729  1.9729  2.3532  2.3532  2.4835
  2.3834  2.3834  2.0723  2.0723  2.0428  1.8442  1.8442  1.7936

  free energy =  -0.665967272946E+02  energy without entropy=  -0.666072021724E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1628: real time    0.1628
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6291: real time    0.6293
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7939: real time    0.7941

 eigenvalue-minimisations  :   180
 total energy-change (2. order) :-0.2032680E-06  (-0.1561450E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6191847 magnetization 

  free energy =  -0.665967274979E+02  energy without entropy=  -0.666072022049E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1669: real time    0.1669
    STRESS:  cpu time    0.4396: real time    0.4396
    FORCOR:  cpu time    0.1673: real time    0.1673
    FORHAR:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0281: real time    0.0281
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52755

 E6    (eV) :    -0.3634
 E8    (eV) :    -0.1642
 % E8        : 31.12
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4758.73378  4787.81807 -5631.81282   130.41924    -0.48669     0.44127
  Hartree  4722.84877  4738.18842 -4573.62585    67.61314    -0.22031     0.23842
  E(xc)    -113.63146  -113.70061  -117.82199     0.48300    -0.00119     0.00109
  Local   -9829.53870 -9871.37802  9807.70229  -190.69804     0.67878    -0.68255
  n-local   -18.00870   -19.27448   -20.14772     1.20091     0.00377    -0.00099
  augment    -2.26583    -2.26945    -2.18748    -0.04035     0.00006     0.00009
  Kinetic   440.11165   448.09399   528.39166   -14.49388     0.02471     0.00162
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.24183    -0.19181    -0.00134     0.06288     0.00017     0.00048
  -------------------------------------------------------------------------------------
  Total     -32.60995   -23.33153    -0.12090    -5.45312    -0.00070    -0.00056
  in kB     -93.24002   -66.71069    -0.34568   -15.59182    -0.00201    -0.00159
  external pressure =      -53.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =    -53.41 kB
  Total+kin.   -93.188     -66.686      -0.343     -15.585      -0.004       0.007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12428024 eV

  energy  without entropy=      -67.13475495  energy(sigma->0) =      -67.12689892
  enthalpy is  TOTEN    =       -67.12424527 eV   P V=        0.00003497

 d Force = 0.9887943E-03[ 0.619E-03, 0.136E-02]  d Energy = 0.9872166E-03 0.158E-05
 d Force =-0.1693495E+00[-0.171E+00,-0.168E+00]  d Ewald  =-0.1693483E+00-0.125E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1615: real time    0.1615


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.124245  see above
  kinetic energy EKIN   =         0.014128
  kin. lattice  EKIN_LAT=         0.000000  (temperature   13.66 K)
  nose potential ES     =         3.302348
  nose kinetic   EPS    =         2.030401
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777369 eV

  maximum distance moved by ions :      0.56E-03

    WAVPRE:  cpu time    0.0363: real time    0.0363
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0378: real time    0.0378
     LOOP+:  cpu time    4.8398: real time    4.8413


--------------------------------------- Iteration    377(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1642: real time    0.1643
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6924: real time    0.6925
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0564: real time    0.0565
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.9221: real time    0.9222

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.1018728E-02  (-0.5327362E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6192079 magnetization 

  free energy =  -0.665977460226E+02  energy without entropy=  -0.666083406056E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7279: real time    0.7279
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0307: real time    0.0307
    --------------------------------------------
      LOOP:  cpu time    0.9747: real time    0.9748

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.4612176E-04  (-0.9753271E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6192179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5890
  3.5390  1.6988  1.6988  0.0246  0.5074  0.5074  0.6405  0.6405  0.5035  0.5763
  0.5763  0.9481  0.9481  0.6804  0.7771  1.2077  1.2077  1.0268  1.3816  1.9466
  1.9466  1.6823  2.6149  2.6149  2.2480  2.2480  2.7373  1.8458  2.4145  2.4145
  2.5488  2.5115  2.1327  2.2566  2.3600

  free energy =  -0.665977921444E+02  energy without entropy=  -0.666083437575E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1636: real time    0.1638
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7546: real time    0.7551
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0552
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    1.0004: real time    1.0012

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.5128253E-05  (-0.4941204E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6192170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5783
  3.5318  1.7280  1.7280  0.0251  0.6138  0.6138  0.4906  0.4906  0.5260  0.5260
  0.7046  0.7046  0.9738  0.9738  0.6824  0.8231  1.4035  1.4035  1.2791  1.2791
  2.8027  2.6056  2.6056  1.5348  1.9490  1.9490  1.8486  2.2383  2.2383  2.5152
  2.4937  2.4302  2.4302  2.1125  2.2042  2.3594

  free energy =  -0.665977972727E+02  energy without entropy=  -0.666083475817E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1637: real time    0.1638
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5986: real time    0.5986
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    0.8462: real time    0.8462

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1304240E-05  (-0.1587333E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6192175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5792
  3.6379  1.6240  1.6240  0.0239  0.4893  0.4893  0.7014  0.7014  0.9585  0.9585
  0.7977  0.7977  0.5390  0.5390  0.6446  0.6600  0.8366  1.2757  1.2757  2.5967
  2.5967  1.9182  1.9182  1.5088  1.7036  1.7036  2.6711  2.3249  2.3249  2.5389
  2.5389  2.4896  2.3806  2.3806  2.1469  2.1469  1.9677

  free energy =  -0.665977985769E+02  energy without entropy=  -0.666083499437E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1731: real time    0.1732
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5227: real time    0.5227
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6978: real time    0.6979

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2719034E-06  (-0.2121561E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6192175 magnetization 

  free energy =  -0.665977988488E+02  energy without entropy=  -0.666083504357E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0545: real time    0.0545
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1616: real time    0.1617
    STRESS:  cpu time    0.4436: real time    0.4436
    FORCOR:  cpu time    0.1702: real time    0.1702
    FORHAR:  cpu time    0.0428: real time    0.0428
    MIXING:  cpu time    0.0266: real time    0.0266
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52750

 E6    (eV) :    -0.3634
 E8    (eV) :    -0.1641
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.44680  4787.18380 -5631.81572   131.15514    -0.40240     0.33624
  Hartree  4722.98458  4738.11161 -4573.60704    67.87851    -0.18216     0.18596
  E(xc)    -113.63023  -113.70416  -117.82306     0.48503    -0.00096     0.00084
  Local   -9830.28891 -9870.76723  9807.68553  -191.63404     0.56023    -0.52826
  n-local   -18.01349   -19.27626   -20.14944     1.20451     0.00333    -0.00101
  augment    -2.26632    -2.26917    -2.18762    -0.04061     0.00005     0.00009
  Kinetic   440.04319   448.17796   528.39558   -14.58521     0.02091     0.00525
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.24103    -0.19114    -0.00134     0.06256     0.00020     0.00041
  -------------------------------------------------------------------------------------
  Total     -32.58306   -23.35224    -0.12075    -5.47411    -0.00079    -0.00050
  in kB     -93.16313   -66.76990    -0.34527   -15.65186    -0.00227    -0.00142
  external pressure =      -53.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =    -53.40 kB
  Total+kin.   -93.113     -66.741      -0.342     -15.651      -0.005       0.007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12529418 eV

  energy  without entropy=      -67.13584576  energy(sigma->0) =      -67.12793207
  enthalpy is  TOTEN    =       -67.12525920 eV   P V=        0.00003497

 d Force = 0.1017085E-02[ 0.594E-03, 0.144E-02]  d Energy = 0.1013937E-02 0.315E-05
 d Force =-0.7584923E-01[-0.772E-01,-0.745E-01]  d Ewald  =-0.7584872E-01-0.517E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1621: real time    0.1621


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.125259  see above
  kinetic energy EKIN   =         0.014514
  kin. lattice  EKIN_LAT=         0.000000  (temperature   14.04 K)
  nose potential ES     =         3.315638
  nose kinetic   EPS    =         2.017730
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777378 eV

  maximum distance moved by ions :      0.62E-03

    WAVPRE:  cpu time    0.0360: real time    0.0360
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0371: real time    0.0371
     LOOP+:  cpu time    5.5953: real time    5.5965


--------------------------------------- Iteration    378(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1605
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6992: real time    0.6993
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.9235: real time    0.9236

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.7645479E-03  (-0.5509263E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6191955 magnetization 

  free energy =  -0.665985631248E+02  energy without entropy=  -0.666092302596E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1582
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7477: real time    0.7481
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0287: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time    0.9918: real time    0.9922

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.5574313E-04  (-0.9986591E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6191983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5608
  3.6491  1.7324  1.7324  0.0190  0.4860  0.4860  0.5913  0.5913  0.7414  0.7414
  0.4919  0.5543  1.0572  1.0572  0.6933  0.6933  0.8448  0.8448  1.0871  1.0871
  1.9075  1.9075  2.4948  2.4948  2.6587  2.6587  2.6573  2.3049  2.3049  2.4723
  2.4376  2.4376  1.4094  1.6251  2.1861  2.1131  1.8371  1.8371  1.9444

  free energy =  -0.665986188679E+02  energy without entropy=  -0.666092506281E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1630: real time    0.1630
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7282: real time    0.7287
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.9759: real time    0.9763

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.4012581E-05  (-0.4884486E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6191941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5461
  3.0301  2.5279  2.5279  2.6601  2.6601  2.2165  2.2165  2.5445  2.4120  2.2567
  2.2567  2.1954  2.1954  2.2293  1.3914  1.3914  0.0431  0.3882  0.3882  0.5155
  0.5155  0.7846  0.7846  1.8443  1.1839  1.1839  1.6087  1.6087  1.4342  1.4342
  0.6067  0.6067  0.7058  0.8815  0.8815

  free energy =  -0.665986228805E+02  energy without entropy=  -0.666092533848E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1579
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6030: real time    0.6030
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7629: real time    0.7629

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.2538236E-06  (-0.1525731E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6191941 magnetization 

  free energy =  -0.665986231343E+02  energy without entropy=  -0.666092532667E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0559: real time    0.0559
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1656: real time    0.1656
    STRESS:  cpu time    0.4390: real time    0.4390
    FORCOR:  cpu time    0.1698: real time    0.1699
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0305: real time    0.0305
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52748

 E6    (eV) :    -0.3633
 E8    (eV) :    -0.1641
 % E8        : 31.12
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4760.16284  4786.45385 -5631.81826   131.93666    -0.31860     0.23158
  Hartree  4723.09905  4737.99215 -4573.61161    68.12374    -0.14433     0.13330
  E(xc)    -113.62665  -113.70572  -117.82199     0.48729    -0.00073     0.00059
  Local   -9831.01810 -9870.03045  9807.69789  -192.58047     0.44254    -0.37389
  n-local   -18.01477   -19.27445   -20.14900     1.20790     0.00286    -0.00103
  augment    -2.26655    -2.26859    -2.18752    -0.04093     0.00005     0.00008
  Kinetic   439.95484   448.25046   528.38942   -14.68863     0.01717     0.00848
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.24083    -0.19120    -0.00134     0.06196     0.00022     0.00034
  -------------------------------------------------------------------------------------
  Total     -32.56783   -23.39159    -0.12005    -5.49248    -0.00082    -0.00054
  in kB     -93.11957   -66.88241    -0.34325   -15.70438    -0.00235    -0.00155
  external pressure =      -53.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =    -53.42 kB
  Total+kin.   -93.073     -66.848      -0.340     -15.709      -0.005       0.006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12610721 eV

  energy  without entropy=      -67.13673734  energy(sigma->0) =      -67.12876474
  enthalpy is  TOTEN    =       -67.12607224 eV   P V=        0.00003497

 d Force = 0.8144113E-03[ 0.348E-03, 0.128E-02]  d Energy = 0.8130354E-03 0.138E-05
 d Force = 0.1646609E-01[ 0.150E-01, 0.180E-01]  d Ewald  = 0.1646538E-01 0.710E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1627: real time    0.1627


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.126072  see above
  kinetic energy EKIN   =         0.014691
  kin. lattice  EKIN_LAT=         0.000000  (temperature   14.21 K)
  nose potential ES     =         3.328886
  nose kinetic   EPS    =         2.005112
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777383 eV

  maximum distance moved by ions :      0.66E-03

    WAVPRE:  cpu time    0.0365: real time    0.0365
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0385: real time    0.0385
     LOOP+:  cpu time    4.8156: real time    4.8168


--------------------------------------- Iteration    379(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2520: real time    0.2532
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.6736: real time    0.6736
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.9894: real time    0.9906

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.3477032E-03  (-0.5582694E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6191279 magnetization 

  free energy =  -0.665989705837E+02  energy without entropy=  -0.666097190860E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1536: real time    0.1536
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7403: real time    0.7406
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.9786: real time    0.9789

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.5908510E-04  (-0.1000719E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6191250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5303
  3.1209  2.5587  2.5587  2.3778  2.3778  2.6591  2.5417  2.5417  2.4341  2.4341
  2.2974  2.1944  2.1944  0.0282  1.4401  1.4401  1.9149  1.8607  1.7420  1.7420
  0.4140  0.4140  1.0764  1.0764  1.5031  1.4036  0.6997  0.6997  0.6153  0.6153
  1.2397  0.7547  0.7547  0.5803  0.6489  0.8707  0.7976

  free energy =  -0.665990296688E+02  energy without entropy=  -0.666097482155E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1570
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7414: real time    0.7414
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9832: real time    0.9832

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.4097583E-05  (-0.4885574E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6191205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5240
  3.0753  0.0360  2.4581  2.4581  0.4019  0.4019  0.7410  0.7410  1.4757  1.4757
  2.6759  2.3494  2.3494  2.4733  2.4733  2.4678  2.4678  2.2193  2.2193  2.3145
  2.3145  1.2287  1.2287  1.9054  1.7166  1.7166  1.5779  1.4113  1.2581  0.5806
  0.5806  0.7097  0.7097  0.5293  0.9565  0.8498  0.6529  0.7089

  free energy =  -0.665990337663E+02  energy without entropy=  -0.666097515074E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1562
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6364: real time    0.6364
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7945: real time    0.7945

 eigenvalue-minimisations  :   180
 total energy-change (2. order) :-0.3022938E-06  (-0.1548432E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6191205 magnetization 

  free energy =  -0.665990340686E+02  energy without entropy=  -0.666097521161E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1643: real time    0.1643
    STRESS:  cpu time    0.4335: real time    0.4335
    FORCOR:  cpu time    0.1684: real time    0.1684
    FORHAR:  cpu time    0.0476: real time    0.0476
    MIXING:  cpu time    0.0289: real time    0.0289
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52752

 E6    (eV) :    -0.3634
 E8    (eV) :    -0.1641
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4760.86019  4785.65352 -5631.82038   132.74268    -0.23545     0.12808
  Hartree  4723.18901  4737.83445 -4573.63756    68.34534    -0.10696     0.08090
  E(xc)    -113.62097  -113.70537  -117.81897     0.48969    -0.00051     0.00035
  Local   -9831.70413 -9869.19340  9807.73640  -193.51583     0.32609    -0.22068
  n-local   -18.01273   -19.26912   -20.14640     1.21108     0.00235    -0.00103
  augment    -2.26651    -2.26775    -2.18721    -0.04130     0.00005     0.00008
  Kinetic   439.85139   448.30906   528.37298   -14.80132     0.01349     0.01133
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.24121    -0.19195    -0.00134     0.06110     0.00023     0.00027
  -------------------------------------------------------------------------------------
  Total     -32.56261   -23.44821    -0.12013    -5.50855    -0.00072    -0.00071
  in kB     -93.10465   -67.04429    -0.34349   -15.75033    -0.00206    -0.00203
  external pressure =      -53.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =    -53.47 kB
  Total+kin.   -93.063     -67.005      -0.340     -15.760      -0.005       0.005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12655130 eV

  energy  without entropy=      -67.13726935  energy(sigma->0) =      -67.12923082
  enthalpy is  TOTEN    =       -67.12651633 eV   P V=        0.00003497

 d Force = 0.4447556E-03[-0.416E-04, 0.931E-03]  d Energy = 0.4440922E-03 0.663E-06
 d Force = 0.1050944E+00[ 0.103E+00, 0.107E+00]  d Ewald  = 0.1050928E+00 0.157E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1586


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.126516  see above
  kinetic energy EKIN   =         0.014506
  kin. lattice  EKIN_LAT=         0.000000  (temperature   14.03 K)
  nose potential ES     =         3.342093
  nose kinetic   EPS    =         1.992534
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777383 eV

  maximum distance moved by ions :      0.66E-03

    WAVPRE:  cpu time    0.0360: real time    0.0360
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time    4.8971: real time    4.8986


--------------------------------------- Iteration    380(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6828: real time    0.6904
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0564: real time    0.0564
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.9062: real time    0.9138

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.1309225E-03  (-0.5497440E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6190111 magnetization 

  free energy =  -0.665989028439E+02  energy without entropy=  -0.666097430252E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1568: real time    0.1568
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7274: real time    0.7274
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0273: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    0.9675: real time    0.9675

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.5884603E-04  (-0.9674084E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6190019 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5908
  3.3712  0.4744  0.4744  0.3815  0.3815  1.5251  1.5251  0.7415  0.7415  0.7302
  0.7302  0.5879  0.7077  0.8407  0.8407  1.2275  1.2275  1.2376  1.2797  2.3985
  2.3985  2.6164  2.6164  1.7972  1.7972  1.8736  2.6053  2.2133  2.2133  2.5011
  2.4524  2.4524  2.3964  2.1217  2.1986

  free energy =  -0.665989616899E+02  energy without entropy=  -0.666097776499E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7226: real time    0.7226
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0268: real time    0.0268
    --------------------------------------------
      LOOP:  cpu time    0.9675: real time    0.9675

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.2046725E-05  (-0.4725299E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6189976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5989
  3.3611  0.4693  0.4693  0.3979  0.3979  0.7401  0.7401  1.4479  1.4479  0.7678
  0.7678  0.5879  0.7129  0.7129  0.8450  1.1823  1.1823  1.2558  1.3095  2.4121
  2.4121  2.5901  2.5901  1.7592  1.8858  1.8858  1.8765  2.5241  2.5241  2.2141
  2.2141  2.5333  2.4901  2.4122  2.2179  2.2248

  free energy =  -0.665989637366E+02  energy without entropy=  -0.666097769806E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1608
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6171: real time    0.6171
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7798: real time    0.7798

 eigenvalue-minimisations  :   174
 total energy-change (2. order) :-0.4609856E-06  (-0.1838144E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6189976 magnetization 

  free energy =  -0.665989641976E+02  energy without entropy=  -0.666097758277E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0558: real time    0.0558
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1667: real time    0.1667
    STRESS:  cpu time    0.4412: real time    0.4412
    FORCOR:  cpu time    0.1696: real time    0.1696
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0253: real time    0.0253
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52759

 E6    (eV) :    -0.3634
 E8    (eV) :    -0.1642
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.51860  4784.80881 -5631.82199   133.55174    -0.15316     0.02648
  Hartree  4723.25066  4737.64617 -4573.68191    68.54070    -0.07013     0.02916
  E(xc)    -113.61315  -113.70294  -117.81424     0.49211    -0.00032     0.00013
  Local   -9832.32483 -9868.28675  9807.79642  -194.42054     0.21106    -0.06976
  n-local   -18.00761   -19.26014   -20.14146     1.21407     0.00181    -0.00103
  augment    -2.26620    -2.26671    -2.18675    -0.04171     0.00004     0.00007
  Kinetic   439.73935   448.35083   528.34614   -14.92122     0.00987     0.01376
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.24211    -0.19335    -0.00134     0.06002     0.00024     0.00020
  -------------------------------------------------------------------------------------
  Total     -32.56293   -23.52173    -0.12277    -5.52483    -0.00058    -0.00099
  in kB     -93.10557   -67.25452    -0.35102   -15.79686    -0.00165    -0.00282
  external pressure =      -53.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =    -53.54 kB
  Total+kin.   -93.070     -67.211      -0.348     -15.808      -0.004       0.004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12655552 eV

  energy  without entropy=      -67.13736715  energy(sigma->0) =      -67.12925843
  enthalpy is  TOTEN    =       -67.12652055 eV   P V=        0.00003497

 d Force = 0.6348015E-05[-0.473E-03, 0.485E-03]  d Energy = 0.4217197E-05 0.213E-05
 d Force = 0.1879141E+00[ 0.186E+00, 0.190E+00]  d Ewald  = 0.1879118E+00 0.234E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1598


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.126521  see above
  kinetic energy EKIN   =         0.013909
  kin. lattice  EKIN_LAT=         0.000000  (temperature   13.45 K)
  nose potential ES     =         3.355258
  nose kinetic   EPS    =         1.979978
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777375 eV

  maximum distance moved by ions :      0.66E-03


 mean value of Nose-termostat <S>:     5.333 mean value of <T> :    13.977
 mean temperature <T/S>/<1/S>  :    13.980

    WAVPRE:  cpu time    0.0353: real time    0.0353
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0376: real time    0.0376
     LOOP+:  cpu time    4.7750: real time    4.7826


--------------------------------------- Iteration    381(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1669: real time    0.1669
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6832: real time    0.6832
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.9137: real time    0.9138

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.5639795E-03  (-0.5251757E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6188502 magnetization 

  free energy =  -0.665983997572E+02  energy without entropy=  -0.666093339129E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7404: real time    0.7404
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0344: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time    0.9921: real time    0.9921

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.5006041E-04  (-0.9066625E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6188342 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5960
  3.5110  2.7040  2.5947  2.5947  2.3665  2.3665  1.5708  1.5708  2.5540  2.3919
  2.3919  2.4996  2.4248  2.3693  2.2255  2.2255  1.8774  1.8774  1.9707  1.9038
  1.6667  0.8167  0.8167  0.6639  0.6639  0.3986  0.3986  0.5500  0.5500  1.1670
  1.1670  0.8765  0.8765  1.0878  0.9578  0.7168  0.6259  0.6566

  free energy =  -0.665984498176E+02  energy without entropy=  -0.666093692559E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1633: real time    0.1633
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7108: real time    0.7112
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0535: real time    0.0535
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.9587: real time    0.9590

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.6838092E-05  (-0.4371085E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6188305 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5842
  3.5112  2.6477  2.6477  2.3757  2.3757  2.6539  1.6095  1.6095  2.5451  2.5120
  2.4099  2.4099  2.3780  2.4003  2.2227  2.2227  1.9740  1.9740  1.8807  1.8807
  1.6894  0.9912  0.9912  0.3018  0.4642  0.4642  0.6696  0.6696  0.5569  0.5569
  1.1679  1.1679  0.8748  0.8748  0.6228  0.7132  0.7132  1.0902  0.9629

  free energy =  -0.665984566557E+02  energy without entropy=  -0.666093755998E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1626: real time    0.1626
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6191: real time    0.6191
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.8639: real time    0.8639

 eigenvalue-minimisations  :   180
 total energy-change (2. order) :-0.3225484E-05  (-0.1424099E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6188293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5847
  3.0312  3.0312  2.5374  2.5374  0.5292  0.5292  0.4451  0.4451  2.5681  2.4923
  2.4923  2.3444  2.3444  2.3410  2.0720  2.0720  2.1673  2.1673  0.8178  0.8178
  1.0242  1.0242  0.5363  1.7937  1.7937  1.0836  1.0836  0.6889  0.7893  0.9001
  1.2606  1.2606  1.7829  1.3311  1.3311

  free energy =  -0.665984598812E+02  energy without entropy=  -0.666093792313E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1667: real time    0.1667
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5260: real time    0.5260
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.7739: real time    0.7740

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2390923E-05  (-0.2391402E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6188301 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5864
  3.0131  3.0131  0.5534  0.5534  0.3529  0.8081  0.8081  0.6271  0.6271  1.0332
  1.0332  0.7005  0.7005  0.8721  0.8721  1.3268  1.3268  1.1283  1.1283  1.2501
  1.5407  2.5242  2.5242  1.8838  1.8838  2.0923  2.0923  2.5599  2.4967  2.4967
  2.3748  2.3748  1.8057  2.1478  2.3154  2.2700

  free energy =  -0.665984622721E+02  energy without entropy=  -0.666093821765E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1568: real time    0.1568
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5366: real time    0.5367
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6954: real time    0.6955

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.7739845E-06  (-0.1155004E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6188301 magnetization 

  free energy =  -0.665984630461E+02  energy without entropy=  -0.666093836462E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0549: real time    0.0549
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1616: real time    0.1616
    STRESS:  cpu time    0.4417: real time    0.4417
    FORCOR:  cpu time    0.1697: real time    0.1697
    FORHAR:  cpu time    0.0445: real time    0.0445
    MIXING:  cpu time    0.0276: real time    0.0276
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52770

 E6    (eV) :    -0.3635
 E8    (eV) :    -0.1642
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4762.11949  4783.94561 -5631.82306   134.34280    -0.07197    -0.07252
  Hartree  4723.29072  4737.42410 -4573.74792    68.69821    -0.03409    -0.02153
  E(xc)    -113.60417  -113.69913  -117.80769     0.49468    -0.00010    -0.00009
  Local   -9832.87536 -9867.32587  9807.88363  -195.26125     0.09820     0.07780
  n-local   -17.99926   -19.24879   -20.13505     1.21656     0.00126    -0.00100
  augment    -2.26566    -2.26541    -2.18602    -0.04214     0.00004     0.00006
  Kinetic   439.61620   448.37608   528.31186   -15.04139     0.00626     0.01584
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.24347    -0.19530    -0.00134     0.05874     0.00025     0.00012
  -------------------------------------------------------------------------------------
  Total     -32.57917   -23.60636    -0.12324    -5.53378    -0.00016    -0.00133
  in kB     -93.15201   -67.49650    -0.35238   -15.82247    -0.00045    -0.00379
  external pressure =      -53.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =    -53.64 kB
  Total+kin.   -93.124     -67.451      -0.349     -15.835      -0.002       0.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12616460 eV

  energy  without entropy=      -67.13708520  energy(sigma->0) =      -67.12889475
  enthalpy is  TOTEN    =       -67.12612963 eV   P V=        0.00003497

 d Force =-0.3966612E-03[-0.845E-03, 0.521E-04]  d Energy =-0.3909169E-03-0.574E-05
 d Force = 0.2633883E+00[ 0.262E+00, 0.265E+00]  d Ewald  = 0.2633857E+00 0.262E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1577: real time    0.1577


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.126130  see above
  kinetic energy EKIN   =         0.012948
  kin. lattice  EKIN_LAT=         0.000000  (temperature   12.52 K)
  nose potential ES     =         3.368382
  nose kinetic   EPS    =         1.967429
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777371 eV

  maximum distance moved by ions :      0.70E-03

    WAVPRE:  cpu time    0.0396: real time    0.0396
    FEWALD:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.0406: real time    0.0406
     LOOP+:  cpu time    6.3557: real time    6.3562


--------------------------------------- Iteration    382(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7091: real time    0.7091
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.9348: real time    0.9348

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.8729491E-03  (-0.4871044E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6186551 magnetization 

  free energy =  -0.665975893230E+02  energy without entropy=  -0.666086287345E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1624: real time    0.1624
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8653: real time    0.8653
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0596: real time    0.0596
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.1171: real time    1.1171

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.4476079E-04  (-0.8111747E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6186343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5632
  3.0559  3.0559  2.6031  2.6031  2.4502  2.4502  2.4720  2.4720  2.3567  2.3567
  2.3042  2.2246  2.0991  2.0991  1.9353  1.8750  1.8750  1.4581  1.4581  0.6799
  0.6799  1.4270  1.4270  1.1202  1.1202  0.5273  0.5273  0.4037  0.4037  0.9002
  0.9002  1.0869  1.0869  0.8543  0.8543  0.6084  0.8428  0.7490

  free energy =  -0.665976340837E+02  energy without entropy=  -0.666086671649E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1598
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7716: real time    0.7716
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0296: real time    0.0296
    --------------------------------------------
      LOOP:  cpu time    1.0168: real time    1.0168

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.6604233E-05  (-0.5034215E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6186276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5636
  3.1005  3.1005  2.5902  2.5902  2.4187  2.4187  2.4872  2.4872  2.3581  2.3581
  2.3567  2.1167  2.1167  2.2189  2.0207  1.8630  1.8630  1.5773  1.5773  1.5466
  0.6272  0.6272  0.3921  0.3921  1.0947  1.0947  0.8034  0.8034  1.1271  1.1271
  0.4274  1.3485  0.7277  0.7277  1.0912  0.9913  0.9913  0.6889  0.7310

  free energy =  -0.665976406880E+02  energy without entropy=  -0.666086734333E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1606
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6107: real time    0.6107
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7733: real time    0.7733

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1310773E-06  (-0.1373228E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6186276 magnetization 

  free energy =  -0.665976408191E+02  energy without entropy=  -0.666086726870E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0550: real time    0.0550
    FORLOC:  cpu time    0.0211: real time    0.0211
    FORNL :  cpu time    0.1615: real time    0.1615
    STRESS:  cpu time    0.4366: real time    0.4366
    FORCOR:  cpu time    0.1733: real time    0.1733
    FORHAR:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0313: real time    0.0313
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52784

 E6    (eV) :    -0.3636
 E8    (eV) :    -0.1643
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4762.64716  4783.08862 -5631.82359   135.09566     0.00783    -0.16831
  Hartree  4723.30538  4737.17979 -4573.83038    68.82024     0.00116    -0.07087
  E(xc)    -113.59386  -113.69368  -117.79968     0.49721     0.00010    -0.00031
  Local   -9833.33658 -9866.34602  9807.99068  -196.02586    -0.01241     0.22110
  n-local   -17.98824   -19.23491   -20.12707     1.21874     0.00069    -0.00096
  augment    -2.26489    -2.26396    -2.18514    -0.04258     0.00003     0.00005
  Kinetic   439.49076   448.38221   528.27052   -15.16088     0.00264     0.01761
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.24523    -0.19772    -0.00134     0.05731     0.00025     0.00005
  -------------------------------------------------------------------------------------
  Total     -32.60314   -23.70331    -0.12364    -5.54016     0.00031    -0.00164
  in kB     -93.22054   -67.77371    -0.35351   -15.84070     0.00089    -0.00468
  external pressure =      -53.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -53.76 kB
  Total+kin.   -93.198     -67.728      -0.350     -15.851       0.000      -0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12548271 eV

  energy  without entropy=      -67.13651458  energy(sigma->0) =      -67.12824067
  enthalpy is  TOTEN    =       -67.12544773 eV   P V=        0.00003497

 d Force =-0.6799161E-03[-0.108E-02,-0.280E-03]  d Energy =-0.6818965E-03 0.198E-05
 d Force = 0.3298447E+00[ 0.328E+00, 0.332E+00]  d Ewald  = 0.3298421E+00 0.257E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1579


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.125448  see above
  kinetic energy EKIN   =         0.011756
  kin. lattice  EKIN_LAT=         0.000000  (temperature   11.37 K)
  nose potential ES     =         3.381464
  nose kinetic   EPS    =         1.954873
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777355 eV

  maximum distance moved by ions :      0.72E-03

    WAVPRE:  cpu time    0.0359: real time    0.0359
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0389: real time    0.0389
     LOOP+:  cpu time    5.0034: real time    5.0035


--------------------------------------- Iteration    383(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1568: real time    0.1568
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6419: real time    0.6419
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8619: real time    0.8619

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.9934212E-03  (-0.4419674E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6184295 magnetization 

  free energy =  -0.665966472668E+02  energy without entropy=  -0.666077887244E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1644: real time    0.1644
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.6748: real time    0.6748
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0381: real time    0.0381
    --------------------------------------------
      LOOP:  cpu time    0.9389: real time    0.9389

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.3584906E-04  (-0.7282938E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6183958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5403
  0.3136  0.3136  0.5714  0.5714  1.0052  1.0052  0.9930  0.9930  0.6902  0.6902
  0.7507  0.7507  0.9919  0.9919  2.7299  2.7299  1.1532  1.1532  1.6149  1.6149
  2.2662  2.2662  2.5192  2.5192  2.3774  2.3774  2.4267  2.4267  2.2657  2.2657
  1.6849  1.6849  1.9060  1.9773  1.4433  1.4155

  free energy =  -0.665966831158E+02  energy without entropy=  -0.666078253481E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1570
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7699: real time    0.7699
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0633: real time    0.0633
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.0195: real time    1.0195

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.7105524E-05  (-0.4458651E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6183928 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5270
  0.3350  0.3350  0.6609  0.6609  0.4155  0.8641  0.8641  2.7052  2.7052  2.5410
  2.5410  2.2899  2.2899  2.4541  2.3818  2.3818  2.3293  2.3293  1.1845  1.1845
  0.7141  0.7141  0.7599  0.7599  0.9898  0.9898  2.2831  1.6762  1.6762  1.9876
  1.9876  1.3230  1.3230  1.6467  1.6467  1.4444  1.1228

  free energy =  -0.665966902213E+02  energy without entropy=  -0.666078321674E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1554: real time    0.1554
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6603: real time    0.6603
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.8178: real time    0.8178

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.5827533E-06  (-0.1168043E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6183928 magnetization 

  free energy =  -0.665966908041E+02  energy without entropy=  -0.666078324907E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0549: real time    0.0549
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1739: real time    0.1739
    STRESS:  cpu time    0.4398: real time    0.4398
    FORCOR:  cpu time    0.1686: real time    0.1686
    FORHAR:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0272: real time    0.0272
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52801

 E6    (eV) :    -0.3637
 E8    (eV) :    -0.1643
 % E8        : 31.12
    FORVDW:  cpu time    0.0055: real time    0.0056

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4763.08861  4782.26099 -5631.82358   135.79144     0.08589    -0.26033
  Hartree  4723.29643  4736.91967 -4573.92708    68.90566     0.03558    -0.11857
  E(xc)    -113.58257  -113.68679  -117.79042     0.49964     0.00031    -0.00052
  Local   -9833.69990 -9865.37337  9808.11510  -196.69740    -0.12043     0.35933
  n-local   -17.97516   -19.21910   -20.11782     1.22046     0.00013    -0.00091
  augment    -2.26392    -2.26238    -2.18413    -0.04302     0.00002     0.00004
  Kinetic   439.36713   448.36874   528.22323   -15.27601    -0.00098     0.01910
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.24729    -0.20048    -0.00134     0.05579     0.00025    -0.00002
  -------------------------------------------------------------------------------------
  Total     -32.63432   -23.81036    -0.12367    -5.54344     0.00078    -0.00189
  in kB     -93.30968   -68.07978    -0.35362   -15.85009     0.00223    -0.00539
  external pressure =      -53.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -53.89 kB
  Total+kin.   -93.293     -68.036      -0.350     -15.858       0.003      -0.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12469631 eV

  energy  without entropy=      -67.13583799  energy(sigma->0) =      -67.12748173
  enthalpy is  TOTEN    =       -67.12466133 eV   P V=        0.00003497

 d Force =-0.7843406E-03[-0.113E-02,-0.443E-03]  d Energy =-0.7864016E-03 0.206E-05
 d Force = 0.3861690E+00[ 0.385E+00, 0.388E+00]  d Ewald  = 0.3861673E+00 0.173E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1592


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.124661  see above
  kinetic energy EKIN   =         0.010514
  kin. lattice  EKIN_LAT=         0.000000  (temperature   10.17 K)
  nose potential ES     =         3.394503
  nose kinetic   EPS    =         1.942305
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777340 eV

  maximum distance moved by ions :      0.72E-03

    WAVPRE:  cpu time    0.0408: real time    0.0408
    FEWALD:  cpu time    0.0023: real time    0.0023
    ORTHCH:  cpu time    0.0431: real time    0.0431
     LOOP+:  cpu time    4.8109: real time    4.8109


--------------------------------------- Iteration    384(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1615: real time    0.1615
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6233: real time    0.6233
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.8488: real time    0.8489

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.9085072E-03  (-0.3971894E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6181763 magnetization 

  free energy =  -0.665957817141E+02  energy without entropy=  -0.666070216253E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1667: real time    0.1667
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7001: real time    0.7001
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0554
    MIXING:  cpu time    0.0302: real time    0.0302
    --------------------------------------------
      LOOP:  cpu time    0.9544: real time    0.9544

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.2833861E-04  (-0.6563874E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6181292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5078
  2.6869  2.6869  2.6669  2.5624  2.5624  2.4493  2.4493  2.2705  2.2705  2.3693
  2.3249  2.3249  2.0300  1.9045  1.3766  1.3766  1.6027  1.6027  1.6527  1.6177
  1.6177  0.8397  0.8397  0.2489  0.8482  0.8482  0.3433  0.5394  0.5394  1.2724
  1.2724  0.9738  0.9738  0.6600  0.6600  0.8256  0.8256  1.0525  0.8338

  free energy =  -0.665958100527E+02  energy without entropy=  -0.666070577575E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1837: real time    0.1837
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.8020: real time    0.8020
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.0706: real time    1.0706

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.6678596E-05  (-0.3979245E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6181293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5237
  0.9051  0.9051  0.2477  0.4126  0.4126  1.0516  1.0516  0.6210  0.6210  0.9307
  0.9307  0.6804  0.8809  0.8809  1.3780  1.3780  2.7716  2.7716  1.6287  1.6287
  1.3319  1.5448  1.5448  2.0646  2.0646  2.4208  2.4208  2.4989  2.4989  2.2665
  2.2665  2.3019  1.9285  2.0441  2.0441

  free energy =  -0.665958167313E+02  energy without entropy=  -0.666070638108E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1636: real time    0.1636
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.5763: real time    0.5763
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7423: real time    0.7423

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.3378591E-06  (-0.7263430E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6181293 magnetization 

  free energy =  -0.665958170692E+02  energy without entropy=  -0.666070633123E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0546: real time    0.0546
    FORLOC:  cpu time    0.0132: real time    0.0132
    FORNL :  cpu time    0.1647: real time    0.1647
    STRESS:  cpu time    0.4415: real time    0.4415
    FORCOR:  cpu time    0.2199: real time    0.2202
    FORHAR:  cpu time    0.0688: real time    0.0689
    MIXING:  cpu time    0.0268: real time    0.0268
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52819

 E6    (eV) :    -0.3638
 E8    (eV) :    -0.1644
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4763.43394  4781.48383 -5631.82308   136.41307     0.16183    -0.34815
  Hartree  4723.26516  4736.64883 -4574.03487    68.95251     0.06900    -0.16427
  E(xc)    -113.57064  -113.67867  -117.78019     0.50193     0.00050    -0.00073
  Local   -9833.95884 -9864.43129  9808.25304  -197.25932    -0.22533     0.49159
  n-local   -17.96026   -19.20166   -20.10738     1.22162    -0.00042    -0.00085
  augment    -2.26275    -2.26070    -2.18299    -0.04345     0.00002     0.00003
  Kinetic   439.24866   448.33509   528.17086   -15.38325    -0.00458     0.02037
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.24957    -0.20348    -0.00134     0.05424     0.00025    -0.00009
  -------------------------------------------------------------------------------------
  Total     -32.67195   -23.92570    -0.12359    -5.54266     0.00126    -0.00210
  in kB     -93.41729   -68.40957    -0.35338   -15.84784     0.00361    -0.00600
  external pressure =      -54.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -54.04 kB
  Total+kin.   -93.404     -68.369      -0.350     -15.853       0.005      -0.003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12400212 eV

  energy  without entropy=      -67.13524837  energy(sigma->0) =      -67.12681368
  enthalpy is  TOTEN    =       -67.12396715 eV   P V=        0.00003497

 d Force =-0.6919878E-03[-0.976E-03,-0.408E-03]  d Energy =-0.6941839E-03 0.220E-05
 d Force = 0.4313359E+00[ 0.430E+00, 0.433E+00]  d Ewald  = 0.4313350E+00 0.902E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1605


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.123967  see above
  kinetic energy EKIN   =         0.009414
  kin. lattice  EKIN_LAT=         0.000000  (temperature    9.10 K)
  nose potential ES     =         3.407501
  nose kinetic   EPS    =         1.929726
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777326 eV

  maximum distance moved by ions :      0.69E-03

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    4.8475: real time    4.8479


--------------------------------------- Iteration    385(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1644: real time    0.1644
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6457: real time    0.6459
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8770: real time    0.8772

 eigenvalue-minimisations  :   182
 total energy-change (2. order) : 0.6420299E-03  (-0.3595004E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6178996 magnetization 

  free energy =  -0.665951747014E+02  energy without entropy=  -0.666065060914E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1789: real time    0.1789
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6764: real time    0.6764
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0525: real time    0.0525
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9374: real time    0.9374

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.2601437E-04  (-0.6027124E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6178454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5323
  2.8407  2.8407  1.1520  1.1520  2.5596  2.5596  2.5131  2.5131  2.3399  2.3399
  2.2199  2.2199  2.0374  2.0374  2.1449  2.1449  1.9254  1.8324  1.5290  1.5290
  1.4417  1.4417  0.2610  0.3985  0.3985  0.5858  0.5858  0.9709  0.9709  1.4943
  0.6089  0.7284  0.7284  0.9428  0.9428  0.8821  0.8821

  free energy =  -0.665952007158E+02  energy without entropy=  -0.666065438649E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1573
    SETDIJ:  cpu time    0.0061: real time    0.0061
     EDDAV:  cpu time    0.7584: real time    0.7586
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0535: real time    0.0535
    MIXING:  cpu time    0.0329: real time    0.0329
    --------------------------------------------
      LOOP:  cpu time    1.0083: real time    1.0086

 eigenvalue-minimisations  :   234
 total energy-change (2. order) :-0.6213325E-05  (-0.3663312E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6178488 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5240
  2.9390  2.8089  1.1971  1.1971  2.5823  2.5823  2.5394  2.5394  2.3612  2.3612
  2.0943  2.0943  2.1993  2.1993  2.1855  2.1855  1.9273  1.8123  1.5279  1.5279
  1.4748  1.4748  1.5139  0.3907  0.3907  0.2542  0.6690  0.6690  1.0347  1.0347
  0.8152  0.8152  0.9800  0.6347  0.6347  0.6606  0.8023  0.8023

  free energy =  -0.665952069291E+02  energy without entropy=  -0.666065505895E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1579
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5931: real time    0.5931
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7531: real time    0.7531

 eigenvalue-minimisations  :   166
 total energy-change (2. order) :-0.8182678E-06  (-0.8529800E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6178488 magnetization 

  free energy =  -0.665952077474E+02  energy without entropy=  -0.666065516065E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0533: real time    0.0533
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1635: real time    0.1635
    STRESS:  cpu time    0.4408: real time    0.4408
    FORCOR:  cpu time    0.1778: real time    0.1778
    FORHAR:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0280: real time    0.0280
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52837

 E6    (eV) :    -0.3639
 E8    (eV) :    -0.1644
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4763.67663  4780.77567 -5631.82215   136.94547     0.23523    -0.43140
  Hartree  4723.21305  4736.37352 -4574.14983    68.96164     0.10131    -0.20773
  E(xc)    -113.55835  -113.66951  -117.76925     0.50401     0.00069    -0.00092
  Local   -9834.10970 -9863.54231  9808.39999  -197.70066    -0.32666     0.61722
  n-local   -17.94410   -19.18318   -20.09604     1.22225    -0.00095    -0.00078
  augment    -2.26143    -2.25895    -2.18178    -0.04385     0.00001     0.00002
  Kinetic   439.13890   448.28214   528.11452   -15.47994    -0.00819     0.02149
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25199    -0.20659    -0.00134     0.05270     0.00025    -0.00016
  -------------------------------------------------------------------------------------
  Total     -32.71462   -24.04687    -0.12353    -5.53838     0.00169    -0.00225
  in kB     -93.53929   -68.75602    -0.35320   -15.83562     0.00484    -0.00643
  external pressure =      -54.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -54.20 kB
  Total+kin.   -93.527     -68.719      -0.350     -15.837       0.007      -0.005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12358072 eV

  energy  without entropy=      -67.13492458  energy(sigma->0) =      -67.12641668
  enthalpy is  TOTEN    =       -67.12354574 eV   P V=        0.00003497

 d Force =-0.4247006E-03[-0.663E-03,-0.186E-03]  d Energy =-0.4214036E-03-0.330E-05
 d Force = 0.4645382E+00[ 0.463E+00, 0.466E+00]  d Ewald  = 0.4645381E+00 0.130E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1618


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.123546  see above
  kinetic energy EKIN   =         0.008619
  kin. lattice  EKIN_LAT=         0.000000  (temperature    8.34 K)
  nose potential ES     =         3.420456
  nose kinetic   EPS    =         1.917147
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777322 eV

  maximum distance moved by ions :      0.65E-03

    WAVPRE:  cpu time    0.0366: real time    0.0366
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    4.7369: real time    4.7374


--------------------------------------- Iteration    386(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1577: real time    0.1577
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6172: real time    0.6173
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0536: real time    0.0536
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8372: real time    0.8373

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2465971E-03  (-0.3343787E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6176060 magnetization 

  free energy =  -0.665949603320E+02  energy without entropy=  -0.666063765647E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1563: real time    0.1563
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6764: real time    0.6764
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.9171: real time    0.9171

 eigenvalue-minimisations  :   196
 total energy-change (2. order) :-0.1796138E-04  (-0.5808460E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6175515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5531
  0.2304  0.4282  0.4282  0.6954  0.6954  0.3982  1.2009  1.2009  0.5594  0.8997
  0.8997  0.8430  0.8430  1.2986  1.2986  1.6047  1.6047  1.2334  1.2334  1.6885
  1.6885  1.9125  2.1870  2.1870  2.7355  2.7355  2.1772  2.1772  2.3948  2.3948
  2.6136  2.4875  2.4875  2.4079  2.4881

  free energy =  -0.665949782934E+02  energy without entropy=  -0.666064110399E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1554: real time    0.1554
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7455: real time    0.7455
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.9825: real time    0.9825

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.2770756E-05  (-0.3288527E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6175547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5289
  1.2028  1.2028  0.2926  0.2926  0.4569  0.4569  0.5957  0.5957  0.5265  0.5265
  0.9522  0.9522  0.7690  0.9904  1.2757  1.2757  1.2353  1.2353  1.6519  1.6519
  1.6787  1.6787  2.7591  2.6727  2.6727  1.9040  2.4882  2.4882  2.3942  2.3942
  2.4869  2.4644  2.2471  2.2471  2.1627  2.1627

  free energy =  -0.665949810641E+02  energy without entropy=  -0.666064137138E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1553: real time    0.1553
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6280: real time    0.6280
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    0.8664: real time    0.8664

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1683065E-05  (-0.1173296E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6175521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5266
  0.2880  0.2880  0.5480  0.5480  0.8758  0.8758  0.4289  0.4289  0.6132  0.6132
  1.1118  1.1118  0.7828  0.9019  1.7077  1.7077  1.2117  1.2117  1.2394  1.2394
  1.7772  1.7772  1.6746  2.8018  1.8732  2.4543  2.4543  2.7243  2.7001  2.1162
  2.1162  2.2248  2.2248  2.4353  2.4353  2.4887  2.4710

  free energy =  -0.665949827472E+02  energy without entropy=  -0.666064156091E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1577: real time    0.1577
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5218: real time    0.5218
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6814: real time    0.6814

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.5011943E-06  (-0.9665921E-08)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6175521 magnetization 

  free energy =  -0.665949832484E+02  energy without entropy=  -0.666064160254E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0551: real time    0.0551
    FORLOC:  cpu time    0.0130: real time    0.0130
    FORNL :  cpu time    0.1650: real time    0.1650
    STRESS:  cpu time    0.4402: real time    0.4402
    FORCOR:  cpu time    0.1729: real time    0.1729
    FORHAR:  cpu time    0.0433: real time    0.0433
    MIXING:  cpu time    0.0273: real time    0.0273
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52856

 E6    (eV) :    -0.3641
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0055: real time    0.0055

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4763.81368  4780.15222 -5631.82087   137.37593     0.30569    -0.50979
  Hartree  4723.14398  4736.09938 -4574.26965    68.93290     0.13250    -0.24880
  E(xc)    -113.54599  -113.65953  -117.75787     0.50583     0.00088    -0.00111
  Local   -9834.15461 -9862.72550  9808.55271  -198.01122    -0.42414     0.73583
  n-local   -17.92705   -19.16408   -20.08398     1.22225    -0.00145    -0.00069
  augment    -2.25996    -2.25717    -2.18051    -0.04422    -0.00000     0.00001
  Kinetic   439.04043   448.21082   528.05563   -15.56353    -0.01174     0.02251
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25445    -0.20969    -0.00134     0.05122     0.00025    -0.00022
  -------------------------------------------------------------------------------------
  Total     -32.76162   -24.17120    -0.12353    -5.53085     0.00197    -0.00225
  in kB     -93.67367   -69.11151    -0.35320   -15.81408     0.00564    -0.00643
  external pressure =      -54.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -54.36 kB
  Total+kin.   -93.661     -69.079      -0.351     -15.813       0.009      -0.005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12354501 eV

  energy  without entropy=      -67.13497779  energy(sigma->0) =      -67.12640320
  enthalpy is  TOTEN    =       -67.12351003 eV   P V=        0.00003497

 d Force =-0.3422229E-04[-0.242E-03, 0.174E-03]  d Energy =-0.3571007E-04 0.149E-05
 d Force = 0.4851194E+00[ 0.484E+00, 0.486E+00]  d Ewald  = 0.4851200E+00-0.571E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.123510  see above
  kinetic energy EKIN   =         0.008237
  kin. lattice  EKIN_LAT=         0.000000  (temperature    7.97 K)
  nose potential ES     =         3.433369
  nose kinetic   EPS    =         1.904585
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777318 eV

  maximum distance moved by ions :      0.60E-03

    WAVPRE:  cpu time    0.0357: real time    0.0357
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    5.4432: real time    5.4433


--------------------------------------- Iteration    387(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1616
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6150: real time    0.6150
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8402: real time    0.8402

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2065438E-03  (-0.3243787E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6173051 magnetization 

  free energy =  -0.665951892911E+02  energy without entropy=  -0.666066834498E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6651: real time    0.6652
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0301: real time    0.0301
    --------------------------------------------
      LOOP:  cpu time    0.9113: real time    0.9113

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.8198891E-05  (-0.5772349E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6172538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5275
  2.8718  0.2714  0.2714  0.4627  0.4627  0.7225  0.7225  0.4931  0.6695  0.6695
  1.1325  1.1325  0.7458  0.7926  0.7926  1.6452  1.6452  1.3681  1.3681  1.0294
  1.1481  1.1481  2.7455  2.4250  2.4250  2.5802  2.5802  1.4068  2.5191  2.5191
  2.5239  1.7916  1.7916  2.2459  2.2459  2.2843  2.0719  2.0027  1.8492

  free energy =  -0.665951974899E+02  energy without entropy=  -0.666067106353E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1607
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.7067: real time    0.7067
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.9518: real time    0.9518

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.6010876E-05  (-0.3646325E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6172547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5447
  0.1790  1.6434  1.6434  0.4483  0.4483  0.4495  0.5403  0.5403  0.8540  0.8540
  0.8453  0.8453  0.9402  0.9402  0.7919  1.0837  1.0837  2.1547  2.1547  1.6873
  1.6873  1.6085  1.6085  2.8257  2.7322  2.3421  2.3421  2.5137  2.5137  2.5481
  2.4288  2.4288  2.3795  1.9415  2.0358

  free energy =  -0.665952035008E+02  energy without entropy=  -0.666067163496E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1626: real time    0.1627
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6764: real time    0.6764
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0561
    MIXING:  cpu time    0.0254: real time    0.0255
    --------------------------------------------
      LOOP:  cpu time    0.9224: real time    0.9226

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.1480505E-05  (-0.1325679E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6172526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5614
  1.8873  1.8873  0.2549  0.4487  0.4487  0.4680  0.4680  0.9561  0.9561  0.8037
  0.8037  0.6539  0.9818  0.9818  0.8484  0.8484  1.2171  1.2171  1.6080  1.6080
  2.8457  2.1630  2.1630  2.7174  2.5741  2.5741  2.2915  2.2915  2.5293  2.4413
  2.4413  2.4112  1.6382  1.8435  1.8435  2.0967

  free energy =  -0.665952049813E+02  energy without entropy=  -0.666067177554E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1693: real time    0.1693
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.4938: real time    0.4938
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0342: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time    0.7535: real time    0.7535

 eigenvalue-minimisations  :   124
 total energy-change (2. order) :-0.2991972E-05  (-0.2000291E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6172528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5769
  0.2837  0.5120  0.5120  0.5019  0.5019  0.6100  0.7819  0.7819  0.8554  0.8554
  1.0223  1.0223  0.8639  0.8639  1.1009  1.1009  1.4811  1.4811  2.5690  2.5690
  1.9891  1.9891  1.6865  1.6865  2.6713  2.6713  2.7010  1.9022  1.9022  2.5678
  2.4778  2.4778  2.4529  2.4529  2.3015  2.0729  2.0729

  free energy =  -0.665952079733E+02  energy without entropy=  -0.666067201385E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1598
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6015: real time    0.6016
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0282: real time    0.0282
    --------------------------------------------
      LOOP:  cpu time    0.8470: real time    0.8471

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1327052E-05  (-0.1472944E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6172528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5747
  0.2768  0.4556  0.4556  0.7201  0.7201  0.6151  0.6151  0.5390  1.0355  1.0355
  2.0081  2.0081  0.8088  0.8088  0.8693  0.8693  1.0751  1.0751  1.4367  1.4367
  2.5516  2.5516  1.6233  1.6233  1.8514  1.8514  2.6632  2.6632  2.7010  1.8673
  2.1405  2.1405  2.5527  2.5527  2.4298  2.4298  2.4391  2.3410

  free energy =  -0.665952093004E+02  energy without entropy=  -0.666067209318E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5404: real time    0.5404
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.7859: real time    0.7859

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1046167E-05  (-0.5219700E-08)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6172527 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5918
  3.0260  2.7256  2.7256  2.5062  2.5062  2.1277  2.1277  2.5769  2.5341  2.5341
  2.4826  2.3385  2.3385  2.1996  2.1996  2.1355  1.9008  1.9008  1.6459  1.6459
  1.4423  1.4423  0.6424  0.6424  1.0398  1.0398  0.3298  0.4898  0.4898  0.6014
  0.6014  0.5654  0.8303  0.8303  1.0984  1.0984  0.8013  0.8918  1.0250

  free energy =  -0.665952103465E+02  energy without entropy=  -0.666067218754E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5225: real time    0.5225
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6856: real time    0.6856

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.6378245E-06  (-0.3540877E-08)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6172527 magnetization 

  free energy =  -0.665952109843E+02  energy without entropy=  -0.666067222827E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0555: real time    0.0556
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1665: real time    0.1665
    STRESS:  cpu time    0.4406: real time    0.4406
    FORCOR:  cpu time    0.1680: real time    0.1680
    FORHAR:  cpu time    0.0438: real time    0.0438
    MIXING:  cpu time    0.0267: real time    0.0267
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52874

 E6    (eV) :    -0.3642
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4763.84572  4779.62585 -5631.81935   137.69435     0.37281    -0.58311
  Hartree  4723.06037  4735.83373 -4574.39070    68.86903     0.16240    -0.28719
  E(xc)    -113.53389  -113.64901  -117.74637     0.50733     0.00105    -0.00128
  Local   -9834.09602 -9862.00006  9808.70684  -198.18608    -0.51721     0.84680
  n-local   -17.90971   -19.14474   -20.07155     1.22163    -0.00190    -0.00061
  augment    -2.25841    -2.25541    -2.17923    -0.04454    -0.00001     0.00000
  Kinetic   438.95663   448.12236   527.99576   -15.63221    -0.01524     0.02349
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25687    -0.21266    -0.00134     0.04986     0.00024    -0.00027
  -------------------------------------------------------------------------------------
  Total     -32.80984   -24.29759    -0.12359    -5.52063     0.00213    -0.00216
  in kB     -93.81155   -69.47290    -0.35337   -15.78486     0.00610    -0.00619
  external pressure =      -54.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -54.53 kB
  Total+kin.   -93.796     -69.444      -0.351     -15.783       0.010      -0.005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12395531 eV

  energy  without entropy=      -67.13546661  energy(sigma->0) =      -67.12683313
  enthalpy is  TOTEN    =       -67.12392034 eV   P V=        0.00003497

 d Force = 0.4101631E-03[ 0.213E-03, 0.607E-03]  d Energy = 0.4103011E-03-0.138E-06
 d Force = 0.4928041E+00[ 0.492E+00, 0.494E+00]  d Ewald  = 0.4928047E+00-0.521E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1651: real time    0.1651


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.123920  see above
  kinetic energy EKIN   =         0.008302
  kin. lattice  EKIN_LAT=         0.000000  (temperature    8.03 K)
  nose potential ES     =         3.446240
  nose kinetic   EPS    =         1.892057
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777321 eV

  maximum distance moved by ions :      0.53E-03

    WAVPRE:  cpu time    0.0360: real time    0.0360
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0380: real time    0.0380
     LOOP+:  cpu time    7.8577: real time    7.8581


--------------------------------------- Iteration    388(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1667: real time    0.1667
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6325: real time    0.6325
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8632: real time    0.8632

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.6444875E-03  (-0.3298598E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6170053 magnetization 

  free energy =  -0.665958548340E+02  energy without entropy=  -0.666074187285E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1652: real time    0.1652
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6994: real time    0.6994
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0258: real time    0.0258
    --------------------------------------------
      LOOP:  cpu time    0.9466: real time    0.9466

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.1128749E-04  (-0.5962228E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6169602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6019
  0.2908  0.4271  0.4271  0.6324  0.6324  1.0648  1.0648  2.9553  0.9699  0.9699
  0.7516  0.7516  0.7607  0.8577  1.0533  1.0533  1.0914  2.6576  2.6576  1.7610
  1.7610  1.8458  1.8458  2.5820  2.5820  2.6242  2.5093  2.0514  2.0514  2.3509
  2.3509  2.3602  2.2596  2.2596  1.6585  1.7452

  free energy =  -0.665958661215E+02  energy without entropy=  -0.666074487147E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1677: real time    0.1677
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7599: real time    0.7599
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0303: real time    0.0303
    --------------------------------------------
      LOOP:  cpu time    1.0150: real time    1.0150

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.4754049E-05  (-0.4085554E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6169561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5733
  2.9521  2.6044  2.6044  2.6477  2.5917  2.5917  2.4822  2.3583  2.3583  2.3770
  2.2301  2.2301  1.8915  1.8915  2.0330  2.0330  1.7732  1.7732  1.1138  1.1138
  1.7542  1.6482  0.2784  0.4382  0.4382  0.7674  0.7674  0.6448  0.6448  0.7735
  0.7735  1.0295  1.0295  1.0250  1.0250  0.7717  0.7534

  free energy =  -0.665958708755E+02  energy without entropy=  -0.666074537974E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1619
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6214: real time    0.6215
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0273: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    0.8677: real time    0.8678

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1317655E-05  (-0.1114920E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6169549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5703
  2.9689  2.7200  2.7200  0.2477  0.5743  0.5743  0.9001  0.9001  0.6251  0.6251
  0.5151  1.3986  1.3986  0.7492  0.7492  1.0100  1.0100  0.7701  0.7701  1.7558
  1.7558  1.0466  1.1929  1.8690  1.8690  2.6336  2.5094  2.5094  2.3768  2.3768
  2.4795  1.7048  1.7399  2.0743  2.0743  1.9995  2.1811  2.2980

  free energy =  -0.665958721932E+02  energy without entropy=  -0.666074551209E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1679: real time    0.1679
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5368: real time    0.5368
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0391: real time    0.0391
    --------------------------------------------
      LOOP:  cpu time    0.8008: real time    0.8009

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1217828E-05  (-0.1034152E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6169558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5771
  3.1117  2.8393  2.6055  2.6055  2.5929  1.8029  1.8029  2.5277  2.4980  2.3356
  2.3356  1.8138  1.8138  2.3018  2.3018  2.2575  2.1494  2.0185  2.0185  0.7239
  0.7239  0.3065  0.3065  1.0954  1.0954  1.7498  1.5776  0.5884  0.5884  0.9569
  0.9569  0.7345  0.7345  1.1459  1.1459  1.0382  0.7126  0.8091  0.7835

  free energy =  -0.665958734110E+02  energy without entropy=  -0.666074562560E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2160: real time    0.2160
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5670: real time    0.5680
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7850: real time    0.7861

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.7436574E-06  (-0.4067009E-08)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6169558 magnetization 

  free energy =  -0.665958741547E+02  energy without entropy=  -0.666074569881E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0549: real time    0.0550
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1624: real time    0.1624
    STRESS:  cpu time    0.4399: real time    0.4399
    FORCOR:  cpu time    0.1800: real time    0.1800
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0269: real time    0.0269
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52891

 E6    (eV) :    -0.3643
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4763.77671  4779.20554 -5631.81767   137.89355     0.43628    -0.65119
  Hartree  4722.96693  4735.58167 -4574.51026    68.77211     0.19095    -0.32282
  E(xc)    -113.52228  -113.63815  -117.73490     0.50850     0.00121    -0.00145
  Local   -9833.94305 -9861.37824  9808.85952  -198.22233    -0.60559     0.94985
  n-local   -17.89255   -19.12583   -20.05919     1.22042    -0.00230    -0.00051
  augment    -2.25681    -2.25368    -2.17795    -0.04481    -0.00002    -0.00000
  Kinetic   438.88883   448.02024   527.93717   -15.68408    -0.01866     0.02448
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25918    -0.21541    -0.00134     0.04865     0.00024    -0.00032
  -------------------------------------------------------------------------------------
  Total     -32.85903   -24.42151    -0.12228    -5.50799     0.00211    -0.00196
  in kB     -93.95221   -69.82720    -0.34964   -15.74872     0.00603    -0.00560
  external pressure =      -54.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -54.69 kB
  Total+kin.   -93.933     -69.800      -0.347     -15.746       0.010      -0.005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12478842 eV

  energy  without entropy=      -67.13637126  energy(sigma->0) =      -67.12768413
  enthalpy is  TOTEN    =       -67.12475345 eV   P V=        0.00003497

 d Force = 0.8346291E-03[ 0.630E-03, 0.104E-02]  d Energy = 0.8331133E-03 0.152E-05
 d Force = 0.4876453E+00[ 0.486E+00, 0.489E+00]  d Ewald  = 0.4876456E+00-0.326E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1642: real time    0.1643


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.124753  see above
  kinetic energy EKIN   =         0.008778
  kin. lattice  EKIN_LAT=         0.000000  (temperature    8.49 K)
  nose potential ES     =         3.459068
  nose kinetic   EPS    =         1.879583
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777325 eV

  maximum distance moved by ions :      0.46E-03

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    6.4424: real time    6.4438


--------------------------------------- Iteration    389(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1633: real time    0.1633
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6322: real time    0.6322
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8587: real time    0.8587

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.9991743E-03  (-0.3483442E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6167151 magnetization 

  free energy =  -0.665968725853E+02  energy without entropy=  -0.666085008886E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1627: real time    0.1628
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7041: real time    0.7042
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0245: real time    0.0245
    --------------------------------------------
      LOOP:  cpu time    0.9471: real time    0.9473

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.1399931E-04  (-0.6324464E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6166768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5645
  0.2893  0.2893  0.6228  0.6228  0.7579  0.7579  0.6058  0.6058  1.3825  1.3825
  0.9484  0.9484  0.8572  0.9349  1.1607  1.1607  2.0590  2.0590  1.3914  1.4305
  1.4305  2.6925  2.6925  2.3727  2.3727  2.1782  2.1782  2.5411  2.4702  2.4702
  2.4040  2.2913  2.1500  1.8855  1.8855  2.0413

  free energy =  -0.665968865846E+02  energy without entropy=  -0.666085334671E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7879: real time    0.7879
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    1.0301: real time    1.0302

 eigenvalue-minimisations  :   244
 total energy-change (2. order) :-0.6038967E-05  (-0.4442291E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6166681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5534
  1.4307  1.4307  0.2260  0.6149  0.6149  0.7803  0.7803  0.4179  0.6693  0.6693
  0.5519  0.9264  0.9264  0.8473  1.0155  1.1582  1.1582  1.4389  1.4389  1.9520
  1.9520  1.5436  2.1856  2.1856  1.7739  2.3964  2.3964  1.9316  2.6440  2.6440
  2.1810  2.1810  2.5634  2.5387  2.3889  2.4611  2.4611

  free energy =  -0.665968926236E+02  energy without entropy=  -0.666085397458E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1619
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6130: real time    0.6130
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7768: real time    0.7769

 eigenvalue-minimisations  :   174
 total energy-change (2. order) :-0.4460430E-06  (-0.1221228E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6166681 magnetization 

  free energy =  -0.665968930696E+02  energy without entropy=  -0.666085402054E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0550: real time    0.0550
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1620: real time    0.1620
    STRESS:  cpu time    0.4338: real time    0.4339
    FORCOR:  cpu time    0.1679: real time    0.1679
    FORHAR:  cpu time    0.0445: real time    0.0445
    MIXING:  cpu time    0.0372: real time    0.0373
    OFIELD:  cpu time    0.0001: real time    0.0001

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52907

 E6    (eV) :    -0.3644
 E8    (eV) :    -0.1647
 % E8        : 31.12
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4763.61397  4778.89664 -5631.81595   137.96959     0.49583    -0.71392
  Hartree  4722.86583  4735.34547 -4574.62378    68.64467     0.21809    -0.35551
  E(xc)    -113.51161  -113.62742  -117.72400     0.50929     0.00136    -0.00160
  Local   -9833.70394 -9860.86684  9809.00426  -198.12015    -0.68900     1.04466
  n-local   -17.87581   -19.10761   -20.04691     1.21868    -0.00265    -0.00040
  augment    -2.25520    -2.25204    -2.17673    -0.04502    -0.00003    -0.00001
  Kinetic   438.83763   447.90696   527.87950   -15.71813    -0.02199     0.02550
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26131    -0.21785    -0.00134     0.04762     0.00024    -0.00037
  -------------------------------------------------------------------------------------
  Total     -32.90808   -24.54033    -0.12259    -5.49344     0.00187    -0.00163
  in kB     -94.09243   -70.16694    -0.35053   -15.70713     0.00534    -0.00467
  external pressure =      -54.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -54.85 kB
  Total+kin.   -94.068     -70.141      -0.349     -15.705       0.009      -0.004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12595913 eV

  energy  without entropy=      -67.13760626  energy(sigma->0) =      -67.12887091
  enthalpy is  TOTEN    =       -67.12592415 eV   P V=        0.00003497

 d Force = 0.1171973E-02[ 0.945E-03, 0.140E-02]  d Energy = 0.1170704E-02 0.127E-05
 d Force = 0.4699164E+00[ 0.469E+00, 0.471E+00]  d Ewald  = 0.4699163E+00 0.961E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1659: real time    0.1659


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.125924  see above
  kinetic energy EKIN   =         0.009562
  kin. lattice  EKIN_LAT=         0.000000  (temperature    9.25 K)
  nose potential ES     =         3.471854
  nose kinetic   EPS    =         1.867176
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777332 eV

  maximum distance moved by ions :      0.43E-03

    WAVPRE:  cpu time    0.0355: real time    0.0355
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0380: real time    0.0380
     LOOP+:  cpu time    4.7723: real time    4.7726


--------------------------------------- Iteration    390(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1613: real time    0.1613
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6992: real time    0.6995
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.9233: real time    0.9236

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.1221155E-02  (-0.3754407E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164406 magnetization 

  free energy =  -0.665981137782E+02  energy without entropy=  -0.666097993974E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1621: real time    0.1621
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7036: real time    0.7037
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0665: real time    0.0666
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.9633: real time    0.9635

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.1562845E-04  (-0.6854515E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5498
  1.7265  1.7265  1.4737  1.4737  2.7016  2.7016  2.6062  2.6062  2.3455  2.3455
  2.3920  2.3920  2.4907  2.3874  2.4557  2.1421  2.1421  2.1442  1.8614  1.8614
  1.8813  1.8813  0.3756  0.3756  0.7054  0.7054  0.9117  0.9117  0.4511  0.4511
  0.6176  0.6176  1.0139  1.0139  0.7624  0.7624  0.9494  0.9494  1.1276

  free energy =  -0.665981294067E+02  energy without entropy=  -0.666098324855E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7218: real time    0.7219
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0525: real time    0.0525
    MIXING:  cpu time    0.0311: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time    0.9653: real time    0.9654

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.7144351E-05  (-0.4428465E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6163957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5502
  0.3636  0.3636  0.8345  0.8345  0.4585  0.5461  0.5461  0.9915  0.9915  0.5958
  0.7059  0.8031  0.8031  1.7897  1.7897  1.1708  1.5197  1.5197  2.7596  2.5026
  2.5026  1.6822  1.6822  1.6706  2.1032  2.1032  2.4535  2.4535  2.4587  2.3190
  2.3190  2.2611  2.2611  2.0496  2.0496

  free energy =  -0.665981365510E+02  energy without entropy=  -0.666098397592E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1553: real time    0.1553
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5983: real time    0.5994
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7555: real time    0.7566

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.8751986E-06  (-0.1319224E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6163957 magnetization 

  free energy =  -0.665981374262E+02  energy without entropy=  -0.666098405526E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0125: real time    0.0125
    FORNL :  cpu time    0.1677: real time    0.1677
    STRESS:  cpu time    0.4456: real time    0.4457
    FORCOR:  cpu time    0.1697: real time    0.1697
    FORHAR:  cpu time    0.0427: real time    0.0427
    MIXING:  cpu time    0.0241: real time    0.0241
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52920

 E6    (eV) :    -0.3645
 E8    (eV) :    -0.1647
 % E8        : 31.13
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4763.36781  4778.70078 -5631.81427   137.92196     0.55129    -0.77116
  Hartree  4722.76105  4735.13150 -4574.72881    68.49071     0.24368    -0.38510
  E(xc)    -113.50203  -113.61703  -117.71382     0.50972     0.00151    -0.00174
  Local   -9833.39100 -9860.47443  9809.13851  -197.88419    -0.76713     1.13084
  n-local   -17.86016   -19.09059   -20.03517     1.21642    -0.00293    -0.00028
  augment    -2.25362    -2.25053    -2.17557    -0.04516    -0.00003    -0.00001
  Kinetic   438.80489   447.78565   527.82502   -15.73373    -0.02514     0.02660
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26319    -0.21989    -0.00134     0.04680     0.00024    -0.00041
  -------------------------------------------------------------------------------------
  Total     -32.95391   -24.65219    -0.12310    -5.47746     0.00149    -0.00127
  in kB     -94.22348   -70.48677    -0.35196   -15.66143     0.00425    -0.00363
  external pressure =      -55.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -55.00 kB
  Total+kin.   -94.194     -70.460      -0.350     -15.661       0.007      -0.003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12733267 eV

  energy  without entropy=      -67.13903579  energy(sigma->0) =      -67.13025845
  enthalpy is  TOTEN    =       -67.12729769 eV   P V=        0.00003497

 d Force = 0.1374352E-02[ 0.112E-02, 0.163E-02]  d Energy = 0.1373542E-02 0.810E-06
 d Force = 0.4403480E+00[ 0.439E+00, 0.442E+00]  d Ewald  = 0.4403474E+00 0.572E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1579


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.127298  see above
  kinetic energy EKIN   =         0.010513
  kin. lattice  EKIN_LAT=         0.000000  (temperature   10.17 K)
  nose potential ES     =         3.484597
  nose kinetic   EPS    =         1.854847
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777341 eV

  maximum distance moved by ions :      0.45E-03


 mean value of Nose-termostat <S>:     5.544 mean value of <T> :     9.539
 mean temperature <T/S>/<1/S>  :     9.548

    WAVPRE:  cpu time    0.0357: real time    0.0357
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0382: real time    0.0382
     LOOP+:  cpu time    4.7663: real time    4.7682


--------------------------------------- Iteration    391(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1579
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6341: real time    0.6342
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.8563: real time    0.8564

 eigenvalue-minimisations  :   182
 total energy-change (2. order) :-0.1285226E-02  (-0.4057228E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6161882 magnetization 

  free energy =  -0.665994217770E+02  energy without entropy=  -0.666111567906E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1649: real time    0.1649
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7213: real time    0.7213
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    0.9683: real time    0.9683

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.2017174E-04  (-0.7374462E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6161585 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5190
  0.7185  0.7185  0.2202  1.0074  1.0074  0.7224  0.7224  0.3904  0.5448  0.5448
  0.5439  0.6629  0.6992  0.9614  0.9614  1.4264  1.4264  1.7411  1.7411  2.7815
  1.6177  1.6177  2.4531  2.4531  2.5266  2.5266  1.7004  1.8760  1.8760  2.2243
  2.2243  2.1728  2.1728  2.4617  2.2000  2.2000  2.3588

  free energy =  -0.665994419487E+02  energy without entropy=  -0.666111928529E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7372: real time    0.7372
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.9794: real time    0.9795

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.8611525E-05  (-0.4756424E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6161474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5328
  0.2644  0.2644  0.6203  0.6203  0.8564  0.8564  1.1262  1.1262  0.6631  0.6631
  0.6348  0.6666  0.7754  0.7754  0.9809  0.9809  1.3549  1.3549  1.7026  1.7026
  2.8017  2.5697  2.5697  1.9699  1.9699  2.5292  2.5292  2.2159  2.2159  1.6580
  2.4739  1.8747  1.8747  2.3873  2.2367  2.2367  2.0722  2.0722

  free energy =  -0.665994505603E+02  energy without entropy=  -0.666112012496E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6412: real time    0.6412
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0295: real time    0.0295
    --------------------------------------------
      LOOP:  cpu time    0.8858: real time    0.8858

 eigenvalue-minimisations  :   180
 total energy-change (2. order) :-0.1356413E-05  (-0.1389115E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6161469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5438
  0.2697  0.2697  0.6317  0.6317  1.5044  1.5044  0.9456  0.9456  0.6521  0.6521
  0.5887  0.6287  1.1442  1.1442  0.7811  0.7811  1.6282  1.6282  0.9270  1.0165
  2.3695  2.3695  2.7479  2.7479  2.5913  2.5913  2.4602  2.4602  2.0947  2.0947
  2.2767  2.2767  2.1505  2.1505  1.5047  1.5245  1.8638  1.8638  1.7965

  free energy =  -0.665994519167E+02  energy without entropy=  -0.666112020933E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1603
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5761: real time    0.5761
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7384: real time    0.7384

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.1257940E-06  (-0.1490225E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6161469 magnetization 

  free energy =  -0.665994520425E+02  energy without entropy=  -0.666112019761E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0543: real time    0.0543
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1617: real time    0.1617
    STRESS:  cpu time    0.4454: real time    0.4454
    FORCOR:  cpu time    0.1734: real time    0.1734
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0270: real time    0.0270
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52930

 E6    (eV) :    -0.3646
 E8    (eV) :    -0.1647
 % E8        : 31.13
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4763.05100  4778.61603 -5631.81273   137.75384     0.60257    -0.82283
  Hartree  4722.65800  4734.94415 -4574.82352    68.31566     0.26766    -0.41143
  E(xc)    -113.49374  -113.60722  -117.70460     0.50976     0.00164    -0.00187
  Local   -9833.02081 -9860.20371  9809.25982  -197.52409    -0.83982     1.20807
  n-local   -17.84597   -19.07521   -20.02434     1.21375    -0.00316    -0.00015
  augment    -2.25214    -2.24917    -2.17451    -0.04523    -0.00004    -0.00001
  Kinetic   438.79072   447.66035   527.77566   -15.73123    -0.02811     0.02776
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26480    -0.22149    -0.00134     0.04620     0.00024    -0.00045
  -------------------------------------------------------------------------------------
  Total     -32.99538   -24.75391    -0.12321    -5.46133     0.00098    -0.00092
  in kB     -94.34205   -70.77764    -0.35229   -15.61532     0.00281    -0.00264
  external pressure =      -55.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -55.14 kB
  Total+kin.   -94.309     -70.749      -0.351     -15.617       0.005      -0.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12875066 eV

  energy  without entropy=      -67.14050059  energy(sigma->0) =      -67.13168814
  enthalpy is  TOTEN    =       -67.12871568 eV   P V=        0.00003497

 d Force = 0.1417431E-02[ 0.113E-02, 0.171E-02]  d Energy = 0.1417990E-02-0.560E-06
 d Force = 0.4000094E+00[ 0.399E+00, 0.401E+00]  d Ewald  = 0.4000085E+00 0.933E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.128716  see above
  kinetic energy EKIN   =         0.011468
  kin. lattice  EKIN_LAT=         0.000000  (temperature   11.09 K)
  nose potential ES     =         3.497298
  nose kinetic   EPS    =         1.842599
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777350 eV

  maximum distance moved by ions :      0.46E-03

    WAVPRE:  cpu time    0.0360: real time    0.0360
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    5.5843: real time    5.5844


--------------------------------------- Iteration    392(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1568: real time    0.1568
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6607: real time    0.6607
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0562
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8819: real time    0.8820

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.1190062E-02  (-0.4336298E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159632 magnetization 

  free energy =  -0.666006419783E+02  energy without entropy=  -0.666124156699E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7335: real time    0.7336
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0247: real time    0.0247
    --------------------------------------------
      LOOP:  cpu time    0.9725: real time    0.9726

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.2967949E-04  (-0.7791098E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5850
  3.2714  0.7643  0.7643  0.4214  0.4214  0.5129  0.5129  2.6868  2.6868  2.3397
  2.3397  1.8051  1.8051  2.5573  2.4592  2.4592  2.3952  2.3952  2.2991  2.1111
  1.9740  1.9740  1.1252  1.1252  1.2681  1.2681  1.7810  1.6331  1.5059  0.5921
  0.7765  0.7765  1.0581  1.0581  0.9757  1.1604

  free energy =  -0.666006716578E+02  energy without entropy=  -0.666124576805E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1566: real time    0.1566
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7634: real time    0.7635
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0310: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time    1.0088: real time    1.0089

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.6029567E-05  (-0.4934433E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5767
  3.2512  2.3573  2.3573  2.6609  2.5986  2.5986  2.4096  2.4096  2.4534  2.4534
  2.2759  2.2759  2.0938  2.0938  1.8165  1.8165  1.9119  0.9521  0.9521  0.4582
  0.4582  1.3667  1.3667  1.5390  0.3772  0.4296  1.1800  1.1800  1.2180  1.2180
  0.7107  0.7107  0.8128  0.8128  0.9086  0.9086  0.9445

  free energy =  -0.666006776874E+02  energy without entropy=  -0.666124639355E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1568: real time    0.1568
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5951: real time    0.5952
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7539: real time    0.7541

 eigenvalue-minimisations  :   162
 total energy-change (2. order) :-0.6050946E-06  (-0.1347380E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159292 magnetization 

  free energy =  -0.666006782925E+02  energy without entropy=  -0.666124643593E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0573
    FORLOC:  cpu time    0.0126: real time    0.0127
    FORNL :  cpu time    0.1668: real time    0.1668
    STRESS:  cpu time    0.4415: real time    0.4416
    FORCOR:  cpu time    0.1689: real time    0.1689
    FORHAR:  cpu time    0.0455: real time    0.0455
    MIXING:  cpu time    0.0271: real time    0.0271
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52937

 E6    (eV) :    -0.3646
 E8    (eV) :    -0.1648
 % E8        : 31.13
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4762.67823  4778.63713 -5631.81138   137.47208     0.64968    -0.86880
  Hartree  4722.55927  4734.78655 -4574.90494    68.12586     0.28994    -0.43436
  E(xc)    -113.48695  -113.59829  -117.69663     0.50942     0.00176    -0.00199
  Local   -9832.60787 -9860.05382  9809.36407  -197.05353    -0.90697     1.27605
  n-local   -17.83349   -19.06162   -20.01452     1.21083    -0.00333    -0.00001
  augment    -2.25078    -2.24801    -2.17359    -0.04521    -0.00005    -0.00001
  Kinetic   438.79495   447.53471   527.73203   -15.71154    -0.03086     0.02895
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26609    -0.22262    -0.00134     0.04583     0.00024    -0.00048
  -------------------------------------------------------------------------------------
  Total     -33.03037   -24.84362    -0.12395    -5.44626     0.00043    -0.00066
  in kB     -94.44210   -71.03413    -0.35442   -15.57221     0.00122    -0.00188
  external pressure =      -55.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -55.25 kB
  Total+kin.   -94.406     -71.003      -0.353     -15.576       0.003      -0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13005257 eV

  energy  without entropy=      -67.14183863  energy(sigma->0) =      -67.13299908
  enthalpy is  TOTEN    =       -67.13001759 eV   P V=        0.00003497

 d Force = 0.1301186E-02[ 0.979E-03, 0.162E-02]  d Energy = 0.1301906E-02-0.720E-06
 d Force = 0.3503183E+00[ 0.349E+00, 0.351E+00]  d Ewald  = 0.3503172E+00 0.107E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.130018  see above
  kinetic energy EKIN   =         0.012274
  kin. lattice  EKIN_LAT=         0.000000  (temperature   11.87 K)
  nose potential ES     =         3.509958
  nose kinetic   EPS    =         1.830429
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777357 eV

  maximum distance moved by ions :      0.54E-03

    WAVPRE:  cpu time    0.0362: real time    0.0362
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0379: real time    0.0379
     LOOP+:  cpu time    4.7798: real time    4.7806


--------------------------------------- Iteration    393(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1579
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7013: real time    0.7013
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.9229: real time    0.9230

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.9610586E-03  (-0.4544757E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6157713 magnetization 

  free energy =  -0.666016387460E+02  energy without entropy=  -0.666134391679E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1534: real time    0.1534
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6937: real time    0.6937
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0308: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time    0.9368: real time    0.9369

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.3533077E-04  (-0.8131548E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6157495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5765
  3.2117  2.7795  2.4363  2.4363  2.5623  2.5281  2.4751  2.4751  2.4235  2.4235
  1.8398  1.8398  1.9719  1.9719  2.3321  2.2555  1.9742  1.9742  1.0882  1.0882
  0.3096  0.4464  0.4464  0.5271  0.5271  1.4388  1.4388  0.5885  0.6563  0.6563
  0.7633  0.7633  0.9884  0.9884  1.1938  1.1938  1.6632  1.4448  1.3603

  free energy =  -0.666016740767E+02  energy without entropy=  -0.666134841013E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1532: real time    0.1532
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7564: real time    0.7565
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.9948: real time    0.9948

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.5852926E-05  (-0.4979595E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6157450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6009
  0.5431  0.5431  0.3525  0.3525  0.5057  0.6820  0.6820  1.1754  1.1754  0.7063
  0.8889  0.8889  1.4807  1.4807  1.7694  1.7694  1.1569  1.1569  1.4932  1.4932
  2.3946  2.3946  2.9003  1.7853  2.3930  2.3930  2.4965  2.4965  2.5558  2.5558
  2.5427  2.0822  2.0822  2.3316  2.3316

  free energy =  -0.666016799297E+02  energy without entropy=  -0.666134903164E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1530: real time    0.1530
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5809: real time    0.5809
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7359: real time    0.7359

 eigenvalue-minimisations  :   162
 total energy-change (2. order) :-0.9091918E-06  (-0.1462090E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6157450 magnetization 

  free energy =  -0.666016808389E+02  energy without entropy=  -0.666134913198E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0125: real time    0.0125
    FORNL :  cpu time    0.1652: real time    0.1652
    STRESS:  cpu time    0.4395: real time    0.4395
    FORCOR:  cpu time    0.1679: real time    0.1679
    FORHAR:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0242: real time    0.0242
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52942

 E6    (eV) :    -0.3646
 E8    (eV) :    -0.1648
 % E8        : 31.13
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4762.26540  4778.75589 -5631.81028   137.08720     0.69270    -0.90895
  Hartree  4722.46898  4734.65999 -4574.97224    67.92445     0.31058    -0.45396
  E(xc)    -113.48170  -113.59040  -117.68998     0.50871     0.00187    -0.00210
  Local   -9832.17041 -9860.01831  9809.45025  -196.48556    -0.96871     1.33483
  n-local   -17.82293   -19.05027   -20.00613     1.20776    -0.00344     0.00014
  augment    -2.24958    -2.24707    -2.17281    -0.04512    -0.00005    -0.00001
  Kinetic   438.81560   447.41301   527.69578   -15.67565    -0.03338     0.03019
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26705    -0.22327    -0.00134     0.04569     0.00024    -0.00051
  -------------------------------------------------------------------------------------
  Total     -33.05933   -24.91808    -0.12440    -5.43252    -0.00020    -0.00037
  in kB     -94.52489   -71.24703    -0.35568   -15.53293    -0.00056    -0.00106
  external pressure =      -55.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -55.35 kB
  Total+kin.   -94.487     -71.214      -0.354     -15.538      -0.000       0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13110245 eV

  energy  without entropy=      -67.14291294  energy(sigma->0) =      -67.13405507
  enthalpy is  TOTEN    =       -67.13106748 eV   P V=        0.00003497

 d Force = 0.1047872E-02[ 0.702E-03, 0.139E-02]  d Energy = 0.1049889E-02-0.202E-05
 d Force = 0.2929638E+00[ 0.292E+00, 0.294E+00]  d Ewald  = 0.2929631E+00 0.765E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.131067  see above
  kinetic energy EKIN   =         0.012803
  kin. lattice  EKIN_LAT=         0.000000  (temperature   12.38 K)
  nose potential ES     =         3.522575
  nose kinetic   EPS    =         1.818327
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777362 eV

  maximum distance moved by ions :      0.59E-03

    WAVPRE:  cpu time    0.0387: real time    0.0387
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0380: real time    0.0380
     LOOP+:  cpu time    4.7428: real time    4.7428


--------------------------------------- Iteration    394(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1555: real time    0.1555
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7359: real time    0.7359
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0560
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.9557: real time    0.9557

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.6362012E-03  (-0.4645084E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6156154 magnetization 

  free energy =  -0.666023161309E+02  energy without entropy=  -0.666141291850E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1552: real time    0.1552
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7062: real time    0.7062
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.9441: real time    0.9441

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.3831959E-04  (-0.8210728E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6155996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6140
  1.5817  1.5817  0.2697  0.2697  0.6656  0.6656  0.7327  0.7327  0.6292  0.7172
  0.7172  0.7254  0.9105  0.9105  1.2815  1.2815  1.8808  1.8808  2.5874  2.5874
  2.8396  2.3305  2.3305  2.6501  2.5572  2.5572  2.4835  2.4835  2.3808  2.3808
  2.2365  2.2365  1.9642  1.2049  1.3466  1.5625  1.5625

  free energy =  -0.666023544505E+02  energy without entropy=  -0.666141751159E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1619
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7113: real time    0.7113
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0293: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    0.9596: real time    0.9596

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.5566825E-05  (-0.4930191E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6156003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6075
  2.9235  2.6255  2.6255  1.9556  1.9556  2.6687  2.3313  2.3313  2.4868  2.4868
  2.4876  2.4876  2.4037  2.4037  2.3043  2.3043  1.4844  1.4844  1.9770  1.9770
  0.2930  0.2930  0.6862  0.6862  0.9338  0.9338  1.2739  1.2739  0.5933  0.5933
  0.6641  0.6641  0.8550  0.8550  0.8222  1.5337  1.1705  1.2566

  free energy =  -0.666023600173E+02  energy without entropy=  -0.666141813482E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6168: real time    0.6168
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0561
    MIXING:  cpu time    0.0298: real time    0.0299
    --------------------------------------------
      LOOP:  cpu time    0.8620: real time    0.8622

 eigenvalue-minimisations  :   174
 total energy-change (2. order) :-0.1327910E-05  (-0.1497952E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6155989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6087
  0.2489  0.2489  0.7155  0.7155  1.4768  1.4768  0.6045  0.6045  1.1563  1.1563
  0.8181  0.8181  0.6382  0.7478  0.8089  0.8089  1.1246  1.1246  1.3213  1.3213
  1.9068  1.9068  2.6064  2.6064  2.9463  2.2823  2.2823  1.9222  1.9222  2.7502
  1.9899  2.6491  2.5323  2.5323  2.4747  2.4747  2.3548  2.3548  2.3093

  free energy =  -0.666023613452E+02  energy without entropy=  -0.666141825808E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1607
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5397: real time    0.5397
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7025: real time    0.7025

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.6768473E-06  (-0.1791593E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6155989 magnetization 

  free energy =  -0.666023620220E+02  energy without entropy=  -0.666141830846E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0540: real time    0.0540
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1633: real time    0.1633
    STRESS:  cpu time    0.4453: real time    0.4453
    FORCOR:  cpu time    0.1688: real time    0.1754
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0267: real time    0.0267
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52944

 E6    (eV) :    -0.3646
 E8    (eV) :    -0.1648
 % E8        : 31.13
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.82906  4778.96157 -5631.80946   136.61306     0.73174    -0.94316
  Hartree  4722.39245  4734.56666 -4575.02603    67.71700     0.32957    -0.47024
  E(xc)    -113.47801  -113.58364  -117.68468     0.50768     0.00197    -0.00219
  Local   -9831.72816 -9860.08978  9809.51903  -195.83842    -1.02518     1.38431
  n-local   -17.81457   -19.04160   -19.99956     1.20468    -0.00352     0.00030
  augment    -2.24859    -2.24634    -2.17220    -0.04498    -0.00006    -0.00000
  Kinetic   438.85070   447.29938   527.66874   -15.62545    -0.03565     0.03148
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26768    -0.22346    -0.00134     0.04577     0.00024    -0.00053
  -------------------------------------------------------------------------------------
  Total     -33.08244   -24.97485    -0.12315    -5.42066    -0.00088    -0.00003
  in kB     -94.59097   -71.40934    -0.35211   -15.49902    -0.00252    -0.00007
  external pressure =      -55.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -55.43 kB
  Total+kin.   -94.553     -71.374      -0.351     -15.505      -0.003       0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13180336 eV

  energy  without entropy=      -67.14362442  energy(sigma->0) =      -67.13475862
  enthalpy is  TOTEN    =       -67.13176838 eV   P V=        0.00003497

 d Force = 0.6997423E-03[ 0.343E-03, 0.106E-02]  d Energy = 0.7009034E-03-0.116E-05
 d Force = 0.2298377E+00[ 0.229E+00, 0.231E+00]  d Ewald  = 0.2298371E+00 0.643E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1567


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.131768  see above
  kinetic energy EKIN   =         0.012976
  kin. lattice  EKIN_LAT=         0.000000  (temperature   12.55 K)
  nose potential ES     =         3.535151
  nose kinetic   EPS    =         1.806279
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777363 eV

  maximum distance moved by ions :      0.63E-03

    WAVPRE:  cpu time    0.0352: real time    0.0352
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    5.5735: real time    5.5804


--------------------------------------- Iteration    395(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6982: real time    0.6982
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.9191: real time    0.9191

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.2711676E-03  (-0.4622495E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6154996 magnetization 

  free energy =  -0.666026325128E+02  energy without entropy=  -0.666144410781E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6935: real time    0.6935
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.9331: real time    0.9331

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.4007206E-04  (-0.8069609E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6154924 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6645
  0.1836  0.7586  0.7586  1.0630  1.0630  0.6041  0.6041  0.7468  0.7468  1.4247
  1.4247  0.7155  0.7973  1.0742  1.0742  1.1008  1.7799  1.7799  3.0180  2.0344
  2.0344  1.6694  2.8550  1.9065  2.4029  2.4029  2.1133  2.3154  2.3154  2.3955
  2.3955  2.5738  2.4914  2.4914  2.5089  2.2996

  free energy =  -0.666026725849E+02  energy without entropy=  -0.666144869458E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1623
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7811: real time    0.7811
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    1.0265: real time    1.0265

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.5287347E-05  (-0.4746909E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6154965 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6514
  3.1399  0.2928  0.2928  0.7801  0.7801  0.5610  0.5610  1.3783  1.3783  0.8253
  0.8253  0.7198  0.7198  0.7622  1.0786  1.0786  1.4066  1.4066  1.7250  1.7250
  2.8599  1.7225  2.5160  2.5160  2.1169  2.1169  1.9231  2.2482  2.2482  2.5778
  2.5622  2.5059  2.5059  2.3942  2.3942  2.2277  2.2277

  free energy =  -0.666026778722E+02  energy without entropy=  -0.666144923464E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1597: real time    0.1597
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6022: real time    0.6022
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.8467: real time    0.8467

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1349779E-05  (-0.1310443E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6154953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6571
  0.2335  0.7954  0.7954  0.5013  0.5013  1.3149  1.3149  0.9355  0.9355  0.7316
  0.7316  0.7534  0.8884  0.8884  1.2229  1.2229  1.1111  2.0208  2.0208  1.6424
  1.6424  3.1088  2.9207  1.7448  1.9114  2.4255  2.4255  2.1924  2.1924  2.2563
  2.2563  2.2713  2.5850  2.5850  2.5242  2.5242  2.4202  2.4202

  free energy =  -0.666026792220E+02  energy without entropy=  -0.666144936440E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5135: real time    0.5135
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6753: real time    0.6753

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.1852904E-06  (-0.1677816E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6154953 magnetization 

  free energy =  -0.666026794073E+02  energy without entropy=  -0.666144938428E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0552: real time    0.0552
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1642: real time    0.1642
    STRESS:  cpu time    0.4422: real time    0.4422
    FORCOR:  cpu time    0.2114: real time    0.2118
    FORHAR:  cpu time    0.0454: real time    0.0454
    MIXING:  cpu time    0.0286: real time    0.0286
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52944

 E6    (eV) :    -0.3646
 E8    (eV) :    -0.1648
 % E8        : 31.13
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.38576  4779.24143 -5631.80893   136.06634     0.76696    -0.97131
  Hartree  4722.32839  4734.50742 -4575.06273    67.50934     0.34679    -0.48297
  E(xc)    -113.47611  -113.57844  -117.68112     0.50635     0.00206    -0.00227
  Local   -9831.29242 -9860.25943  9809.56538  -195.13280    -1.07625     1.42407
  n-local   -17.80843   -19.03534   -19.99450     1.20163    -0.00355     0.00047
  augment    -2.24781    -2.24588    -2.17177    -0.04476    -0.00006     0.00000
  Kinetic   438.89916   447.19651   527.64924   -15.56240    -0.03765     0.03274
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26799    -0.22322    -0.00134     0.04605     0.00025    -0.00055
  -------------------------------------------------------------------------------------
  Total     -33.09711   -25.01460    -0.12343    -5.41025    -0.00146     0.00019
  in kB     -94.63291   -71.52300    -0.35291   -15.46926    -0.00417     0.00053
  external pressure =      -55.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -55.48 kB
  Total+kin.   -94.596     -71.486      -0.352     -15.474      -0.006       0.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13211476 eV

  energy  without entropy=      -67.14392920  energy(sigma->0) =      -67.13506837
  enthalpy is  TOTEN    =       -67.13207979 eV   P V=        0.00003497

 d Force = 0.3110377E-03[-0.431E-04, 0.665E-03]  d Energy = 0.3114029E-03-0.365E-06
 d Force = 0.1629192E+00[ 0.162E+00, 0.164E+00]  d Ewald  = 0.1629189E+00 0.240E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1613: real time    0.1614


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.132080  see above
  kinetic energy EKIN   =         0.012765
  kin. lattice  EKIN_LAT=         0.000000  (temperature   12.34 K)
  nose potential ES     =         3.547684
  nose kinetic   EPS    =         1.794271
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777359 eV

  maximum distance moved by ions :      0.65E-03

    WAVPRE:  cpu time    0.0359: real time    0.0359
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0370: real time    0.0370
     LOOP+:  cpu time    5.6020: real time    5.6025


--------------------------------------- Iteration    396(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6908: real time    0.6909
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    0.9123: real time    0.9124

 eigenvalue-minimisations  :   206
 total energy-change (2. order) : 0.7882923E-04  (-0.4475792E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6154264 magnetization 

  free energy =  -0.666026003928E+02  energy without entropy=  -0.666143853127E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1628: real time    0.1629
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.7353: real time    0.7353
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0520: real time    0.0520
    MIXING:  cpu time    0.0272: real time    0.0272
    --------------------------------------------
      LOOP:  cpu time    0.9798: real time    0.9800

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.3675758E-04  (-0.7744112E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6154259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7087
  0.1015  2.1392  2.1392  0.4357  0.7054  0.7054  0.8441  0.8441  0.6743  0.6743
  1.1377  1.1377  0.8733  0.8733  1.0654  1.5917  1.5917  1.5266  1.5266  3.0393
  2.9461  2.1460  2.1460  2.0841  2.1751  2.1751  2.6726  2.6288  2.6288  2.3929
  2.3929  2.5177  2.5177  2.3325  2.4229

  free energy =  -0.666026371503E+02  energy without entropy=  -0.666144266031E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1580
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6991: real time    0.6991
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0253: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    0.9387: real time    0.9387

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.5497948E-05  (-0.4576354E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6154332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6811
  0.2614  0.2614  2.2589  2.2589  0.4451  0.5121  0.5121  0.8471  0.8471  0.7043
  0.7043  0.8784  0.8784  1.2250  1.2250  3.0411  2.9742  1.2495  1.5934  1.5934
  1.4445  1.4445  2.6898  2.6898  2.1476  2.1476  2.6337  2.0829  2.2578  2.2578
  2.5084  2.5084  2.3942  2.3942  2.3228  2.3228

  free energy =  -0.666026426483E+02  energy without entropy=  -0.666144319886E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1618
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5903: real time    0.5903
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0517: real time    0.0517
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    0.8318: real time    0.8318

 eigenvalue-minimisations  :   170
 total energy-change (2. order) :-0.1365502E-05  (-0.1568741E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6154322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7020
  0.1055  2.4346  2.4346  0.6694  0.6694  0.4461  0.4461  0.6943  0.6943  1.1376
  1.1376  0.7191  1.2767  1.2767  0.9317  0.9317  1.2468  1.5335  1.5335  3.0934
  1.4759  1.6647  2.8773  2.7299  2.7299  2.1172  2.1172  2.2477  2.2477  2.1883
  2.1883  2.6475  2.3554  2.4453  2.4453  2.5419  2.5419

  free energy =  -0.666026440138E+02  energy without entropy=  -0.666144334629E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1768: real time    0.1770
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.5405: real time    0.5405
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7198: real time    0.7200

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.9995856E-06  (-0.1751432E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6154322 magnetization 

  free energy =  -0.666026450134E+02  energy without entropy=  -0.666144346765E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0528: real time    0.0528
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1634: real time    0.1634
    STRESS:  cpu time    0.4498: real time    0.4498
    FORCOR:  cpu time    0.1662: real time    0.1662
    FORHAR:  cpu time    0.0421: real time    0.0421
    MIXING:  cpu time    0.0269: real time    0.0269
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52941

 E6    (eV) :    -0.3646
 E8    (eV) :    -0.1648
 % E8        : 31.13
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4760.95123  4779.58149 -5631.80869   135.46590     0.79849    -0.99329
  Hartree  4722.27936  4734.48214 -4575.08305    67.30607     0.36229    -0.49226
  E(xc)    -113.47581  -113.57472  -117.67913     0.50479     0.00213    -0.00233
  Local   -9830.87950 -9860.51504  9809.59070  -194.38956    -1.12211     1.45416
  n-local   -17.80463   -19.03175   -19.99126     1.19866    -0.00355     0.00065
  augment    -2.24724    -2.24567    -2.17150    -0.04449    -0.00007     0.00001
  Kinetic   438.95820   447.10759   527.63874   -15.48862    -0.03937     0.03396
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26801    -0.22261    -0.00134     0.04651     0.00025    -0.00056
  -------------------------------------------------------------------------------------
  Total     -33.10404   -25.03622    -0.12318    -5.40073    -0.00193     0.00033
  in kB     -94.65273   -71.58483    -0.35220   -15.44204    -0.00553     0.00096
  external pressure =      -55.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -55.51 kB
  Total+kin.   -94.619     -71.548      -0.351     -15.446      -0.008       0.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13205157 eV

  energy  without entropy=      -67.14384123  energy(sigma->0) =      -67.13499899
  enthalpy is  TOTEN    =       -67.13201660 eV   P V=        0.00003497

 d Force =-0.6194176E-04[-0.400E-03, 0.276E-03]  d Energy =-0.6318944E-04 0.125E-05
 d Force = 0.9422990E-01[ 0.933E-01, 0.952E-01]  d Ewald  = 0.9423022E-01-0.317E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1669: real time    0.1669


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.132017  see above
  kinetic energy EKIN   =         0.012203
  kin. lattice  EKIN_LAT=         0.000000  (temperature   11.80 K)
  nose potential ES     =         3.560176
  nose kinetic   EPS    =         1.782287
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777350 eV

  maximum distance moved by ions :      0.64E-03

    WAVPRE:  cpu time    0.0359: real time    0.0359
    FEWALD:  cpu time    0.0009: real time    0.0009
    ORTHCH:  cpu time    0.0417: real time    0.0417
     LOOP+:  cpu time    5.5489: real time    5.5494


--------------------------------------- Iteration    397(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1664: real time    0.1664
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7437: real time    0.7437
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.9732: real time    0.9733

 eigenvalue-minimisations  :   212
 total energy-change (2. order) : 0.3603834E-03  (-0.4224286E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6153990 magnetization 

  free energy =  -0.666022836304E+02  energy without entropy=  -0.666140247967E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1622: real time    0.1622
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.7022: real time    0.7023
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0521: real time    0.0521
    MIXING:  cpu time    0.0334: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time    0.9523: real time    0.9523

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.3633172E-04  (-0.7260797E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6154047 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6956
  3.2120  0.1633  0.4112  0.4112  2.0918  2.0918  0.6600  0.6600  0.9704  0.9704
  0.6141  0.8340  0.8340  0.8257  0.9114  1.1742  1.1742  1.2811  1.2811  1.3644
  1.3644  2.9697  2.9697  1.4495  2.3680  2.3680  1.7865  2.2223  2.2223  2.1401
  2.1401  2.6539  2.6539  2.5921  2.5921  2.5243  2.3984  2.3984  2.3778

  free energy =  -0.666023199621E+02  energy without entropy=  -0.666140652839E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1640: real time    0.1640
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7405: real time    0.7406
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9868: real time    0.9868

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.4588390E-05  (-0.4336971E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6154164 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6831
  3.4441  0.1991  0.4600  0.4600  1.0354  1.0354  0.6532  0.7253  0.7253  0.8397
  0.8397  1.1066  1.1066  2.4130  2.4130  3.0103  1.0502  1.2583  1.2583  1.3169
  1.5415  1.5415  2.7233  2.7233  2.6597  2.6597  2.2593  2.2593  1.9188  1.9188
  2.2528  2.2528  2.3907  2.1534  2.3030

  free energy =  -0.666023245505E+02  energy without entropy=  -0.666140695977E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1689: real time    0.1689
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6352: real time    0.6352
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.8066: real time    0.8066

 eigenvalue-minimisations  :   182
 total energy-change (2. order) :-0.3405953E-06  (-0.1449443E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6154164 magnetization 

  free energy =  -0.666023248911E+02  energy without entropy=  -0.666140699755E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0526: real time    0.0526
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1652: real time    0.1652
    STRESS:  cpu time    0.4454: real time    0.4454
    FORCOR:  cpu time    0.1666: real time    0.1666
    FORHAR:  cpu time    0.0422: real time    0.0422
    MIXING:  cpu time    0.0241: real time    0.0241
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52936

 E6    (eV) :    -0.3646
 E8    (eV) :    -0.1648
 % E8        : 31.13
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4760.53995  4779.96710 -5631.80871   134.83192     0.82645    -1.00901
  Hartree  4722.24645  4734.49050 -4575.08739    67.11271     0.37607    -0.49813
  E(xc)    -113.47706  -113.57257  -117.67871     0.50307     0.00220    -0.00238
  Local   -9830.50253 -9860.84389  9809.59559  -193.63178    -1.16285     1.47457
  n-local   -17.80332   -19.03096   -19.99009     1.19586    -0.00352     0.00083
  augment    -2.24692    -2.24574    -2.17143    -0.04419    -0.00007     0.00002
  Kinetic   439.02522   447.03546   527.63750   -15.40673    -0.04081     0.03511
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26776    -0.22169    -0.00134     0.04713     0.00025    -0.00057
  -------------------------------------------------------------------------------------
  Total     -33.10361   -25.03943    -0.12223    -5.39199    -0.00228     0.00044
  in kB     -94.65152   -71.59401    -0.34949   -15.41706    -0.00653     0.00127
  external pressure =      -55.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -55.51 kB
  Total+kin.   -94.621     -71.558      -0.348     -15.418      -0.009       0.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13168355 eV

  energy  without entropy=      -67.14342863  energy(sigma->0) =      -67.13461982
  enthalpy is  TOTEN    =       -67.13164857 eV   P V=        0.00003497

 d Force =-0.3670354E-03[-0.679E-03,-0.551E-04]  d Energy =-0.3680224E-03 0.987E-06
 d Force = 0.2568227E-01[ 0.247E-01, 0.266E-01]  d Ewald  = 0.2568261E-01-0.349E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1601


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.131649  see above
  kinetic energy EKIN   =         0.011369
  kin. lattice  EKIN_LAT=         0.000000  (temperature   10.99 K)
  nose potential ES     =         3.572626
  nose kinetic   EPS    =         1.770314
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777340 eV

  maximum distance moved by ions :      0.61E-03

    WAVPRE:  cpu time    0.0360: real time    0.0360
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0371: real time    0.0371
     LOOP+:  cpu time    4.8684: real time    4.8685


--------------------------------------- Iteration    398(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1620: real time    0.1620
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7277: real time    0.7278
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.9521: real time    0.9521

 eigenvalue-minimisations  :   212
 total energy-change (2. order) : 0.5364299E-03  (-0.3904638E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6154175 magnetization 

  free energy =  -0.666017881205E+02  energy without entropy=  -0.666134640032E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1706: real time    0.1707
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7413: real time    0.7414
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0268: real time    0.0268
    --------------------------------------------
      LOOP:  cpu time    0.9955: real time    0.9957

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.3504289E-04  (-0.6703500E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6154283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6569
  3.4412  0.2209  0.4963  0.4963  3.0257  0.7462  0.7462  1.1628  1.1628  0.5633
  0.7198  0.7198  1.2363  1.2363  0.9348  0.9348  1.3165  1.3165  1.2098  1.2098
  2.6521  2.6521  1.3195  1.5051  2.7236  2.7236  2.5870  2.5870  2.2181  2.2181
  1.8896  2.0162  2.0162  2.2465  2.2465  2.4392  2.3702

  free energy =  -0.666018231634E+02  energy without entropy=  -0.666135027910E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7137: real time    0.7138
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0388: real time    0.0388
    --------------------------------------------
      LOOP:  cpu time    0.9704: real time    0.9705

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.4609436E-05  (-0.4050254E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6154409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6535
  3.3456  2.9592  2.9592  0.2932  0.5644  0.5644  0.6254  0.6254  0.4755  1.2471
  1.2471  2.6530  2.6530  1.0945  1.0945  2.6909  1.6960  1.6960  2.5218  2.5218
  2.2964  2.2964  2.4081  2.4081  2.2441  2.2441  1.9986  1.9986  0.7398  0.7398
  1.7269  0.8366  1.0203  1.0203  1.2485  1.2485  1.4151  1.4151

  free energy =  -0.666018277729E+02  energy without entropy=  -0.666135072672E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1570
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6550: real time    0.6553
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0548
    MIXING:  cpu time    0.0304: real time    0.0304
    --------------------------------------------
      LOOP:  cpu time    0.8991: real time    0.8994

 eigenvalue-minimisations  :   182
 total energy-change (2. order) :-0.2142598E-05  (-0.1468967E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6154395 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6706
  3.4702  3.1558  3.1558  0.5256  0.5256  0.3456  1.2449  1.2449  0.6679  0.6679
  0.5676  0.6509  0.6509  1.1260  1.1260  0.7786  0.9547  0.9547  1.2441  1.2441
  1.1685  1.7681  1.7681  1.5288  1.5288  2.7829  2.5091  2.5091  2.6708  2.5614
  2.5614  2.2747  2.2747  2.0771  2.0771  1.9382  2.3197  2.3197  2.2150

  free energy =  -0.666018299155E+02  energy without entropy=  -0.666135094930E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1603
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5403: real time    0.5404
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.7853: real time    0.7853

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1907684E-05  (-0.3774097E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6154393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7289
  3.6412  0.5806  0.5806  0.3644  0.7159  0.7159  1.6232  1.6232  0.5460  3.0565
  0.6778  0.8212  0.9887  0.9887  1.0599  1.2865  1.2865  1.4185  2.8306  1.7104
  1.7104  2.3098  2.3098  2.6387  2.5659  2.5659  2.4130  2.4130  1.9871  1.9871
  2.1309  2.1309  2.3369  2.2892  2.2050

  free energy =  -0.666018318231E+02  energy without entropy=  -0.666135110566E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1627: real time    0.1627
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5085: real time    0.5086
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6733: real time    0.6733

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.2392599E-06  (-0.1611676E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6154393 magnetization 

  free energy =  -0.666018320624E+02  energy without entropy=  -0.666135110579E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0557: real time    0.0557
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1787: real time    0.1787
    STRESS:  cpu time    0.4423: real time    0.4423
    FORCOR:  cpu time    0.1693: real time    0.1693
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0243: real time    0.0244
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52930

 E6    (eV) :    -0.3645
 E8    (eV) :    -0.1647
 % E8        : 31.13
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4760.16468  4780.38366 -5631.80897   134.18505     0.85088    -1.01845
  Hartree  4722.22941  4734.52963 -4575.07576    66.93474     0.38804    -0.50055
  E(xc)    -113.47990  -113.57211  -117.67995     0.50124     0.00225    -0.00241
  Local   -9830.17224 -9861.23046  9809.57941  -192.88285    -1.19837     1.48526
  n-local   -17.80411   -19.03274   -19.99055     1.19335    -0.00348     0.00102
  augment    -2.24684    -2.24606    -2.17153    -0.04385    -0.00008     0.00003
  Kinetic   439.09667   446.98147   527.64380   -15.32009    -0.04194     0.03614
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26730    -0.22053    -0.00134     0.04789     0.00026    -0.00057
  -------------------------------------------------------------------------------------
  Total     -33.09728   -25.02479    -0.12255    -5.38452    -0.00243     0.00046
  in kB     -94.63340   -71.55215    -0.35039   -15.39568    -0.00696     0.00131
  external pressure =      -55.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -55.49 kB
  Total+kin.   -94.606     -71.518      -0.349     -15.394      -0.010       0.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13112796 eV

  energy  without entropy=      -67.14280695  energy(sigma->0) =      -67.13404771
  enthalpy is  TOTEN    =       -67.13109298 eV   P V=        0.00003497

 d Force =-0.5602429E-03[-0.834E-03,-0.286E-03]  d Energy =-0.5555896E-03-0.465E-05
 d Force =-0.4102212E-01[-0.419E-01,-0.401E-01]  d Ewald  =-0.4102192E-01-0.196E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1773: real time    0.1773


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.131093  see above
  kinetic energy EKIN   =         0.010381
  kin. lattice  EKIN_LAT=         0.000000  (temperature   10.04 K)
  nose potential ES     =         3.585034
  nose kinetic   EPS    =         1.758344
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777334 eV

  maximum distance moved by ions :      0.56E-03

    WAVPRE:  cpu time    0.0362: real time    0.0362
    FEWALD:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.0408: real time    0.0408
     LOOP+:  cpu time    6.4638: real time    6.4647


--------------------------------------- Iteration    399(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1641: real time    0.1641
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.7107: real time    0.7107
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.9411: real time    0.9411

 eigenvalue-minimisations  :   212
 total energy-change (2. order) : 0.5800998E-03  (-0.3560891E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6154760 magnetization 

  free energy =  -0.666012517233E+02  energy without entropy=  -0.666128399703E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1622: real time    0.1622
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6731: real time    0.6731
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    0.9202: real time    0.9202

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.2804832E-04  (-0.6058873E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6154925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7032
  3.6398  0.6164  0.6164  0.3221  3.0942  0.7371  0.7371  0.6224  0.6224  0.7156
  0.9667  0.9667  0.8757  0.8757  1.7399  1.7399  1.2589  1.2589  1.2690  2.7806
  2.7806  1.4694  2.3136  2.3136  1.7255  1.7255  2.0750  2.0750  2.5507  2.5507
  1.9260  2.4149  2.4149  2.4567  2.3178  2.2665  2.1872

  free energy =  -0.666012797716E+02  energy without entropy=  -0.666128713514E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1615: real time    0.1615
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7547: real time    0.7547
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.0020: real time    1.0020

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.7855103E-05  (-0.4046640E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6155043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6839
  3.7067  0.5784  0.5784  0.3031  3.0650  0.7029  0.7029  0.5268  0.8362  0.8362
  0.6677  0.9839  0.9839  0.8327  1.7217  1.7217  0.9610  1.2346  1.2346  1.3931
  1.3931  2.3387  2.3387  2.7373  2.7373  1.6824  2.5535  2.5535  2.0663  2.0663
  1.8449  2.4662  2.4662  2.0208  2.3822  2.2987  2.2987  2.1720

  free energy =  -0.666012876267E+02  energy without entropy=  -0.666128789348E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1618
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5626: real time    0.5626
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7263: real time    0.7263

 eigenvalue-minimisations  :   154
 total energy-change (2. order) : 0.4132703E-06  (-0.9941955E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6155043 magnetization 

  free energy =  -0.666012872135E+02  energy without entropy=  -0.666128786697E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0542: real time    0.0542
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1641: real time    0.1642
    STRESS:  cpu time    0.4454: real time    0.4454
    FORCOR:  cpu time    0.1681: real time    0.1681
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0289: real time    0.0289
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52922

 E6    (eV) :    -0.3645
 E8    (eV) :    -0.1647
 % E8        : 31.13
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.83606  4780.81704 -5631.80942   133.54540     0.87175    -1.02159
  Hartree  4722.22847  4734.60037 -4575.04942    66.77606     0.39825    -0.49967
  E(xc)    -113.48403  -113.57319  -117.68265     0.49932     0.00230    -0.00243
  Local   -9829.89730 -9861.66434  9809.54429  -192.16399    -1.22869     1.48643
  n-local   -17.80724   -19.03705   -19.99296     1.19107    -0.00341     0.00120
  augment    -2.24699    -2.24663    -2.17181    -0.04351    -0.00008     0.00004
  Kinetic   439.17095   446.94792   527.65888   -15.23073    -0.04284     0.03706
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26665    -0.21923    -0.00134     0.04875     0.00027    -0.00057
  -------------------------------------------------------------------------------------
  Total     -33.08438   -24.99274    -0.12209    -5.37762    -0.00245     0.00045
  in kB     -94.59652   -71.46051    -0.34909   -15.37595    -0.00701     0.00129
  external pressure =      -55.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -55.45 kB
  Total+kin.   -94.572     -71.429      -0.348     -15.371      -0.010       0.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13050998 eV

  energy  without entropy=      -67.14210144  energy(sigma->0) =      -67.13340784
  enthalpy is  TOTEN    =       -67.13047501 eV   P V=        0.00003497

 d Force =-0.6185279E-03[-0.855E-03,-0.382E-03]  d Energy =-0.6179797E-03-0.548E-06
 d Force =-0.1043152E+00[-0.105E+00,-0.103E+00]  d Ewald  =-0.1043148E+00-0.434E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1578


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.130475  see above
  kinetic energy EKIN   =         0.009376
  kin. lattice  EKIN_LAT=         0.000000  (temperature    9.07 K)
  nose potential ES     =         3.597400
  nose kinetic   EPS    =         1.746374
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777325 eV

  maximum distance moved by ions :      0.50E-03

    WAVPRE:  cpu time    0.0365: real time    0.0366
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    4.7440: real time    4.7441


--------------------------------------- Iteration    400(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1608
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7115: real time    0.7115
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.9359: real time    0.9359

 eigenvalue-minimisations  :   212
 total energy-change (2. order) : 0.4956414E-03  (-0.3242265E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6155734 magnetization 

  free energy =  -0.666007919854E+02  energy without entropy=  -0.666122719176E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6924: real time    0.6924
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0536: real time    0.0536
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.9354: real time    0.9355

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.2453075E-04  (-0.5593096E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6156011 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6866
  3.7026  0.2766  0.4986  0.4986  0.5726  0.5726  0.8884  0.8884  0.7211  0.7211
  1.0265  1.0265  1.0121  1.0121  1.7013  1.7013  1.2126  2.7912  2.7912  2.3909
  2.3909  1.7389  1.7389  2.6948  1.6785  1.9332  1.9332  2.3563  2.3563  2.1454
  2.1970  2.5135  2.4612  2.4612  2.4265

  free energy =  -0.666008165161E+02  energy without entropy=  -0.666122997224E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1569
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7629: real time    0.7630
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0549
    MIXING:  cpu time    0.0257: real time    0.0257
    --------------------------------------------
      LOOP:  cpu time    1.0022: real time    1.0024

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.7273406E-05  (-0.3572229E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6156069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6867
  3.7464  0.6941  0.6941  0.2972  0.8539  0.8539  0.4244  0.5618  0.5618  0.5710
  1.1802  1.1802  1.0067  1.0067  0.9430  2.0370  2.0370  1.2530  1.5253  1.5253
  2.7877  2.7877  2.3771  2.3771  1.9286  1.9286  2.0850  2.0850  2.3604  2.3604
  2.5959  2.5497  2.5497  2.3997  2.3997  2.1950

  free energy =  -0.666008237895E+02  energy without entropy=  -0.666123072083E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1582: real time    0.1582
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5457: real time    0.5457
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0266: real time    0.0266
    --------------------------------------------
      LOOP:  cpu time    0.7874: real time    0.7874

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.1846644E-05  (-0.8349241E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6156065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7008
  3.7653  0.2364  0.6481  0.6481  0.8476  0.8476  0.4659  0.5428  0.5428  0.6939
  1.0280  1.0280  0.9239  0.9239  1.3398  1.3398  1.3027  2.3678  2.3678  2.8058
  2.8058  2.8187  1.5863  1.5863  1.8746  1.8746  2.0271  2.0271  2.4147  2.4147
  2.3847  2.3847  2.5475  2.4942  2.4554  2.3683  2.1978

  free energy =  -0.666008256362E+02  energy without entropy=  -0.666123092198E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1603
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5264: real time    0.5264
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6887: real time    0.6887

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.5875868E-06  (-0.2981692E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6156065 magnetization 

  free energy =  -0.666008262237E+02  energy without entropy=  -0.666123099893E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0543: real time    0.0543
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1620: real time    0.1620
    STRESS:  cpu time    0.4353: real time    0.4353
    FORCOR:  cpu time    0.1960: real time    0.1960
    FORHAR:  cpu time    0.0424: real time    0.0425
    MIXING:  cpu time    0.0305: real time    0.0305
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52914

 E6    (eV) :    -0.3644
 E8    (eV) :    -0.1647
 % E8        : 31.13
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.56248  4781.25415 -5631.81003   132.93171     0.88897    -1.01852
  Hartree  4722.24220  4734.69824 -4575.00881    66.64012     0.40662    -0.49558
  E(xc)    -113.48937  -113.57579  -117.68678     0.49738     0.00233    -0.00244
  Local   -9829.68404 -9862.12951  9809.49065  -191.49462    -1.25363     1.47827
  n-local   -17.81223   -19.04369   -19.99694     1.18914    -0.00333     0.00138
  augment    -2.24737    -2.24742    -2.17225    -0.04318    -0.00008     0.00005
  Kinetic   439.24412   446.93558   527.68105   -15.14151    -0.04344     0.03781
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26587    -0.21784    -0.00134     0.04969     0.00027    -0.00057
  -------------------------------------------------------------------------------------
  Total     -33.06772   -24.94391    -0.12210    -5.37127    -0.00229     0.00041
  in kB     -94.54889   -71.32089    -0.34910   -15.35782    -0.00653     0.00118
  external pressure =      -55.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -55.39 kB
  Total+kin.   -94.527     -71.293      -0.348     -15.350      -0.009       0.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12996991 eV

  energy  without entropy=      -67.14145367  energy(sigma->0) =      -67.13284085
  enthalpy is  TOTEN    =       -67.12993493 eV   P V=        0.00003497

 d Force =-0.5426056E-03[-0.742E-03,-0.343E-03]  d Energy =-0.5400743E-03-0.253E-05
 d Force =-0.1629334E+00[-0.164E+00,-0.162E+00]  d Ewald  =-0.1629334E+00 0.987E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.129935  see above
  kinetic energy EKIN   =         0.008485
  kin. lattice  EKIN_LAT=         0.000000  (temperature    8.21 K)
  nose potential ES     =         3.609724
  nose kinetic   EPS    =         1.734406
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777320 eV

  maximum distance moved by ions :      0.42E-03


 mean value of Nose-termostat <S>:     5.748 mean value of <T> :    11.034
 mean temperature <T/S>/<1/S>  :    11.045

    WAVPRE:  cpu time    0.0352: real time    0.0352
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0376: real time    0.0376
     LOOP+:  cpu time    5.5203: real time    5.5206


--------------------------------------- Iteration    401(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6226: real time    0.6226
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8446: real time    0.8446

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.3006603E-03  (-0.2992338E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6157042 magnetization 

  free energy =  -0.666005249759E+02  energy without entropy=  -0.666118776402E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1570
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7101: real time    0.7101
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.9553: real time    0.9554

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.2387648E-04  (-0.5240005E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6157413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6894
  3.7583  0.3067  0.5737  0.5737  0.4031  0.5641  0.5641  0.7981  0.7981  0.7633
  0.7633  1.0981  1.0981  0.7917  1.5285  1.5285  1.3003  1.3003  1.2530  1.3759
  2.9050  2.9050  2.4192  2.4192  1.8730  1.8730  1.8684  2.0475  2.0475  2.7145
  2.1605  2.3767  2.3767  2.4125  2.4125  2.5553  2.5022  2.5022  2.3731

  free energy =  -0.666005488524E+02  energy without entropy=  -0.666119049861E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1538: real time    0.1538
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8072: real time    0.8072
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0567: real time    0.0567
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.0474: real time    1.0474

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.5718691E-05  (-0.3272285E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6157414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7183
  3.9301  0.7026  0.7026  0.9170  0.9170  0.3951  0.4777  0.4777  1.1526  1.1526
  0.7302  0.7302  1.1245  1.1245  1.1133  2.3142  2.3142  2.8110  2.8110  1.5337
  1.5337  1.7987  1.7987  1.6615  1.8006  2.5155  2.5155  2.6689  2.0467  2.5417
  2.4616  2.4616  2.3865  2.3106  2.2069

  free energy =  -0.666005545710E+02  energy without entropy=  -0.666119109182E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1558: real time    0.1558
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6290: real time    0.6291
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7867: real time    0.7868

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.7083545E-06  (-0.7670403E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6157414 magnetization 

  free energy =  -0.666005552794E+02  energy without entropy=  -0.666119118171E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0553: real time    0.0553
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1648: real time    0.1648
    STRESS:  cpu time    0.4483: real time    0.4483
    FORCOR:  cpu time    0.1722: real time    0.1723
    FORHAR:  cpu time    0.0434: real time    0.0434
    MIXING:  cpu time    0.0239: real time    0.0239
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52906

 E6    (eV) :    -0.3644
 E8    (eV) :    -0.1647
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.35016  4781.68307 -5631.81074   132.36047     0.90233    -1.00936
  Hartree  4722.26877  4734.82202 -4574.95555    66.52923     0.41311    -0.48840
  E(xc)    -113.49576  -113.57987  -117.69220     0.49549     0.00236    -0.00243
  Local   -9829.53492 -9862.61528  9809.42060  -190.89040    -1.27300     1.46107
  n-local   -17.81912   -19.05243   -20.00249     1.18746    -0.00322     0.00156
  augment    -2.24796    -2.24841    -2.17285    -0.04286    -0.00008     0.00006
  Kinetic   439.31449   446.94428   527.70957   -15.05443    -0.04379     0.03841
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26500    -0.21643    -0.00134     0.05067     0.00028    -0.00056
  -------------------------------------------------------------------------------------
  Total     -33.04699   -24.88070    -0.12265    -5.36437    -0.00201     0.00036
  in kB     -94.48961   -71.14014    -0.35070   -15.33808    -0.00574     0.00102
  external pressure =      -55.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -55.31 kB
  Total+kin.   -94.470     -71.115      -0.349     -15.329      -0.008       0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12961797 eV

  energy  without entropy=      -67.14097450  energy(sigma->0) =      -67.13245710
  enthalpy is  TOTEN    =       -67.12958299 eV   P V=        0.00003497

 d Force =-0.3535105E-03[-0.524E-03,-0.183E-03]  d Energy =-0.3519385E-03-0.157E-05
 d Force =-0.2158851E+00[-0.217E+00,-0.215E+00]  d Ewald  =-0.2158853E+00 0.286E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1616


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.129583  see above
  kinetic energy EKIN   =         0.007813
  kin. lattice  EKIN_LAT=         0.000000  (temperature    7.56 K)
  nose potential ES     =         3.622005
  nose kinetic   EPS    =         1.722448
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777318 eV

  maximum distance moved by ions :      0.34E-03

    WAVPRE:  cpu time    0.0360: real time    0.0360
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0369: real time    0.0369
     LOOP+:  cpu time    4.7963: real time    4.7966


--------------------------------------- Iteration    402(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1548: real time    0.1548
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6102: real time    0.6104
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8275: real time    0.8276

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.4006578E-04  (-0.2837923E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6158705 magnetization 

  free energy =  -0.666005145053E+02  energy without entropy=  -0.666117229002E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1644: real time    0.1645
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.7433: real time    0.7434
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    0.9928: real time    0.9929

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.2285298E-04  (-0.5074470E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6159118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6855
  3.8763  0.4088  0.4088  0.6394  0.6394  1.0532  1.0532  0.5188  0.7364  0.7364
  0.6726  0.8371  0.9463  0.9463  1.2850  1.2850  2.8702  2.8702  1.4298  1.4298
  2.2769  2.2769  1.4745  2.5407  2.5407  1.7452  1.7452  1.9516  1.9516  2.6204
  2.5158  2.5158  2.5415  2.2974  2.2974  2.2151  2.2151

  free energy =  -0.666005373582E+02  energy without entropy=  -0.666117500922E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1564: real time    0.1565
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.7516: real time    0.7518
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0826: real time    0.0826
    MIXING:  cpu time    0.0490: real time    0.0491
    --------------------------------------------
      LOOP:  cpu time    1.0419: real time    1.0423

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.5614679E-05  (-0.3114868E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6159086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6731
  3.8931  1.0738  1.0738  0.3976  0.3976  0.4955  0.4955  0.7578  0.7578  0.7279
  0.7279  0.7069  0.9065  0.9065  1.2751  1.2751  1.2607  1.3532  1.5876  1.5876
  2.8754  2.8754  2.2636  2.2636  2.8219  1.7486  1.7486  1.9270  1.9270  2.4881
  2.4881  2.5665  2.5530  2.4870  2.1747  2.1747  2.2977  2.2386

  free energy =  -0.666005429729E+02  energy without entropy=  -0.666117563874E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1638: real time    0.1638
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5698: real time    0.5698
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7357: real time    0.7357

 eigenvalue-minimisations  :   156
 total energy-change (2. order) :-0.6537862E-06  (-0.7991507E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6159086 magnetization 

  free energy =  -0.666005436267E+02  energy without entropy=  -0.666117571825E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0548: real time    0.0548
    FORLOC:  cpu time    0.0121: real time    0.0121
    FORNL :  cpu time    0.1805: real time    0.1805
    STRESS:  cpu time    0.4441: real time    0.4441
    FORCOR:  cpu time    0.1709: real time    0.1710
    FORHAR:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0330: real time    0.0330
    OFIELD:  cpu time    0.0001: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52898

 E6    (eV) :    -0.3643
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0056: real time    0.0056

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.20301  4782.09345 -5631.81151   131.84531     0.91162    -0.99430
  Hartree  4722.30766  4734.96932 -4574.89198    66.44535     0.41770    -0.47834
  E(xc)    -113.50304  -113.58532  -117.69872     0.49368     0.00237    -0.00240
  Local   -9829.45268 -9863.11018  9809.33707  -190.36487    -1.28656     1.43529
  n-local   -17.82770   -19.06314   -20.00946     1.18607    -0.00309     0.00173
  augment    -2.24874    -2.24957    -2.17357    -0.04258    -0.00008     0.00007
  Kinetic   439.37968   446.97440   527.74393   -14.97146    -0.04389     0.03883
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26407    -0.21506    -0.00134     0.05167     0.00029    -0.00055
  -------------------------------------------------------------------------------------
  Total     -33.02352   -24.80374    -0.12324    -5.35683    -0.00166     0.00033
  in kB     -94.42250   -70.92011    -0.35238   -15.31651    -0.00475     0.00093
  external pressure =      -55.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -55.22 kB
  Total+kin.   -94.403     -70.897      -0.351     -15.306      -0.006       0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12952686 eV

  energy  without entropy=      -67.14074041  energy(sigma->0) =      -67.13233025
  enthalpy is  TOTEN    =       -67.12949188 eV   P V=        0.00003497

 d Force =-0.9376349E-04[-0.249E-03, 0.617E-04]  d Energy =-0.9110910E-04-0.265E-05
 d Force =-0.2624523E+00[-0.264E+00,-0.261E+00]  d Ewald  =-0.2624528E+00 0.488E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1686: real time    0.1687


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.129492  see above
  kinetic energy EKIN   =         0.007419
  kin. lattice  EKIN_LAT=         0.000000  (temperature    7.17 K)
  nose potential ES     =         3.634243
  nose kinetic   EPS    =         1.710510
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777319 eV

  maximum distance moved by ions :      0.33E-03

    WAVPRE:  cpu time    0.0345: real time    0.0345
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0440: real time    0.0441
     LOOP+:  cpu time    4.7919: real time    4.7928


--------------------------------------- Iteration    403(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1660: real time    0.1660
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6241: real time    0.6245
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0529: real time    0.0529
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    0.8522: real time    0.8527

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2347346E-03  (-0.2791905E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6160657 magnetization 

  free energy =  -0.666007777076E+02  energy without entropy=  -0.666118290489E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1563: real time    0.1566
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7146: real time    0.7147
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.9543: real time    0.9545

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.2314648E-04  (-0.5064555E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6161069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6583
  0.6280  0.6280  0.3087  3.0914  0.5921  0.5921  0.7666  0.7666  1.0330  1.0330
  0.7774  0.9333  0.9333  1.0441  1.7019  1.7019  2.9594  2.9594  1.2925  1.4550
  1.4550  1.8230  1.8230  2.0931  2.0931  1.7908  2.4435  2.4435  2.6982  2.5057
  2.5057  2.5562  2.3839  2.0175  2.2109

  free energy =  -0.666008008540E+02  energy without entropy=  -0.666118582028E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1557: real time    0.1557
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7422: real time    0.7427
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0247: real time    0.0247
    --------------------------------------------
      LOOP:  cpu time    0.9798: real time    0.9803

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.3307465E-05  (-0.3079650E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6161016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6372
  3.2190  0.6093  0.6093  0.3302  2.9307  2.9307  0.6372  0.6372  0.7768  0.7768
  0.9929  0.9929  0.7089  0.7089  1.7020  1.7020  0.9233  0.9233  1.0667  1.2947
  1.6015  1.6015  2.1009  2.1009  1.7397  1.7397  2.7110  2.4297  2.4297  2.5554
  2.5001  2.5001  2.4060  1.7893  2.2230  2.0392

  free energy =  -0.666008041615E+02  energy without entropy=  -0.666118620813E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1638: real time    0.1638
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6003: real time    0.6005
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7662: real time    0.7663

 eigenvalue-minimisations  :   170
 total energy-change (2. order) :-0.2812762E-06  (-0.8554599E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6161016 magnetization 

  free energy =  -0.666008044428E+02  energy without entropy=  -0.666118622149E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0530: real time    0.0530
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1656: real time    0.1656
    STRESS:  cpu time    0.4447: real time    0.4447
    FORCOR:  cpu time    0.1683: real time    0.1683
    FORHAR:  cpu time    0.0420: real time    0.0420
    MIXING:  cpu time    0.0254: real time    0.0254
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52891

 E6    (eV) :    -0.3643
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.12299  4782.47647 -5631.81232   131.39655     0.91653    -0.97360
  Hartree  4722.35685  4735.13634 -4574.81952    66.38839     0.42028    -0.46553
  E(xc)    -113.51100  -113.59199  -117.70618     0.49200     0.00237    -0.00236
  Local   -9829.43678 -9863.60325  9809.24187  -189.92593    -1.29398     1.40131
  n-local   -17.83764   -19.07547   -20.01766     1.18493    -0.00294     0.00189
  augment    -2.24969    -2.25086    -2.17440    -0.04233    -0.00008     0.00007
  Kinetic   439.43772   447.02498   527.78314   -14.89399    -0.04373     0.03903
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26311    -0.21377    -0.00134     0.05267     0.00030    -0.00053
  -------------------------------------------------------------------------------------
  Total     -32.99831   -24.71519    -0.12405    -5.34771    -0.00125     0.00029
  in kB     -94.35042   -70.66692    -0.35468   -15.29045    -0.00356     0.00083
  external pressure =      -55.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -55.11 kB
  Total+kin.   -94.332     -70.645      -0.353     -15.281      -0.004       0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12971238 eV

  energy  without entropy=      -67.14077016  energy(sigma->0) =      -67.13247683
  enthalpy is  TOTEN    =       -67.12967741 eV   P V=        0.00003497

 d Force = 0.1842428E-03[ 0.314E-04, 0.337E-03]  d Energy = 0.1855266E-03-0.128E-05
 d Force =-0.3021852E+00[-0.303E+00,-0.301E+00]  d Ewald  =-0.3021857E+00 0.560E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1544: real time    0.1544


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.129677  see above
  kinetic energy EKIN   =         0.007311
  kin. lattice  EKIN_LAT=         0.000000  (temperature    7.07 K)
  nose potential ES     =         3.646439
  nose kinetic   EPS    =         1.698604
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777323 eV

  maximum distance moved by ions :      0.40E-03

    WAVPRE:  cpu time    0.0360: real time    0.0360
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0376: real time    0.0376
     LOOP+:  cpu time    4.6993: real time    4.7007


--------------------------------------- Iteration    404(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1570
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6178: real time    0.6178
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8385: real time    0.8385

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.4705169E-03  (-0.2842652E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6162845 magnetization 

  free energy =  -0.666012746784E+02  energy without entropy=  -0.666121594964E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1561: real time    0.1561
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6986: real time    0.6986
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0522: real time    0.0522
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    0.9370: real time    0.9370

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.2105257E-04  (-0.5157817E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6163235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6204
  3.2494  3.2494  0.6690  0.6690  0.3282  0.5933  0.5933  0.7440  0.7440  0.8367
  0.8367  0.6871  0.6871  2.7084  2.7084  1.0029  1.0029  0.9231  2.6390  2.5756
  2.3563  2.3563  2.4956  2.3624  2.3624  2.3796  1.5306  1.5306  1.7891  1.7891
  2.0878  2.0878  1.3550  1.3550  1.3499  1.5584  1.5584  1.8219

  free energy =  -0.666012957310E+02  energy without entropy=  -0.666121877554E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1553: real time    0.1553
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7519: real time    0.7523
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0531: real time    0.0531
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.9912: real time    0.9916

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.3287233E-05  (-0.3216882E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6163181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6118
  3.1651  3.1651  0.6494  0.6494  0.3471  0.6246  0.6246  0.8053  0.8053  0.5367
  0.7925  0.7925  0.7397  0.7397  1.5303  1.5303  0.9237  1.1341  1.1341  2.7332
  2.7332  1.7904  1.7904  1.3346  1.3888  1.3888  2.6380  2.6380  1.6933  1.6933
  2.4196  2.4196  2.4937  2.3734  2.3321  2.3321  2.0597  2.0597  1.8595

  free energy =  -0.666012990182E+02  energy without entropy=  -0.666121913284E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5947: real time    0.5949
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7543: real time    0.7545

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.8550687E-06  (-0.1010717E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6163181 magnetization 

  free energy =  -0.666012998733E+02  energy without entropy=  -0.666121921109E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0539: real time    0.0539
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1667: real time    0.1667
    STRESS:  cpu time    0.4444: real time    0.4444
    FORCOR:  cpu time    0.1721: real time    0.1721
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0270: real time    0.0270
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52884

 E6    (eV) :    -0.3642
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.11014  4782.82491 -5631.81313   131.02097     0.91680    -0.94757
  Hartree  4722.41535  4735.32043 -4574.74036    66.35948     0.42079    -0.45017
  E(xc)    -113.51941  -113.59964  -117.71437     0.49046     0.00236    -0.00231
  Local   -9829.48638 -9864.08569  9809.13792  -189.58077    -1.29493     1.35968
  n-local   -17.84875   -19.08915   -20.02700     1.18408    -0.00276     0.00205
  augment    -2.25079    -2.25225    -2.17532    -0.04213    -0.00008     0.00008
  Kinetic   439.48750   447.09497   527.82699   -14.82394    -0.04332     0.03904
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26215    -0.21257    -0.00134     0.05364     0.00031    -0.00051
  -------------------------------------------------------------------------------------
  Total     -32.97214   -24.61664    -0.12426    -5.33821    -0.00083     0.00028
  in kB     -94.27560   -70.38513    -0.35530   -15.26328    -0.00237     0.00080
  external pressure =      -55.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.99 kB
  Total+kin.   -94.256     -70.363      -0.354     -15.255      -0.002       0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13013841 eV

  energy  without entropy=      -67.14103065  energy(sigma->0) =      -67.13286147
  enthalpy is  TOTEN    =       -67.13010344 eV   P V=        0.00003497

 d Force = 0.4252509E-03[ 0.261E-03, 0.590E-03]  d Energy = 0.4260284E-03-0.777E-06
 d Force =-0.3347836E+00[-0.336E+00,-0.334E+00]  d Ewald  =-0.3347841E+00 0.482E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1556: real time    0.1557


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.130103  see above
  kinetic energy EKIN   =         0.007441
  kin. lattice  EKIN_LAT=         0.000000  (temperature    7.20 K)
  nose potential ES     =         3.658593
  nose kinetic   EPS    =         1.686740
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777330 eV

  maximum distance moved by ions :      0.47E-03

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0369: real time    0.0369
     LOOP+:  cpu time    4.6753: real time    4.6760


--------------------------------------- Iteration    405(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1563: real time    0.1563
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6158: real time    0.6158
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0536: real time    0.0536
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8339: real time    0.8339

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.6200178E-03  (-0.2961443E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6165212 magnetization 

  free energy =  -0.666019190361E+02  energy without entropy=  -0.666126324811E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1608
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6942: real time    0.6942
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0529: real time    0.0529
    MIXING:  cpu time    0.0249: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.9348: real time    0.9348

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.1895799E-04  (-0.5325914E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6165565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6139
  3.2219  3.2219  0.6193  0.6193  1.2689  1.2689  0.4835  0.4835  0.7324  0.7324
  0.5584  0.5584  1.0467  1.0467  0.8009  0.9711  0.9711  1.7528  1.7528  1.1678
  1.3870  1.3870  2.2085  2.2085  2.6442  2.6442  2.4270  2.4270  2.5144  2.5144
  2.4760  2.3164  1.7230  1.8043  1.9476  2.1918

  free energy =  -0.666019379940E+02  energy without entropy=  -0.666126596189E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7836: real time    0.7841
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0305: real time    0.0305
    --------------------------------------------
      LOOP:  cpu time    1.0279: real time    1.0284

 eigenvalue-minimisations  :   244
 total energy-change (2. order) :-0.4866581E-05  (-0.3477941E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6165532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6050
  3.1824  3.1824  0.6274  0.6274  0.3532  1.3373  1.3373  0.8059  0.8059  0.6935
  0.6935  0.6456  0.6456  0.7310  1.0398  1.0398  0.9836  0.9836  1.6852  1.6852
  1.1809  1.4318  1.4318  2.2332  2.2332  2.5222  2.5222  2.6686  2.6440  2.3999
  2.3999  2.4823  2.3527  1.8481  1.8481  1.9020  2.1975

  free energy =  -0.666019428606E+02  energy without entropy=  -0.666126645137E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1605
    SETDIJ:  cpu time    0.0091: real time    0.0091
     EDDAV:  cpu time    0.6081: real time    0.6082
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7778: real time    0.7780

 eigenvalue-minimisations  :   174
 total energy-change (2. order) :-0.4396584E-06  (-0.1010546E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6165532 magnetization 

  free energy =  -0.666019433003E+02  energy without entropy=  -0.666126650624E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0536: real time    0.0536
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1682: real time    0.1682
    STRESS:  cpu time    0.4436: real time    0.4436
    FORCOR:  cpu time    0.1668: real time    0.1668
    FORHAR:  cpu time    0.0421: real time    0.0421
    MIXING:  cpu time    0.0275: real time    0.0275
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52878

 E6    (eV) :    -0.3642
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.16283  4783.13305 -5631.81392   130.72181     0.91216    -0.91656
  Hartree  4722.48141  4735.51798 -4574.65619    66.35807     0.41917    -0.43250
  E(xc)    -113.52806  -113.60808  -117.72308     0.48908     0.00233    -0.00225
  Local   -9829.59809 -9864.54892  9809.02756  -189.33148    -1.28912     1.31099
  n-local   -17.86084   -19.10392   -20.03731     1.18351    -0.00255     0.00220
  augment    -2.25202    -2.25373    -2.17632    -0.04198    -0.00008     0.00008
  Kinetic   439.52825   447.18293   527.87470   -14.76211    -0.04268     0.03882
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26120    -0.21147    -0.00134     0.05457     0.00031    -0.00049
  -------------------------------------------------------------------------------------
  Total     -32.94536   -24.50980    -0.12354    -5.32852    -0.00044     0.00029
  in kB     -94.19903   -70.07967    -0.35322   -15.23558    -0.00127     0.00083
  external pressure =      -54.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.86 kB
  Total+kin.   -94.179     -70.057      -0.352     -15.230      -0.000       0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13071910 eV

  energy  without entropy=      -67.14144087  energy(sigma->0) =      -67.13339955
  enthalpy is  TOTEN    =       -67.13068413 eV   P V=        0.00003497

 d Force = 0.5801718E-03[ 0.393E-03, 0.767E-03]  d Energy = 0.5806921E-03-0.520E-06
 d Force =-0.3600434E+00[-0.361E+00,-0.359E+00]  d Ewald  =-0.3600437E+00 0.275E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1614


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.130684  see above
  kinetic energy EKIN   =         0.007717
  kin. lattice  EKIN_LAT=         0.000000  (temperature    7.46 K)
  nose potential ES     =         3.670704
  nose kinetic   EPS    =         1.674926
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777337 eV

  maximum distance moved by ions :      0.52E-03

    WAVPRE:  cpu time    0.0473: real time    0.0473
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    4.7421: real time    4.7429


--------------------------------------- Iteration    406(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1695: real time    0.1698
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.6151: real time    0.6153
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0530: real time    0.0530
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8477: real time    0.8481

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.6496630E-03  (-0.3105448E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6167713 magnetization 

  free energy =  -0.666025925237E+02  energy without entropy=  -0.666131337326E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1666: real time    0.1668
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7024: real time    0.7025
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0305: real time    0.0305
    --------------------------------------------
      LOOP:  cpu time    0.9567: real time    0.9569

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.1965835E-04  (-0.5543380E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6168044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5802
  3.1975  3.1975  0.6331  0.6331  2.6614  2.6614  2.6144  2.6144  2.5306  2.4231
  2.4231  2.2034  2.2034  2.2802  2.2802  1.7844  1.7844  1.9459  1.8647  1.8647
  1.3455  1.3455  0.9974  0.9974  0.7559  0.7559  0.4203  0.5817  0.5817  0.5400
  0.5400  1.0609  1.0609  1.3285  1.3285  1.2232  1.2232  0.7376  1.0018

  free energy =  -0.666026121820E+02  energy without entropy=  -0.666131618158E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1739: real time    0.1740
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7467: real time    0.7467
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.0057: real time    1.0058

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.4928643E-05  (-0.3747898E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6168000 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5587
  0.1045  0.9520  0.9520  3.0305  2.9740  0.3852  0.7447  0.7447  0.5686  0.5686
  0.5950  1.0439  1.0439  0.7865  0.9438  0.9438  1.1582  1.1582  1.7193  1.7193
  1.3485  1.3485  2.3432  2.3432  1.9319  1.9319  1.9066  2.1849  2.1849  2.6024
  2.5477  2.5477  2.4241  2.4241  2.3470

  free energy =  -0.666026171107E+02  energy without entropy=  -0.666131664287E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1643: real time    0.1643
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5846: real time    0.5847
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7508: real time    0.7509

 eigenvalue-minimisations  :   162
 total energy-change (2. order) :-0.6998353E-06  (-0.1083316E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6168000 magnetization 

  free energy =  -0.666026178105E+02  energy without entropy=  -0.666131670317E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0547: real time    0.0547
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1667: real time    0.1667
    STRESS:  cpu time    0.4467: real time    0.4467
    FORCOR:  cpu time    0.1670: real time    0.1670
    FORHAR:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0243: real time    0.0243
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52872

 E6    (eV) :    -0.3642
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.27795  4783.39654 -5631.81469   130.49910     0.90241    -0.88097
  Hartree  4722.55266  4735.72303 -4574.56771    66.38201     0.41536    -0.41271
  E(xc)    -113.53690  -113.61725  -117.73226     0.48789     0.00230    -0.00217
  Local   -9829.76692 -9864.98295  9808.91146  -189.17526    -1.27632     1.25584
  n-local   -17.87352   -19.11941   -20.04815     1.18320    -0.00232     0.00234
  augment    -2.25336    -2.25525    -2.17736    -0.04186    -0.00007     0.00009
  Kinetic   439.55902   447.28648   527.92395   -14.70891    -0.04181     0.03837
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26029    -0.21045    -0.00134     0.05544     0.00032    -0.00047
  -------------------------------------------------------------------------------------
  Total     -32.91900   -24.39691    -0.12375    -5.31840    -0.00013     0.00033
  in kB     -94.12366   -69.75687    -0.35385   -15.20664    -0.00038     0.00094
  external pressure =      -54.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -54.73 kB
  Total+kin.   -94.103     -69.733      -0.353     -15.204       0.001       0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13133748 eV

  energy  without entropy=      -67.14188670  energy(sigma->0) =      -67.13397478
  enthalpy is  TOTEN    =       -67.13130250 eV   P V=        0.00003497

 d Force = 0.6172459E-03[ 0.402E-03, 0.832E-03]  d Energy = 0.6183736E-03-0.113E-05
 d Force =-0.3778327E+00[-0.379E+00,-0.376E+00]  d Ewald  =-0.3778327E+00-0.705E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.131303  see above
  kinetic energy EKIN   =         0.008020
  kin. lattice  EKIN_LAT=         0.000000  (temperature    7.76 K)
  nose potential ES     =         3.682772
  nose kinetic   EPS    =         1.663166
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777345 eV

  maximum distance moved by ions :      0.56E-03

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0375: real time    0.0376
     LOOP+:  cpu time    4.7155: real time    4.7164


--------------------------------------- Iteration    407(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1640: real time    0.1640
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6550: real time    0.6550
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8822: real time    0.8822

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.5541750E-03  (-0.3223985E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6170285 magnetization 

  free energy =  -0.666031712856E+02  energy without entropy=  -0.666135428225E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1661: real time    0.1661
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6825: real time    0.6825
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0270: real time    0.0270
    --------------------------------------------
      LOOP:  cpu time    0.9320: real time    0.9320

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.2133938E-04  (-0.5728794E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6170588 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5450
  2.9697  2.9697  1.0870  1.0870  2.6979  2.3167  2.3167  2.5256  2.5256  2.4187
  2.3844  2.2453  2.2453  2.1501  2.1501  2.2518  1.7518  1.7518  0.3805  0.3805
  1.2582  1.2582  1.0174  1.0174  0.5769  0.5769  0.5219  0.5219  0.6361  0.8804
  0.8804  0.9833  0.9833  0.9512  1.7608  1.3673  1.3673

  free energy =  -0.666031926250E+02  energy without entropy=  -0.666135716532E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1641: real time    0.1641
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7628: real time    0.7628
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0317: real time    0.0317
    --------------------------------------------
      LOOP:  cpu time    1.0159: real time    1.0159

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.5332796E-05  (-0.3931899E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6170542 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5426
  1.1421  1.1421  2.9576  2.9576  0.3329  0.3329  2.7278  2.2832  2.2832  2.5147
  2.5147  2.3629  2.3629  2.4195  2.3907  2.2765  2.1107  2.1107  0.7369  0.7369
  0.5443  0.5443  0.9314  0.9314  0.5676  0.6127  0.8913  0.8913  1.1323  1.1323
  1.7824  1.7824  1.8997  1.5044  1.5044  0.9558  1.0245  1.2890

  free energy =  -0.666031979578E+02  energy without entropy=  -0.666135767166E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1635: real time    0.1635
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6010: real time    0.6010
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7665: real time    0.7665

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.2208399E-06  (-0.1115538E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6170542 magnetization 

  free energy =  -0.666031981787E+02  energy without entropy=  -0.666135771698E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0547: real time    0.0547
    FORLOC:  cpu time    0.0121: real time    0.0121
    FORNL :  cpu time    0.1620: real time    0.1620
    STRESS:  cpu time    0.4415: real time    0.4415
    FORCOR:  cpu time    0.1840: real time    0.1842
    FORHAR:  cpu time    0.0431: real time    0.0431
    MIXING:  cpu time    0.0294: real time    0.0294
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52867

 E6    (eV) :    -0.3641
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.45096  4783.61227 -5631.81543   130.34993     0.88741    -0.84120
  Hartree  4722.62787  4735.93241 -4574.47710    66.42965     0.40929    -0.39103
  E(xc)    -113.54569  -113.62686  -117.74163     0.48687     0.00225    -0.00209
  Local   -9829.98776 -9865.38193  9808.79268  -189.10827    -1.25632     1.19489
  n-local   -17.88658   -19.13535   -20.05940     1.18319    -0.00206     0.00247
  augment    -2.25478    -2.25679    -2.17844    -0.04179    -0.00007     0.00009
  Kinetic   439.58003   447.40339   527.97451   -14.66491    -0.04071     0.03770
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25940    -0.20951    -0.00134     0.05625     0.00033    -0.00044
  -------------------------------------------------------------------------------------
  Total     -32.89301   -24.28002    -0.12379    -5.30908     0.00011     0.00039
  in kB     -94.04935   -69.42264    -0.35394   -15.17999     0.00030     0.00110
  external pressure =      -54.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -54.59 kB
  Total+kin.   -94.029     -69.398      -0.353     -15.181       0.002       0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13186752 eV

  energy  without entropy=      -67.14224651  energy(sigma->0) =      -67.13446226
  enthalpy is  TOTEN    =       -67.13183254 eV   P V=        0.00003497

 d Force = 0.5274847E-03[ 0.285E-03, 0.770E-03]  d Energy = 0.5300384E-03-0.255E-05
 d Force =-0.3879994E+00[-0.389E+00,-0.387E+00]  d Ewald  =-0.3879991E+00-0.292E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1607


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.131833  see above
  kinetic energy EKIN   =         0.008224
  kin. lattice  EKIN_LAT=         0.000000  (temperature    7.95 K)
  nose potential ES     =         3.694798
  nose kinetic   EPS    =         1.651458
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777352 eV

  maximum distance moved by ions :      0.58E-03

    WAVPRE:  cpu time    0.0356: real time    0.0356
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0373: real time    0.0374
     LOOP+:  cpu time    4.7649: real time    4.7652


--------------------------------------- Iteration    408(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1607
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6144: real time    0.6144
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0526: real time    0.0526
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8361: real time    0.8361

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3483852E-03  (-0.3272143E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6172872 magnetization 

  free energy =  -0.666035463430E+02  energy without entropy=  -0.666137547473E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1679: real time    0.1679
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6717: real time    0.6717
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0543
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.9237: real time    0.9237

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.2236875E-04  (-0.5832814E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6173139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5606
  1.4785  1.4785  2.9050  0.2679  0.4566  0.4566  0.8731  0.8731  0.5318  0.6751
  0.6751  0.6350  0.8711  0.8711  1.2523  1.2523  1.1910  1.1910  1.7118  1.7118
  2.7492  2.3364  2.3364  1.4234  1.4644  2.4154  2.4154  2.4938  2.4938  1.9827
  2.3028  2.3028  2.2155  2.2155  2.1163

  free energy =  -0.666035687117E+02  energy without entropy=  -0.666137832946E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1567
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7347: real time    0.7348
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0248: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.9709: real time    0.9710

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.5090687E-05  (-0.3650021E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6173109 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5512
  1.4585  1.4585  2.9474  2.7473  2.2548  2.2548  2.4063  2.4063  2.4917  2.4917
  2.3862  2.2621  2.2621  2.1424  2.1424  2.0543  1.7404  1.7404  0.2660  0.3236
  0.5000  0.5000  0.8365  0.8365  0.6179  0.6434  0.8035  0.8035  1.2646  1.2646
  1.4766  1.4766  1.4342  1.1376  1.1376  0.8712

  free energy =  -0.666035738024E+02  energy without entropy=  -0.666137884346E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1618
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5916: real time    0.5917
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7554: real time    0.7554

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.2292909E-06  (-0.1161303E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6173109 magnetization 

  free energy =  -0.666035735731E+02  energy without entropy=  -0.666137889173E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0527: real time    0.0527
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1630: real time    0.1630
    STRESS:  cpu time    0.4406: real time    0.4406
    FORCOR:  cpu time    0.1710: real time    0.1711
    FORHAR:  cpu time    0.0428: real time    0.0428
    MIXING:  cpu time    0.0284: real time    0.0284
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52862

 E6    (eV) :    -0.3641
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.67602  4783.77831 -5631.81615   130.26910     0.86711    -0.79768
  Hartree  4722.70522  4736.14275 -4574.38639    66.49787     0.40094    -0.36772
  E(xc)    -113.55424  -113.63669  -117.75094     0.48604     0.00219    -0.00199
  Local   -9830.25338 -9865.74099  9808.67410  -189.12267    -1.22907     1.12877
  n-local   -17.89988   -19.15146   -20.07093     1.18345    -0.00177     0.00258
  augment    -2.25622    -2.25831    -2.17950    -0.04175    -0.00006     0.00010
  Kinetic   439.59190   447.53065   528.02561   -14.62981    -0.03942     0.03682
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25856    -0.20861    -0.00134     0.05698     0.00033    -0.00041
  -------------------------------------------------------------------------------------
  Total     -32.86678   -24.16201    -0.12319    -5.30079     0.00025     0.00047
  in kB     -93.97435   -69.08524    -0.35222   -15.15628     0.00070     0.00134
  external pressure =      -54.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -54.45 kB
  Total+kin.   -93.954     -69.059      -0.351     -15.160       0.003       0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13219710 eV

  energy  without entropy=      -67.14241244  energy(sigma->0) =      -67.13475093
  enthalpy is  TOTEN    =       -67.13216212 eV   P V=        0.00003497

 d Force = 0.3276600E-03[ 0.652E-04, 0.590E-03]  d Energy = 0.3295823E-03-0.192E-05
 d Force =-0.3903912E+00[-0.392E+00,-0.389E+00]  d Ewald  =-0.3903907E+00-0.520E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1653: real time    0.1653


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.132162  see above
  kinetic energy EKIN   =         0.008228
  kin. lattice  EKIN_LAT=         0.000000  (temperature    7.96 K)
  nose potential ES     =         3.706781
  nose kinetic   EPS    =         1.639797
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777356 eV

  maximum distance moved by ions :      0.58E-03

    WAVPRE:  cpu time    0.0360: real time    0.0360
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    4.6432: real time    4.6435


--------------------------------------- Iteration    409(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6193: real time    0.6194
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0630: real time    0.0630
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8502: real time    0.8503

 eigenvalue-minimisations  :   182
 total energy-change (2. order) :-0.7449823E-04  (-0.3219371E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6175436 magnetization 

  free energy =  -0.666036483006E+02  energy without entropy=  -0.666137043416E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7041: real time    0.7044
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0362: real time    0.0362
    --------------------------------------------
      LOOP:  cpu time    0.9561: real time    0.9563

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.1866342E-04  (-0.5765952E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6175677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5385
  1.4744  1.4744  2.8191  2.8191  0.1969  2.4513  2.4513  2.2330  2.2330  2.4536
  2.4536  2.4552  2.4552  2.3057  2.2181  2.2181  1.9875  1.9875  1.6084  1.6084
  0.6836  0.6836  0.4484  0.4484  0.8927  0.8927  0.5792  0.5792  1.5605  1.3180
  1.3180  1.3697  0.7909  0.7909  1.0857  1.0857  1.1134  0.9189

  free energy =  -0.666036669641E+02  energy without entropy=  -0.666137275758E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7365: real time    0.7365
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0394: real time    0.0394
    --------------------------------------------
      LOOP:  cpu time    0.9899: real time    0.9899

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.5316948E-05  (-0.3661049E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6175643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5235
  2.8189  2.8189  1.4298  1.4298  2.3785  2.3785  2.2808  2.2808  2.5570  2.4889
  2.4889  2.4335  2.3028  2.2342  2.2342  2.0955  2.0955  0.2392  0.2392  1.8306
  1.5262  1.5262  1.3888  1.3888  0.6557  0.6557  0.8002  0.8002  0.8987  0.8987
  0.5050  1.3503  0.6618  0.6618  0.8174  0.8174  1.1688  0.9484  0.8908

  free energy =  -0.666036722810E+02  energy without entropy=  -0.666137324003E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1586
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6211: real time    0.6211
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7817: real time    0.7817

 eigenvalue-minimisations  :   180
 total energy-change (2. order) :-0.5942334E-06  (-0.1121336E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6175643 magnetization 

  free energy =  -0.666036728752E+02  energy without entropy=  -0.666137334481E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0548: real time    0.0548
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1657: real time    0.1657
    STRESS:  cpu time    0.4434: real time    0.4434
    FORCOR:  cpu time    0.1748: real time    0.1748
    FORHAR:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0270: real time    0.0270
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52858

 E6    (eV) :    -0.3641
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.94600  4783.89394 -5631.81686   130.24971     0.84158    -0.75082
  Hartree  4722.78494  4736.34632 -4574.29713    66.58325     0.39029    -0.34296
  E(xc)    -113.56242  -113.64653  -117.76011     0.48537     0.00211    -0.00189
  Local   -9830.55940 -9866.05085  9808.55753  -189.20839    -1.19457     1.05812
  n-local   -17.91290   -19.16742   -20.08232     1.18399    -0.00148     0.00269
  augment    -2.25770    -2.25979    -2.18057    -0.04174    -0.00005     0.00010
  Kinetic   439.59392   447.66524   528.07567   -14.60342    -0.03791     0.03569
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25776    -0.20773    -0.00134     0.05763     0.00033    -0.00038
  -------------------------------------------------------------------------------------
  Total     -32.84295   -24.04446    -0.12278    -5.29359     0.00031     0.00053
  in kB     -93.90621   -68.74912    -0.35107   -15.13571     0.00088     0.00153
  external pressure =      -54.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -54.32 kB
  Total+kin.   -93.887     -68.722      -0.350     -15.142       0.003       0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13225358 eV

  energy  without entropy=      -67.14231415  energy(sigma->0) =      -67.13476872
  enthalpy is  TOTEN    =       -67.13221860 eV   P V=        0.00003497

 d Force = 0.5618564E-04[-0.216E-03, 0.328E-03]  d Energy = 0.5647828E-04-0.293E-06
 d Force =-0.3848892E+00[-0.386E+00,-0.383E+00]  d Ewald  =-0.3848886E+00-0.649E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1571


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.132219  see above
  kinetic energy EKIN   =         0.007970
  kin. lattice  EKIN_LAT=         0.000000  (temperature    7.71 K)
  nose potential ES     =         3.718722
  nose kinetic   EPS    =         1.628171
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777355 eV

  maximum distance moved by ions :      0.56E-03

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0370: real time    0.0370
     LOOP+:  cpu time    4.7358: real time    4.7363


--------------------------------------- Iteration    410(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6060: real time    0.6138
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8300: real time    0.8377

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2147281E-03  (-0.3049032E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6177885 magnetization 

  free energy =  -0.666034575529E+02  energy without entropy=  -0.666133738236E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7231: real time    0.7231
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.9632: real time    0.9632

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.2026976E-04  (-0.5489270E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6178094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5583
  3.2504  2.8184  2.5398  2.5398  2.3502  2.3502  2.4768  2.4117  2.4117  2.2669
  2.2669  2.2359  1.7869  1.7869  1.9593  1.9593  1.6280  1.6280  0.3202  0.3202
  0.8271  0.8271  1.3047  1.3047  1.0047  1.0047  0.7025  0.7025  0.5087  0.7204
  0.7204  0.6801  1.0085  1.0085  1.2335  1.2335

  free energy =  -0.666034778227E+02  energy without entropy=  -0.666133966680E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1568: real time    0.1568
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6973: real time    0.6973
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.9374: real time    0.9374

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.4441175E-05  (-0.3465438E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6178069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5316
  3.2405  2.7835  2.5813  2.5813  2.4394  2.4394  2.4829  2.3664  2.3664  2.2323
  2.2323  2.2419  1.9854  1.7342  1.7342  0.2036  0.3245  0.3245  1.8210  0.7383
  0.7383  1.0146  1.0146  0.5303  0.7695  0.7695  1.4322  1.4322  1.4315  1.4315
  1.4065  1.4065  0.7243  0.9326  0.9326  0.8296  1.0191

  free energy =  -0.666034822638E+02  energy without entropy=  -0.666134009752E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1565: real time    0.1565
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6596: real time    0.6599
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.8181: real time    0.8184

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.6485993E-06  (-0.1264505E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6178069 magnetization 

  free energy =  -0.666034829124E+02  energy without entropy=  -0.666134017988E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0545: real time    0.0545
    FORLOC:  cpu time    0.0122: real time    0.0123
    FORNL :  cpu time    0.1628: real time    0.1628
    STRESS:  cpu time    0.4525: real time    0.4526
    FORCOR:  cpu time    0.1688: real time    0.1688
    FORHAR:  cpu time    0.0422: real time    0.0422
    MIXING:  cpu time    0.0270: real time    0.0270
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52854

 E6    (eV) :    -0.3641
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4760.25256  4783.95949 -5631.81757   130.28361     0.81098    -0.70103
  Hartree  4722.86445  4736.54001 -4574.21087    66.68278     0.37735    -0.31699
  E(xc)    -113.57008  -113.65616  -117.76894     0.48486     0.00203    -0.00178
  Local   -9830.89568 -9866.30893  9808.44500  -189.35579    -1.15295     0.98356
  n-local   -17.92539   -19.18286   -20.09327     1.18483    -0.00118     0.00278
  augment    -2.25914    -2.26117    -2.18159    -0.04176    -0.00005     0.00010
  Kinetic   439.58714   447.80348   528.12340   -14.58536    -0.03619     0.03430
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25700    -0.20685    -0.00134     0.05820     0.00034    -0.00035
  -------------------------------------------------------------------------------------
  Total     -32.82079   -23.93062    -0.12284    -5.28861     0.00033     0.00058
  in kB     -93.84287   -68.42363    -0.35123   -15.12147     0.00095     0.00165
  external pressure =      -54.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.19 kB
  Total+kin.   -93.826     -68.397      -0.350     -15.129       0.003       0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13202220 eV

  energy  without entropy=      -67.14194109  energy(sigma->0) =      -67.13450192
  enthalpy is  TOTEN    =       -67.13198723 eV   P V=        0.00003497

 d Force =-0.2344385E-03[-0.501E-03, 0.321E-04]  d Energy =-0.2313770E-03-0.306E-05
 d Force =-0.3713956E+00[-0.373E+00,-0.370E+00]  d Ewald  =-0.3713949E+00-0.659E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1563: real time    0.1563


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.131987  see above
  kinetic energy EKIN   =         0.007441
  kin. lattice  EKIN_LAT=         0.000000  (temperature    7.20 K)
  nose potential ES     =         3.730620
  nose kinetic   EPS    =         1.616572
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777354 eV

  maximum distance moved by ions :      0.53E-03


 mean value of Nose-termostat <S>:     5.945 mean value of <T> :     7.503
 mean temperature <T/S>/<1/S>  :     7.501

    WAVPRE:  cpu time    0.0384: real time    0.0385
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0371: real time    0.0372
     LOOP+:  cpu time    4.7083: real time    4.7167


--------------------------------------- Iteration    411(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1565: real time    0.1565
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6402: real time    0.6402
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0090: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    0.8668: real time    0.8669

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.4627147E-03  (-0.2772761E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6180181 magnetization 

  free energy =  -0.666030195491E+02  energy without entropy=  -0.666128126205E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1635: real time    0.1639
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7142: real time    0.7143
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.9661: real time    0.9665

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.1764568E-04  (-0.5043522E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6180377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5627
  3.3690  2.8348  2.6837  2.6837  1.7693  1.7693  2.4715  2.4715  2.4835  2.3717
  2.3717  2.1747  2.1747  1.7398  1.7398  2.2168  2.1598  1.8269  1.8269  1.8980
  0.3816  0.3816  0.3021  0.5657  0.5657  1.1446  1.1446  0.8074  0.8074  1.2933
  1.2933  0.6325  0.6325  0.7820  0.7820  0.8754  1.0882  1.2140  1.2140

  free energy =  -0.666030371948E+02  energy without entropy=  -0.666128309473E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1567
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7839: real time    0.7839
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    1.0290: real time    1.0291

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.4243352E-05  (-0.3156595E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6180365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5662
  3.0476  0.2509  0.2509  2.9169  0.7443  0.7443  0.6785  0.6785  1.4827  1.4827
  0.5660  0.6380  0.8527  0.8527  1.2020  1.2020  0.8573  1.0619  1.0619  2.2679
  2.2679  2.5476  2.5476  1.5118  1.5118  1.5082  2.5660  2.3907  2.3907  2.0388
  2.0388  2.2527  2.2527  2.1922  1.9601

  free energy =  -0.666030414382E+02  energy without entropy=  -0.666128348674E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1767: real time    0.1767
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6268: real time    0.6268
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    0.8852: real time    0.8852

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1216444E-05  (-0.1158207E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6180374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5700
  3.0533  2.8175  2.7226  2.7226  0.2547  0.2547  2.1793  2.1793  0.6953  0.6953
  1.5884  1.5884  0.7616  0.7616  0.5495  0.6238  1.1732  1.1732  0.8689  0.8689
  0.8410  1.0577  1.0577  1.4906  1.4906  1.3291  1.4528  2.4732  2.4732  2.3596
  2.3596  2.2370  2.2370  1.9643  2.0822  2.0822

  free energy =  -0.666030426546E+02  energy without entropy=  -0.666128361782E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5251: real time    0.5254
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6863: real time    0.6866

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2088827E-06  (-0.1462817E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6180374 magnetization 

  free energy =  -0.666030428635E+02  energy without entropy=  -0.666128362695E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0548: real time    0.0548
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1630: real time    0.1630
    STRESS:  cpu time    0.4373: real time    0.4373
    FORCOR:  cpu time    0.1668: real time    0.1668
    FORHAR:  cpu time    0.0421: real time    0.0421
    MIXING:  cpu time    0.0366: real time    0.0366
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52850

 E6    (eV) :    -0.3640
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0055: real time    0.0055

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4760.58615  4783.97655 -5631.81830   130.36208     0.77553    -0.64870
  Hartree  4722.94251  4736.72161 -4574.13041    66.79221     0.36219    -0.29007
  E(xc)    -113.57705  -113.66534  -117.77710     0.48452     0.00193    -0.00167
  Local   -9831.25284 -9866.51470  9808.34060  -189.55233    -1.10450     0.90577
  n-local   -17.93729   -19.19750   -20.10369     1.18595    -0.00088     0.00285
  augment    -2.26052    -2.26245    -2.18254    -0.04179    -0.00004     0.00010
  Kinetic   439.57305   447.94125   528.16834   -14.57478    -0.03428     0.03268
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25629    -0.20593    -0.00134     0.05869     0.00033    -0.00032
  -------------------------------------------------------------------------------------
  Total     -32.79992   -23.82416    -0.12209    -5.28545     0.00028     0.00064
  in kB     -93.78318   -68.11923    -0.34909   -15.11242     0.00081     0.00182
  external pressure =      -54.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.07 kB
  Total+kin.   -93.769     -68.094      -0.348     -15.121       0.003       0.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13154075 eV

  energy  without entropy=      -67.14133416  energy(sigma->0) =      -67.13398910
  enthalpy is  TOTEN    =       -67.13150578 eV   P V=        0.00003497

 d Force =-0.4840143E-03[-0.729E-03,-0.239E-03]  d Energy =-0.4814474E-03-0.257E-05
 d Force =-0.3499288E+00[-0.351E+00,-0.349E+00]  d Ewald  =-0.3499282E+00-0.565E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1600: real time    0.1600


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.131506  see above
  kinetic energy EKIN   =         0.006692
  kin. lattice  EKIN_LAT=         0.000000  (temperature    6.47 K)
  nose potential ES     =         3.742476
  nose kinetic   EPS    =         1.604990
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777348 eV

  maximum distance moved by ions :      0.47E-03

    WAVPRE:  cpu time    0.0359: real time    0.0359
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    5.5877: real time    5.5886


--------------------------------------- Iteration    412(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1574
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.6353: real time    0.6353
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8549: real time    0.8549

 eigenvalue-minimisations  :   182
 total energy-change (2. order) : 0.6172241E-03  (-0.2423500E-02)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6182251 magnetization 

  free energy =  -0.666024254305E+02  energy without entropy=  -0.666121136002E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1603
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6855: real time    0.6855
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0326: real time    0.0327
    --------------------------------------------
      LOOP:  cpu time    0.9379: real time    0.9381

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.1486160E-04  (-0.4450074E-04)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6182444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5686
  3.2704  2.9702  0.2057  0.2057  2.6947  2.6947  2.1031  2.1031  2.5834  2.4606
  2.4606  2.3811  2.3811  0.8842  0.8842  0.6948  0.6948  0.5061  0.5061  1.2703
  1.2703  2.1721  2.1721  2.0386  2.0386  1.8446  1.8446  1.8158  0.6051  1.1530
  1.1530  1.2950  1.2950  1.2769  0.8986  0.8986  1.0055  0.8738

  free energy =  -0.666024402921E+02  energy without entropy=  -0.666121267385E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1631: real time    0.1631
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7327: real time    0.7328
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0569: real time    0.0569
    MIXING:  cpu time    0.0400: real time    0.0400
    --------------------------------------------
      LOOP:  cpu time    0.9947: real time    0.9948

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.3772346E-05  (-0.2804929E-05)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6182441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5759
  3.2017  3.1399  2.7461  2.7461  2.7001  0.3192  0.3192  2.5004  2.5004  2.4421
  2.4421  2.2815  2.2815  1.9503  1.9503  2.2081  2.2081  0.9323  0.9323  0.4557
  0.4557  1.9482  1.9482  1.2853  1.2853  1.5841  1.5841  0.5780  0.5780  1.4254
  1.1435  1.1435  0.7933  0.7933  0.6992  1.0411  1.0411  0.9987  0.8772

  free energy =  -0.666024440645E+02  energy without entropy=  -0.666121299959E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1584
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6076: real time    0.6076
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7679: real time    0.7680

 eigenvalue-minimisations  :   172
 total energy-change (2. order) :-0.8028269E-06  (-0.8353351E-07)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6182441 magnetization 

  free energy =  -0.666024448673E+02  energy without entropy=  -0.666121312865E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0549: real time    0.0549
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1774: real time    0.1775
    STRESS:  cpu time    0.4652: real time    0.4652
    FORCOR:  cpu time    0.1712: real time    0.1712
    FORHAR:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0268: real time    0.0268
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52846

 E6    (eV) :    -0.3640
 E8    (eV) :    -0.1644
 % E8        : 31.12
    FORVDW:  cpu time    0.0050: real time    0.0050

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4760.93618  4783.94803 -5631.81906   130.47637     0.73556    -0.59420
  Hartree  4723.01730  4736.88253 -4574.05563    66.90782     0.34485    -0.26235
  E(xc)    -113.58321  -113.67386  -117.78456     0.48432     0.00182    -0.00155
  Local   -9831.62121 -9866.66123  9808.24443  -189.78649    -1.04949     0.82521
  n-local   -17.94817   -19.21116   -20.11316     1.18729    -0.00059     0.00290
  augment    -2.26179    -2.26357    -2.18341    -0.04182    -0.00003     0.00010
  Kinetic   439.55156   448.07510   528.20825   -14.57122    -0.03221     0.03083
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25563    -0.20498    -0.00134     0.05910     0.00033    -0.00029
  -------------------------------------------------------------------------------------
  Total     -32.78262   -23.72679    -0.12215    -5.28463     0.00023     0.00065
  in kB     -93.73370   -67.84084    -0.34925   -15.11007     0.00066     0.00187
  external pressure =      -53.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -53.96 kB
  Total+kin.   -93.722     -67.818      -0.348     -15.118       0.002       0.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13090036 eV

  energy  without entropy=      -67.14058678  energy(sigma->0) =      -67.13332197
  enthalpy is  TOTEN    =       -67.13086539 eV   P V=        0.00003497

 d Force =-0.6398760E-03[-0.854E-03,-0.426E-03]  d Energy =-0.6403925E-03 0.516E-06
 d Force =-0.3207500E+00[-0.322E+00,-0.320E+00]  d Ewald  =-0.3207496E+00-0.407E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.130865  see above
  kinetic energy EKIN   =         0.005821
  kin. lattice  EKIN_LAT=         0.000000  (temperature    5.63 K)
  nose potential ES     =         3.754289
  nose kinetic   EPS    =         1.593417
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777338 eV

  maximum distance moved by ions :      0.40E-03

    WAVPRE:  cpu time    0.0366: real time    0.0366
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0417: real time    0.0417
     LOOP+:  cpu time    4.7491: real time    4.7496


--------------------------------------- Iteration    413(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1619
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6719: real time    0.6720
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8971: real time    0.8972

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.6400535E-03  (-0.2047551E-02)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6184055 magnetization 

  free energy =  -0.666018040110E+02  energy without entropy=  -0.666114085472E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1745: real time    0.1745
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7414: real time    0.7414
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0559: real time    0.0560
    MIXING:  cpu time    0.0294: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time    1.0033: real time    1.0033

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.1260908E-04  (-0.3798593E-04)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6184253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5466
  3.1396  2.8838  1.7367  1.7367  2.5739  2.5739  2.6428  2.0154  2.0154  2.3658
  2.3647  2.3647  2.2439  2.2439  2.1419  2.1419  0.9087  0.9087  0.5454  0.5454
  0.2200  1.7156  1.4590  1.4590  0.4202  0.4202  1.3591  1.3591  0.5129  1.3042
  1.1471  0.8060  0.8060  0.9255  0.8362  0.8362

  free energy =  -0.666018166201E+02  energy without entropy=  -0.666114168588E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1666: real time    0.1666
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7356: real time    0.7356
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0264: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    0.9859: real time    0.9859

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.3068717E-05  (-0.2202401E-05)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6184245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5323
  3.1413  1.7291  1.7291  2.8064  2.6013  2.6013  2.6283  2.3663  2.3601  2.3601
  2.0280  2.0280  2.2258  2.2258  2.1357  2.1357  0.3925  0.3925  0.9116  0.9116
  0.6294  0.6294  0.3714  1.7346  1.5022  1.5022  1.5654  1.3117  1.3117  0.5050
  0.5628  0.7889  0.7889  1.0488  1.0488  0.8410  0.8410

  free energy =  -0.666018196888E+02  energy without entropy=  -0.666114190381E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1621: real time    0.1621
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5941: real time    0.5941
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0293: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time    0.8426: real time    0.8426

 eigenvalue-minimisations  :   166
 total energy-change (2. order) :-0.1434180E-05  (-0.7276669E-07)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6184252 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5318
  3.1850  2.8138  1.8321  1.8321  2.4908  2.4908  2.5454  2.5454  1.9812  1.9812
  2.4339  2.2787  2.2787  2.1907  2.1907  2.1793  0.9676  0.9676  1.7743  1.7743
  1.4660  1.4660  0.5036  0.5036  1.4482  0.3307  0.4347  0.5566  0.5566  1.1536
  1.1536  1.1304  0.7410  0.7410  0.7772  0.7772  0.9484  0.7866

  free energy =  -0.666018211230E+02  energy without entropy=  -0.666114200156E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1639: real time    0.1639
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5283: real time    0.5283
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.7776: real time    0.7776

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1020506E-05  (-0.1653164E-07)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6184250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5449
  3.2254  2.8569  2.6339  2.6339  1.7793  1.7793  0.8771  0.8771  0.5803  0.5803
  0.6258  0.6258  0.3922  2.5322  2.2100  2.2100  2.3474  2.3474  2.3250  2.2110
  2.2110  2.1513  1.8410  1.8410  1.7821  1.7821  1.4448  1.4448  0.6332  0.6332
  0.8098  0.8098  1.3593  1.2805  0.9195  0.9195  0.7854  0.9348  1.0195

  free energy =  -0.666018221435E+02  energy without entropy=  -0.666114201665E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1583
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5477: real time    0.5490
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7080: real time    0.7093

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.8125448E-06  (-0.9911419E-08)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6184250 magnetization 

  free energy =  -0.666018229560E+02  energy without entropy=  -0.666114204101E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0921: real time    0.0922
    FORLOC:  cpu time    0.0136: real time    0.0136
    FORNL :  cpu time    0.1697: real time    0.1699
    STRESS:  cpu time    0.4406: real time    0.4406
    FORCOR:  cpu time    0.1707: real time    0.1707
    FORHAR:  cpu time    0.0443: real time    0.0443
    MIXING:  cpu time    0.0270: real time    0.0270
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52841

 E6    (eV) :    -0.3640
 E8    (eV) :    -0.1644
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.29116  4783.87817 -5631.81986   130.61802     0.69142    -0.53787
  Hartree  4723.08800  4737.01902 -4573.98827    67.02606     0.32547    -0.23405
  E(xc)    -113.58840  -113.68144  -117.79103     0.48425     0.00170    -0.00142
  Local   -9831.99099 -9866.74820  9808.15881  -190.04696    -0.98842     0.74250
  n-local   -17.95764   -19.22335   -20.12129     1.18888    -0.00032     0.00293
  augment    -2.26294    -2.26451    -2.18418    -0.04186    -0.00003     0.00009
  Kinetic   439.52410   448.20110   528.24226   -14.57430    -0.03000     0.02874
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25504    -0.20399    -0.00134     0.05942     0.00032    -0.00026
  -------------------------------------------------------------------------------------
  Total     -32.76940   -23.64085    -0.12256    -5.28649     0.00015     0.00067
  in kB     -93.69593   -67.59510    -0.35044   -15.11540     0.00042     0.00192
  external pressure =      -53.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -53.87 kB
  Total+kin.   -93.686     -67.575      -0.349     -15.122       0.002       0.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13023450 eV

  energy  without entropy=      -67.13983195  energy(sigma->0) =      -67.13263386
  enthalpy is  TOTEN    =       -67.13019952 eV   P V=        0.00003497

 d Force =-0.6676229E-03[-0.844E-03,-0.491E-03]  d Energy =-0.6658621E-03-0.176E-05
 d Force =-0.2843075E+00[-0.285E+00,-0.284E+00]  d Ewald  =-0.2843073E+00-0.228E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.130200  see above
  kinetic energy EKIN   =         0.004957
  kin. lattice  EKIN_LAT=         0.000000  (temperature    4.79 K)
  nose potential ES     =         3.766059
  nose kinetic   EPS    =         1.581853
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777330 eV

  maximum distance moved by ions :      0.32E-03

    WAVPRE:  cpu time    0.0360: real time    0.0360
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    6.4113: real time    6.4132


--------------------------------------- Iteration    414(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1564: real time    0.1564
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6689: real time    0.6690
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8891: real time    0.8892

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.5216070E-03  (-0.1702396E-02)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6185554 magnetization 

  free energy =  -0.666013005364E+02  energy without entropy=  -0.666108407647E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1563: real time    0.1564
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7468: real time    0.7469
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0246: real time    0.0246
    --------------------------------------------
      LOOP:  cpu time    0.9846: real time    0.9847

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.1207873E-04  (-0.3147714E-04)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6185736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5713
  3.0814  2.3283  2.3283  2.7065  2.6496  2.6496  2.3865  2.3865  2.4470  2.4470
  1.7989  1.7989  1.2265  1.2265  0.2836  0.7031  0.7031  0.6491  0.6491  2.3028
  1.1715  1.1715  2.0304  2.0304  1.8518  1.6681  1.6681  0.8837  0.8837  0.7404
  0.7404  0.7805  0.7805  0.8819  1.1961  1.3352

  free energy =  -0.666013126152E+02  energy without entropy=  -0.666108445647E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1552: real time    0.1552
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7270: real time    0.7272
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    0.9660: real time    0.9661

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.2981394E-05  (-0.1875737E-05)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6185734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5675
  3.0672  1.9421  1.9421  2.7571  2.6985  2.6985  2.3130  2.3130  2.4343  2.4343
  2.3765  2.3765  0.2432  2.2725  2.0713  2.0713  1.9238  1.9238  0.5947  0.5947
  1.0014  1.0014  1.5408  1.5408  1.3475  1.3475  0.6007  0.6007  0.9601  0.9601
  0.7295  0.7295  1.1600  0.8491  0.8491  0.9008  0.8324

  free energy =  -0.666013155966E+02  energy without entropy=  -0.666108471731E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1559: real time    0.1559
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5260: real time    0.5261
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6839: real time    0.6840

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2970855E-06  (-0.5044551E-07)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6185734 magnetization 

  free energy =  -0.666013158937E+02  energy without entropy=  -0.666108481274E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.0186: real time    0.0186
    FORNL :  cpu time    0.1958: real time    0.1958
    STRESS:  cpu time    0.4344: real time    0.4344
    FORCOR:  cpu time    0.1668: real time    0.1668
    FORHAR:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0271: real time    0.0271
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52837

 E6    (eV) :    -0.3640
 E8    (eV) :    -0.1644
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.63892  4783.77250 -5631.82071   130.77914     0.64350    -0.48004
  Hartree  4723.15191  4737.12846 -4573.92939    67.14319     0.30416    -0.20538
  E(xc)    -113.59262  -113.68802  -117.79652     0.48428     0.00158    -0.00129
  Local   -9832.34863 -9866.77752  9808.08492  -190.32303    -0.92170     0.65814
  n-local   -17.96557   -19.23405   -20.12790     1.19061    -0.00008     0.00293
  augment    -2.26392    -2.26522    -2.18483    -0.04191    -0.00002     0.00009
  Kinetic   439.49162   448.31582   528.26865   -14.58280    -0.02765     0.02644
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25453    -0.20297    -0.00134     0.05967     0.00031    -0.00022
  -------------------------------------------------------------------------------------
  Total     -32.76046   -23.56865    -0.12476    -5.29085     0.00009     0.00066
  in kB     -93.67034   -67.38866    -0.35672   -15.12787     0.00026     0.00189
  external pressure =      -53.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -53.80 kB
  Total+kin.   -93.663     -67.371      -0.356     -15.132       0.002       0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12968187 eV

  energy  without entropy=      -67.13921410  energy(sigma->0) =      -67.13206493
  enthalpy is  TOTEN    =       -67.12964689 eV   P V=        0.00003497

 d Force =-0.5541418E-03[-0.693E-03,-0.415E-03]  d Energy =-0.5526304E-03-0.151E-05
 d Force =-0.2412542E+00[-0.242E+00,-0.241E+00]  d Ewald  =-0.2412541E+00-0.781E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.129647  see above
  kinetic energy EKIN   =         0.004237
  kin. lattice  EKIN_LAT=         0.000000  (temperature    4.10 K)
  nose potential ES     =         3.777787
  nose kinetic   EPS    =         1.570299
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777324 eV

  maximum distance moved by ions :      0.29E-03

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0379: real time    0.0379
     LOOP+:  cpu time    4.7141: real time    4.7146


--------------------------------------- Iteration    415(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1571
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6943: real time    0.6943
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0737: real time    0.0738
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    0.9347: real time    0.9347

 eigenvalue-minimisations  :   206
 total energy-change (2. order) : 0.2739260E-03  (-0.1444323E-02)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6186735 magnetization 

  free energy =  -0.666010416706E+02  energy without entropy=  -0.666105444673E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1713: real time    0.1714
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7348: real time    0.7348
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    0.9921: real time    0.9922

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.1067856E-04  (-0.2623264E-04)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6186893 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5697
  3.5554  1.0336  1.0336  2.7886  2.5371  2.5371  2.6388  2.4847  2.4847  2.4694
  2.4694  2.2450  2.2450  1.7993  1.7993  2.2494  2.0906  2.0906  1.8694  0.3321
  0.7024  0.7024  0.6606  0.6606  1.0604  1.0604  1.5657  1.4033  1.4033  1.2232
  1.2232  0.9851  0.9851  0.6592  0.8251  0.8251  0.7968  0.7968  0.9265

  free energy =  -0.666010523492E+02  energy without entropy=  -0.666105446493E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1588: real time    0.1588
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6798: real time    0.6798
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0532: real time    0.0532
    MIXING:  cpu time    0.0286: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time    0.9224: real time    0.9224

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.1986873E-05  (-0.1495008E-05)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6186897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6049
  2.9321  2.9321  1.7867  1.7867  2.6632  2.6632  2.6225  2.4645  2.4057  2.4057
  2.3108  2.2603  2.2603  2.0432  2.0432  0.2716  0.6019  0.6019  1.9206  0.6959
  0.6959  0.6476  0.8313  0.8313  0.7557  0.7557  1.2127  1.2127  1.5177  1.5177
  1.1672  1.2361  1.2361  1.5105  1.3702

  free energy =  -0.666010543361E+02  energy without entropy=  -0.666105469267E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1706: real time    0.1707
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5378: real time    0.5378
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7104: real time    0.7105

 eigenvalue-minimisations  :   142
 total energy-change (2. order) : 0.3674813E-07  (-0.4906206E-07)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6186897 magnetization 

  free energy =  -0.666010542993E+02  energy without entropy=  -0.666105479244E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0554: real time    0.0554
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1641: real time    0.1641
    STRESS:  cpu time    0.4462: real time    0.4463
    FORCOR:  cpu time    0.1682: real time    0.1682
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0241: real time    0.0241
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52832

 E6    (eV) :    -0.3639
 E8    (eV) :    -0.1644
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.96701  4783.63788 -5631.82159   130.95271     0.59222    -0.42102
  Hartree  4723.20762  4737.21409 -4573.88303    67.25479     0.28102    -0.17654
  E(xc)    -113.59556  -113.69320  -117.80060     0.48444     0.00144    -0.00115
  Local   -9832.68226 -9866.75941  9808.02868  -190.60334    -0.84983     0.57266
  n-local   -17.97206   -19.24290   -20.13317     1.19248     0.00013     0.00290
  augment    -2.26469    -2.26570    -2.18533    -0.04196    -0.00001     0.00008
  Kinetic   439.45613   448.41496   528.28920   -14.59570    -0.02520     0.02392
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25409    -0.20194    -0.00134     0.05984     0.00030    -0.00019
  -------------------------------------------------------------------------------------
  Total     -32.75555   -23.51388    -0.12483    -5.29674     0.00006     0.00065
  in kB     -93.65632   -67.23206    -0.35693   -15.14471     0.00018     0.00187
  external pressure =      -53.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -53.74 kB
  Total+kin.   -93.650     -67.217      -0.356     -15.147       0.001       0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12937350 eV

  energy  without entropy=      -67.13886712  energy(sigma->0) =      -67.13174690
  enthalpy is  TOTEN    =       -67.12933852 eV   P V=        0.00003497

 d Force =-0.3087735E-03[-0.414E-03,-0.204E-03]  d Energy =-0.3083712E-03-0.402E-06
 d Force =-0.1925810E+00[-0.193E+00,-0.192E+00]  d Ewald  =-0.1925813E+00 0.205E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1600: real time    0.1600


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.129339  see above
  kinetic energy EKIN   =         0.003783
  kin. lattice  EKIN_LAT=         0.000000  (temperature    3.66 K)
  nose potential ES     =         3.789471
  nose kinetic   EPS    =         1.558765
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777319 eV

  maximum distance moved by ions :      0.30E-03

    WAVPRE:  cpu time    0.0363: real time    0.0363
    FEWALD:  cpu time    0.0002: real time    0.0001
    ORTHCH:  cpu time    0.0378: real time    0.0378
     LOOP+:  cpu time    4.7142: real time    4.7145


--------------------------------------- Iteration    416(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1646: real time    0.1646
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.6492: real time    0.6492
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.8769: real time    0.8769

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.6929228E-04  (-0.1315008E-02)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6187564 magnetization 

  free energy =  -0.666011236283E+02  energy without entropy=  -0.666106143777E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1772: real time    0.1773
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6871: real time    0.6871
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.9453: real time    0.9454

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.8490442E-05  (-0.2234564E-04)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6187701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6047
  3.0294  3.0294  2.2397  2.2397  2.7071  2.7071  2.7771  0.5260  0.5260  0.3307
  2.4520  2.4085  2.4085  2.1936  2.1936  2.2963  2.1736  2.1736  0.5990  0.5990
  0.5941  1.2643  1.2643  0.8309  0.8309  1.0456  1.0456  0.8168  0.8168  1.1305
  1.1305  1.1881  1.1881  1.4990  1.6264  1.6264  1.8661

  free energy =  -0.666011321188E+02  energy without entropy=  -0.666106121703E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1627: real time    0.1627
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7761: real time    0.7761
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0528: real time    0.0528
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.0210: real time    1.0210

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.3138602E-05  (-0.1562477E-05)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6187708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5811
  2.9627  2.9627  2.7402  2.7402  2.7659  2.2354  2.2354  2.4528  2.3924  2.3924
  2.2962  2.2059  2.2059  2.1790  2.1790  0.5105  0.5105  0.4012  0.4012  0.7771
  0.7771  1.3030  1.3030  1.0880  1.0880  0.6162  0.8000  0.8000  0.7136  0.8193
  0.9177  1.1500  1.1500  1.2686  1.5035  1.6636  1.6636  1.9086

  free energy =  -0.666011352574E+02  energy without entropy=  -0.666106158409E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1639: real time    0.1639
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5283: real time    0.5283
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6942: real time    0.6942

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.3374703E-06  (-0.3571700E-07)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6187708 magnetization 

  free energy =  -0.666011355948E+02  energy without entropy=  -0.666106163755E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0528: real time    0.0528
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1621: real time    0.1621
    STRESS:  cpu time    0.4500: real time    0.4500
    FORCOR:  cpu time    0.1692: real time    0.1692
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0282: real time    0.0282
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52827

 E6    (eV) :    -0.3639
 E8    (eV) :    -0.1644
 % E8        : 31.12
    FORVDW:  cpu time    0.0055: real time    0.0055

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4762.26316  4783.48235 -5631.82251   131.13289     0.53796    -0.36113
  Hartree  4723.25258  4737.27121 -4573.84844    67.35813     0.25623    -0.14770
  E(xc)    -113.59721  -113.69688  -117.80326     0.48472     0.00130    -0.00101
  Local   -9832.97931 -9866.69540  9807.98933  -190.87949    -0.77333     0.48651
  n-local   -17.97687   -19.24975   -20.13691     1.19441     0.00030     0.00284
  augment    -2.26524    -2.26595    -2.18567    -0.04201    -0.00001     0.00007
  Kinetic   439.41877   448.49577   528.30251   -14.61272    -0.02263     0.02121
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25376    -0.20093    -0.00134     0.05993     0.00028    -0.00016
  -------------------------------------------------------------------------------------
  Total     -32.75551   -23.47724    -0.12395    -5.30414     0.00010     0.00063
  in kB     -93.65621   -67.12731    -0.35441   -15.16588     0.00028     0.00179
  external pressure =      -53.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -53.71 kB
  Total+kin.   -93.650     -67.114      -0.353     -15.165       0.001       0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12940771 eV

  energy  without entropy=      -67.13888849  energy(sigma->0) =      -67.13177791
  enthalpy is  TOTEN    =       -67.12937274 eV   P V=        0.00003497

 d Force = 0.3182256E-04[-0.523E-04, 0.116E-03]  d Energy = 0.3421406E-04-0.239E-05
 d Force =-0.1396940E+00[-0.140E+00,-0.139E+00]  d Ewald  =-0.1396940E+00 0.337E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1614


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.129373  see above
  kinetic energy EKIN   =         0.003678
  kin. lattice  EKIN_LAT=         0.000000  (temperature    3.56 K)
  nose potential ES     =         3.801112
  nose kinetic   EPS    =         1.547263
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777320 eV

  maximum distance moved by ions :      0.34E-03

    WAVPRE:  cpu time    0.0352: real time    0.0353
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    4.6975: real time    4.6977


--------------------------------------- Iteration    417(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7275: real time    0.7284
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.9527: real time    0.9536

 eigenvalue-minimisations  :   182
 total energy-change (2. order) :-0.4474677E-03  (-0.1337348E-02)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6188048 magnetization 

  free energy =  -0.666015827251E+02  energy without entropy=  -0.666110866201E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1620
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6718: real time    0.6719
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0321: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time    0.9218: real time    0.9219

 eigenvalue-minimisations  :   190
 total energy-change (2. order) :-0.9151018E-05  (-0.2215253E-04)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6188120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6285
  0.4476  0.4476  0.3383  0.9315  0.9315  2.5695  2.5695  2.7628  2.7628  2.8637
  1.4045  1.4045  2.6526  2.6526  1.8056  1.8056  2.4110  2.4110  2.3967  2.2058
  2.2058  2.2010  2.1452  2.0467  0.5736  0.5736  0.8983  0.8983  0.8151  0.8151
  0.9346  1.3934  1.3934  1.2405  1.0882

  free energy =  -0.666015918761E+02  energy without entropy=  -0.666110857403E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1667: real time    0.1667
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.8345: real time    0.8346
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0254: real time    0.0254
    --------------------------------------------
      LOOP:  cpu time    1.0832: real time    1.0834

 eigenvalue-minimisations  :   244
 total energy-change (2. order) :-0.2999384E-05  (-0.1277952E-05)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6188131 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5995
  2.5383  2.5383  2.7939  2.7939  2.7611  2.7611  2.6726  2.4246  2.4246  2.3740
  2.2548  2.2548  2.2307  2.1600  1.9968  1.7910  1.7910  0.3452  0.3452  0.9161
  0.9161  0.3702  1.2893  1.2893  0.6812  0.6812  0.6446  0.8716  0.8716  0.7800
  1.3905  1.3285  1.3285  1.0583  1.0583  0.8536

  free energy =  -0.666015948755E+02  energy without entropy=  -0.666110876036E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1643: real time    0.1643
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.5127: real time    0.5127
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6797: real time    0.6798

 eigenvalue-minimisations  :   124
 total energy-change (2. order) :-0.1383009E-06  (-0.2385378E-07)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6188131 magnetization 

  free energy =  -0.666015950138E+02  energy without entropy=  -0.666110877035E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0549: real time    0.0549
    FORLOC:  cpu time    0.0134: real time    0.0134
    FORNL :  cpu time    0.1729: real time    0.1729
    STRESS:  cpu time    0.4443: real time    0.4443
    FORCOR:  cpu time    0.1702: real time    0.1702
    FORHAR:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0280: real time    0.0280
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52823

 E6    (eV) :    -0.3639
 E8    (eV) :    -0.1644
 % E8        : 31.12
    FORVDW:  cpu time    0.0051: real time    0.0051

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4762.51579  4783.31479 -5631.82345   131.31507     0.48112    -0.30067
  Hartree  4723.28590  4737.29698 -4573.82514    67.45155     0.22997    -0.11899
  E(xc)    -113.59769  -113.69908  -117.80460     0.48508     0.00115    -0.00086
  Local   -9833.22945 -9866.58916  9807.96560  -191.14590    -0.69276     0.40011
  n-local   -17.97972   -19.25448   -20.13875     1.19636     0.00045     0.00273
  augment    -2.26555    -2.26595    -2.18586    -0.04205    -0.00001     0.00007
  Kinetic   439.38077   448.55663   528.30713   -14.63372    -0.02006     0.01834
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25352    -0.19996    -0.00134     0.05993     0.00026    -0.00013
  -------------------------------------------------------------------------------------
  Total     -32.76113   -23.45787    -0.12406    -5.31369     0.00013     0.00060
  in kB     -93.67228   -67.07193    -0.35473   -15.19316     0.00036     0.00170
  external pressure =      -53.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -53.69 kB
  Total+kin.   -93.665     -67.059      -0.354     -15.191       0.001       0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.12982103 eV

  energy  without entropy=      -67.13931372  energy(sigma->0) =      -67.13219420
  enthalpy is  TOTEN    =       -67.12978605 eV   P V=        0.00003497

 d Force = 0.4117819E-03[ 0.333E-03, 0.490E-03]  d Energy = 0.4133184E-03-0.154E-05
 d Force =-0.8413530E-01[-0.844E-01,-0.838E-01]  d Ewald  =-0.8413528E-01-0.126E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1640: real time    0.1640


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.129786  see above
  kinetic energy EKIN   =         0.003946
  kin. lattice  EKIN_LAT=         0.000000  (temperature    3.82 K)
  nose potential ES     =         3.812710
  nose kinetic   EPS    =         1.535807
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777323 eV

  maximum distance moved by ions :      0.37E-03

    WAVPRE:  cpu time    0.0358: real time    0.0358
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.0414: real time    0.0414
     LOOP+:  cpu time    4.8137: real time    4.8148


--------------------------------------- Iteration    418(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1641: real time    0.1641
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6627: real time    0.6627
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8904: real time    0.8904

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.8002623E-03  (-0.1509709E-02)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6188192 magnetization 

  free energy =  -0.666023951378E+02  energy without entropy=  -0.666119375985E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1609
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6823: real time    0.6823
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0551
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.9277: real time    0.9279

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.1173140E-04  (-0.2564117E-04)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6188131 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5948
  2.7981  2.7981  2.8522  2.5448  2.5448  1.4154  1.4154  2.6566  2.6566  2.2715
  2.2715  2.4111  2.4111  2.3788  2.2452  2.1765  0.5153  0.5153  1.9682  1.9110
  1.8091  0.3712  0.3712  1.3417  1.3417  1.3773  0.8905  0.8905  1.2168  1.2168
  0.6818  0.6818  1.1624  1.0153  1.0153  0.7439  0.8454  0.8739

  free energy =  -0.666024068692E+02  energy without entropy=  -0.666119383466E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1660: real time    0.1660
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7580: real time    0.7580
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    1.0104: real time    1.0105

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.4215376E-05  (-0.1526842E-05)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6188154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5760
  1.4002  1.4002  2.5723  2.5723  2.8803  2.7763  2.7763  2.6764  2.6764  2.3072
  2.3072  2.3931  2.3822  2.3822  2.2631  2.1765  2.0044  2.0044  0.5281  0.5281
  0.3842  0.3842  1.3385  1.3385  1.5753  1.3967  1.2427  1.2427  0.7269  0.7269
  0.8859  0.8859  1.1988  0.7156  0.7156  0.9942  0.9942  0.8246  0.8844

  free energy =  -0.666024110846E+02  energy without entropy=  -0.666119418681E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1608
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5377: real time    0.5377
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7005: real time    0.7005

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.3034711E-07  (-0.3126271E-07)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6188154 magnetization 

  free energy =  -0.666024111149E+02  energy without entropy=  -0.666119421596E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0540: real time    0.0540
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1819: real time    0.1822
    STRESS:  cpu time    0.4406: real time    0.4406
    FORCOR:  cpu time    0.1674: real time    0.1674
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0269: real time    0.0270
    OFIELD:  cpu time    0.0001: real time    0.0001

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52818

 E6    (eV) :    -0.3638
 E8    (eV) :    -0.1644
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4762.71449  4783.14443 -5631.82438   131.49587     0.42204    -0.23994
  Hartree  4723.30654  4737.29246 -4573.81461    67.53192     0.20250    -0.09066
  E(xc)    -113.59699  -113.69974  -117.80454     0.48554     0.00100    -0.00072
  Local   -9833.42268 -9866.44928  9807.95902  -191.39567    -0.60878     0.31407
  n-local   -17.98053   -19.25703   -20.13873     1.19825     0.00055     0.00261
  augment    -2.26562    -2.26570    -2.18589    -0.04209    -0.00000     0.00006
  Kinetic   439.34319   448.59570   528.30363   -14.65792    -0.01738     0.01529
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25340    -0.19906    -0.00134     0.05985     0.00024    -0.00010
  -------------------------------------------------------------------------------------
  Total     -32.77265   -23.45586    -0.12448    -5.32425     0.00016     0.00059
  in kB     -93.70520   -67.06618    -0.35592   -15.22337     0.00047     0.00170
  external pressure =      -53.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -53.70 kB
  Total+kin.   -93.696     -67.052      -0.355     -15.219       0.002       0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13059357 eV

  energy  without entropy=      -67.14012461  energy(sigma->0) =      -67.13297633
  enthalpy is  TOTEN    =       -67.13055859 eV   P V=        0.00003497

 d Force = 0.7710315E-03[ 0.683E-03, 0.859E-03]  d Energy = 0.7725394E-03-0.151E-05
 d Force =-0.2741839E-01[-0.278E-01,-0.270E-01]  d Ewald  =-0.2741828E-01-0.102E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.130559  see above
  kinetic energy EKIN   =         0.004553
  kin. lattice  EKIN_LAT=         0.000000  (temperature    4.40 K)
  nose potential ES     =         3.824266
  nose kinetic   EPS    =         1.524409
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777330 eV

  maximum distance moved by ions :      0.39E-03

    WAVPRE:  cpu time    0.0364: real time    0.0364
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0393: real time    0.0393
     LOOP+:  cpu time    4.6967: real time    4.6974


--------------------------------------- Iteration    419(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6703: real time    0.6703
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.8960: real time    0.8961

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.1073604E-02  (-0.1809067E-02)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6187918 magnetization 

  free energy =  -0.666034846888E+02  energy without entropy=  -0.666130902762E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1645: real time    0.1645
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.7121: real time    0.7121
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0270: real time    0.0271
    --------------------------------------------
      LOOP:  cpu time    0.9603: real time    0.9604

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.1583459E-04  (-0.3197479E-04)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6187783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5895
  0.7362  0.7362  0.4852  0.4852  0.4740  1.2640  1.2640  0.6733  0.6733  0.6751
  1.0098  1.0098  0.8804  1.6239  1.6239  1.0474  1.1203  1.4358  1.4358  1.9598
  1.9598  1.3289  2.8714  2.5491  2.5491  2.6799  2.6799  1.7125  2.5248  2.1360
  2.1360  2.4402  2.3532  2.3532  2.1664  2.1664

  free energy =  -0.666035005233E+02  energy without entropy=  -0.666130943699E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1611
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7765: real time    0.7765
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0551
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    1.0209: real time    1.0211

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.3141768E-05  (-0.1926568E-05)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6187813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5759
  2.8664  2.6436  2.6436  2.6286  2.6286  2.6120  2.4498  2.4498  1.8015  1.8015
  1.9407  1.9407  2.3251  2.1813  2.1813  2.0467  2.0467  1.2570  1.2570  0.6912
  0.6912  0.2959  1.7064  1.4029  1.4029  0.5777  0.5777  0.7059  0.7059  0.6573
  0.6573  1.0575  1.0575  1.3419  0.8867  1.1418  1.0494

  free energy =  -0.666035036651E+02  energy without entropy=  -0.666130973576E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1552: real time    0.1552
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5294: real time    0.5294
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6866: real time    0.6866

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.6214618E-06  (-0.3943641E-07)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6187813 magnetization 

  free energy =  -0.666035042866E+02  energy without entropy=  -0.666130987994E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0528: real time    0.0528
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1656: real time    0.1657
    STRESS:  cpu time    0.4475: real time    0.4476
    FORCOR:  cpu time    0.1671: real time    0.1671
    FORHAR:  cpu time    0.0422: real time    0.0422
    MIXING:  cpu time    0.0269: real time    0.0269
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52814

 E6    (eV) :    -0.3638
 E8    (eV) :    -0.1643
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4762.85066  4782.98027 -5631.82528   131.67316     0.36108    -0.17927
  Hartree  4723.31411  4737.26094 -4573.81744    67.60008     0.17387    -0.06274
  E(xc)    -113.59508  -113.69873  -117.80306     0.48610     0.00085    -0.00057
  Local   -9833.55111 -9866.28657  9807.97057  -191.62804    -0.52170     0.22860
  n-local   -17.97950   -19.25746   -20.13716     1.20009     0.00063     0.00244
  augment    -2.26546    -2.26523    -2.18576    -0.04213    -0.00000     0.00004
  Kinetic   439.30835   448.61237   528.29354   -14.68560    -0.01471     0.01213
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25339    -0.19828    -0.00134     0.05970     0.00021    -0.00008
  -------------------------------------------------------------------------------------
  Total     -32.78905   -23.47033    -0.12357    -5.33664     0.00022     0.00057
  in kB     -93.75209   -67.10755    -0.35331   -15.25879     0.00064     0.00162
  external pressure =      -53.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -53.73 kB
  Total+kin.   -93.741     -67.091      -0.352     -15.254       0.002       0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13164745 eV

  energy  without entropy=      -67.14124196  energy(sigma->0) =      -67.13404608
  enthalpy is  TOTEN    =       -67.13161248 eV   P V=        0.00003497

 d Force = 0.1053194E-02[ 0.943E-03, 0.116E-02]  d Energy = 0.1053882E-02-0.688E-06
 d Force = 0.2889347E-01[ 0.284E-01, 0.294E-01]  d Ewald  = 0.2889368E-01-0.207E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1510: real time    0.1510


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.131612  see above
  kinetic energy EKIN   =         0.005414
  kin. lattice  EKIN_LAT=         0.000000  (temperature    5.24 K)
  nose potential ES     =         3.835778
  nose kinetic   EPS    =         1.513082
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777339 eV

  maximum distance moved by ions :      0.41E-03

    WAVPRE:  cpu time    0.0364: real time    0.0364
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    4.7106: real time    4.7111


--------------------------------------- Iteration    420(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1515: real time    0.1516
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7044: real time    0.7051
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.9193: real time    0.9201

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.1224657E-02  (-0.2189734E-02)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6187272 magnetization 

  free energy =  -0.666047283226E+02  energy without entropy=  -0.666144234814E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1577: real time    0.1578
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6922: real time    0.6922
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    0.9370: real time    0.9370

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.1802938E-04  (-0.3953874E-04)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6187106 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5646
  0.4431  0.4431  1.3407  1.3407  2.0924  2.0924  0.6535  0.6535  0.4654  0.8321
  0.8321  0.5838  0.7214  0.7214  1.1972  1.1972  0.9503  0.9503  1.0080  1.0080
  2.7174  2.7174  1.1830  2.6949  2.6949  1.3846  2.5392  2.5392  2.4219  2.4219
  1.9148  1.9148  1.7864  1.7864  2.3670  2.2418  2.1690  1.9989  1.9989

  free energy =  -0.666047463520E+02  energy without entropy=  -0.666144299887E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1530: real time    0.1530
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8199: real time    0.8199
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0598: real time    1.0599

 eigenvalue-minimisations  :   254
 total energy-change (2. order) :-0.2885986E-05  (-0.2497031E-05)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6187130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5968
  2.7583  2.7583  2.7464  0.5459  0.5459  1.4355  1.4355  2.5773  2.5773  2.2823
  2.2823  2.4304  1.9306  1.9306  2.3139  2.1271  2.1271  2.1199  2.1199  1.8476
  1.4337  1.4337  1.4629  1.4629  0.7537  0.7537  1.0464  1.0464  0.6324  0.6324
  0.7903  0.7903  0.8444  0.8444  1.0672

  free energy =  -0.666047492380E+02  energy without entropy=  -0.666144314837E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1562
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5023: real time    0.5025
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6604: real time    0.6606

 eigenvalue-minimisations  :   126
 total energy-change (2. order) :-0.9530859E-06  (-0.4212011E-07)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6187130 magnetization 

  free energy =  -0.666047501910E+02  energy without entropy=  -0.666144327973E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0556: real time    0.0556
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1636: real time    0.1636
    STRESS:  cpu time    0.4389: real time    0.4389
    FORCOR:  cpu time    0.1706: real time    0.1706
    FORHAR:  cpu time    0.0427: real time    0.0427
    MIXING:  cpu time    0.0243: real time    0.0243
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52811

 E6    (eV) :    -0.3638
 E8    (eV) :    -0.1643
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4762.91791  4782.83055 -5631.82612   131.84617     0.29855    -0.11896
  Hartree  4723.30655  4737.20472 -4573.83304    67.65343     0.14435    -0.03542
  E(xc)    -113.59220  -113.69630  -117.80034     0.48672     0.00069    -0.00042
  Local   -9833.60639 -9866.10988  9807.99851  -191.83943    -0.43215     0.14425
  n-local   -17.97661   -19.25573   -20.13395     1.20184     0.00069     0.00224
  augment    -2.26507    -2.26458    -2.18549    -0.04217     0.00000     0.00003
  Kinetic   439.27721   448.60616   528.27619   -14.71628    -0.01208     0.00892
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25349    -0.19763    -0.00134     0.05945     0.00018    -0.00005
  -------------------------------------------------------------------------------------
  Total     -32.80973   -23.50034    -0.12324    -5.35026     0.00023     0.00059
  in kB     -93.81123   -67.19336    -0.35237   -15.29774     0.00066     0.00169
  external pressure =      -53.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -53.77 kB
  Total+kin.   -93.797     -67.175      -0.351     -15.292       0.002       0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13286018 eV

  energy  without entropy=      -67.14254278  energy(sigma->0) =      -67.13528083
  enthalpy is  TOTEN    =       -67.13282520 eV   P V=        0.00003497

 d Force = 0.1214076E-02[ 0.107E-02, 0.136E-02]  d Energy = 0.1212727E-02 0.135E-05
 d Force = 0.8331330E-01[ 0.826E-01, 0.840E-01]  d Ewald  = 0.8331379E-01-0.493E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.132825  see above
  kinetic energy EKIN   =         0.006400
  kin. lattice  EKIN_LAT=         0.000000  (temperature    6.19 K)
  nose potential ES     =         3.847247
  nose kinetic   EPS    =         1.501833
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777346 eV

  maximum distance moved by ions :      0.41E-03


 mean value of Nose-termostat <S>:     6.135 mean value of <T> :     4.785
 mean temperature <T/S>/<1/S>  :     4.786

    WAVPRE:  cpu time    0.0351: real time    0.0351
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0379: real time    0.0379
     LOOP+:  cpu time    4.7229: real time    4.7239


--------------------------------------- Iteration    421(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1597: real time    0.1597
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6641: real time    0.6643
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8872: real time    0.8874

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.1227377E-02  (-0.2595556E-02)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6186273 magnetization 

  free energy =  -0.666059766145E+02  energy without entropy=  -0.666157820636E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7040: real time    0.7040
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0533: real time    0.0533
    MIXING:  cpu time    0.0268: real time    0.0268
    --------------------------------------------
      LOOP:  cpu time    0.9472: real time    0.9472

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.1788455E-04  (-0.4798679E-04)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6186079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5776
  0.4959  0.4959  0.7583  0.7583  0.3814  2.8759  1.4232  1.4232  0.6188  0.6495
  0.8340  0.8340  0.9482  0.9482  1.0843  1.0843  1.1736  1.1736  2.6143  2.6143
  2.6387  2.5527  2.5527  2.4455  2.4455  1.9783  1.9783  1.1659  1.3957  1.8986
  1.8986  1.8091  1.8091  2.1250  2.1250  2.1582  2.2049

  free energy =  -0.666059944991E+02  energy without entropy=  -0.666157873567E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1601
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.8237: real time    0.8238
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0308: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time    1.0737: real time    1.0737

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.3598982E-05  (-0.3029031E-05)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6186115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5797
  2.9591  0.5979  0.5979  2.6172  2.6172  1.6568  1.6568  2.6367  2.5866  2.5866
  2.4390  2.4390  1.9036  1.9036  2.2730  2.1994  2.1530  2.1530  1.9670  1.9670
  0.3939  0.3939  1.5142  1.5142  1.6916  1.0345  1.0345  0.6958  0.6958  0.6601
  0.8194  0.8194  1.0641  1.0641  1.1058  1.1058  1.3455  1.1645

  free energy =  -0.666059980981E+02  energy without entropy=  -0.666157902459E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5983: real time    0.5985
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.8453: real time    0.8455

 eigenvalue-minimisations  :   166
 total energy-change (2. order) :-0.4018961E-05  (-0.1007974E-06)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6186110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5672
  2.9644  2.6027  2.6027  1.7305  1.7305  1.8931  1.8931  2.6790  2.5666  2.5666
  2.3950  2.3950  2.3989  2.2013  2.2013  2.2211  1.9122  1.9122  1.6872  1.6872
  0.5584  0.5584  1.6451  1.1399  1.1399  0.3975  1.0379  1.0379  1.2881  1.1153
  1.1153  0.5283  0.5283  0.8115  0.8115  0.7473  0.7473  0.6723  0.9982

  free energy =  -0.666060021170E+02  energy without entropy=  -0.666157954593E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1609: real time    0.1609
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5397: real time    0.5397
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7025: real time    0.7025

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.9436712E-06  (-0.1647159E-07)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6186110 magnetization 

  free energy =  -0.666060030607E+02  energy without entropy=  -0.666157966568E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0557: real time    0.0557
    FORLOC:  cpu time    0.0128: real time    0.0128
    FORNL :  cpu time    0.1664: real time    0.1664
    STRESS:  cpu time    0.4351: real time    0.4351
    FORCOR:  cpu time    0.1682: real time    0.1682
    FORHAR:  cpu time    0.0450: real time    0.0450
    MIXING:  cpu time    0.0271: real time    0.0271
    OFIELD:  cpu time    0.0001: real time    0.0001

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52808

 E6    (eV) :    -0.3638
 E8    (eV) :    -0.1643
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4762.91247  4782.70219 -5631.82687   132.01533     0.23475    -0.05934
  Hartree  4723.28424  4737.12644 -4573.86116    67.69236     0.11414    -0.00882
  E(xc)    -113.58845  -113.69252  -117.79646     0.48743     0.00053    -0.00028
  Local   -9833.58546 -9865.92745  9808.04217  -192.03055    -0.34065     0.06143
  n-local   -17.97192   -19.25191   -20.12921     1.20343     0.00072     0.00201
  augment    -2.26447    -2.26378    -2.18508    -0.04220     0.00000     0.00002
  Kinetic   439.25086   448.57783   528.25271   -14.74985    -0.00942     0.00562
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25371    -0.19716    -0.00134     0.05912     0.00015    -0.00003
  -------------------------------------------------------------------------------------
  Total     -32.83409   -23.54401    -0.12289    -5.36494     0.00022     0.00061
  in kB     -93.88087   -67.31821    -0.35137   -15.33970     0.00064     0.00173
  external pressure =      -53.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -53.84 kB
  Total+kin.   -93.864     -67.296      -0.350     -15.334       0.002       0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13408788 eV

  energy  without entropy=      -67.14388148  energy(sigma->0) =      -67.13653628
  enthalpy is  TOTEN    =       -67.13405291 eV   P V=        0.00003497

 d Force = 0.1229559E-02[ 0.105E-02, 0.141E-02]  d Energy = 0.1227702E-02 0.186E-05
 d Force = 0.1345422E+00[ 0.134E+00, 0.135E+00]  d Ewald  = 0.1345425E+00-0.367E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1642: real time    0.1643


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.134053  see above
  kinetic energy EKIN   =         0.007366
  kin. lattice  EKIN_LAT=         0.000000  (temperature    7.12 K)
  nose potential ES     =         3.858673
  nose kinetic   EPS    =         1.490662
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777352 eV

  maximum distance moved by ions :      0.41E-03

    WAVPRE:  cpu time    0.0374: real time    0.0374
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0383: real time    0.0383
     LOOP+:  cpu time    5.6137: real time    5.6144


--------------------------------------- Iteration    422(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1627: real time    0.1627
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6545: real time    0.6545
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8807: real time    0.8808

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.1086096E-02  (-0.2969435E-02)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6185004 magnetization 

  free energy =  -0.666070882131E+02  energy without entropy=  -0.666170261183E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1667: real time    0.1669
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6906: real time    0.6908
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0541: real time    0.0542
    MIXING:  cpu time    0.0312: real time    0.0313
    --------------------------------------------
      LOOP:  cpu time    0.9447: real time    0.9451

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.2259269E-04  (-0.5550907E-04)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6184792 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5915
  2.0353  2.0353  3.0057  0.3049  0.8223  0.8223  0.5039  0.5039  0.6659  0.6659
  0.6765  0.6765  0.7819  1.2170  1.2170  1.0377  1.0377  1.4710  1.4710  2.1009
  2.1009  2.3490  2.3490  2.4483  2.4483  2.5160  2.5029  2.4138  1.3786  2.2513
  2.0981  2.0981  1.8528  1.8528  1.7901  1.7901

  free energy =  -0.666071108057E+02  energy without entropy=  -0.666170362608E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1646: real time    0.1646
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7472: real time    0.7474
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    0.9945: real time    0.9947

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.6656999E-05  (-0.3504997E-05)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6184821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5881
  1.8407  1.8407  3.0058  0.7472  0.7472  0.2949  0.5785  0.5785  0.7724  0.7724
  0.7222  0.7222  0.7210  0.7210  1.0468  1.0468  1.2994  1.2994  1.9305  1.9305
  1.6300  1.6300  1.5063  1.5063  2.2888  2.2888  1.9639  1.9639  2.1481  2.1481
  2.6457  2.4274  2.4274  2.5473  2.4842  2.2965  2.2386

  free energy =  -0.666071174627E+02  energy without entropy=  -0.666170431404E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1786: real time    0.1787
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6015: real time    0.6017
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0533: real time    0.0533
    MIXING:  cpu time    0.0364: real time    0.0364
    --------------------------------------------
      LOOP:  cpu time    0.8718: real time    0.8720

 eigenvalue-minimisations  :   174
 total energy-change (2. order) :-0.1132008E-05  (-0.9840981E-07)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6184810 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5922
  2.0382  2.0382  2.8879  0.7019  0.7019  0.3092  0.4966  0.6492  0.6492  0.8601
  0.8601  0.7503  0.7503  0.7183  0.7183  1.0504  1.0504  1.3246  1.3246  2.3111
  2.3111  1.5611  1.5611  1.4991  1.4991  2.1934  2.1934  2.5347  2.5347  2.5932
  2.2445  2.2445  1.9820  1.9820  2.4845  2.3984  2.2477  2.2477

  free energy =  -0.666071185948E+02  energy without entropy=  -0.666170438534E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1636: real time    0.1636
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5220: real time    0.5231
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6875: real time    0.6886

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.9409623E-06  (-0.8369685E-08)
 number of electron      31.9999993 magnetization 
 augmentation part        0.6184810 magnetization 

  free energy =  -0.666071195357E+02  energy without entropy=  -0.666170449997E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0544: real time    0.0544
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1620: real time    0.1620
    STRESS:  cpu time    0.4906: real time    0.4908
    FORCOR:  cpu time    0.1700: real time    0.1701
    FORHAR:  cpu time    0.0427: real time    0.0427
    MIXING:  cpu time    0.0283: real time    0.0283
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52807

 E6    (eV) :    -0.3637
 E8    (eV) :    -0.1643
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4762.83341  4782.60037 -5631.82749   132.18217     0.17000    -0.00073
  Hartree  4723.24559  4737.02828 -4573.90028    67.71720     0.08341     0.01696
  E(xc)    -113.58394  -113.68750  -117.79159     0.48823     0.00037    -0.00013
  Local   -9833.48530 -9865.74560  9808.09951  -192.20284    -0.24769    -0.01952
  n-local   -17.96557   -19.24610   -20.12322     1.20487     0.00073     0.00175
  augment    -2.26369    -2.26285    -2.18455    -0.04224     0.00000     0.00001
  Kinetic   439.23005   448.52829   528.22392   -14.78646    -0.00674     0.00227
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25403    -0.19689    -0.00134     0.05871     0.00011    -0.00000
  -------------------------------------------------------------------------------------
  Total     -32.86114   -23.59965    -0.12269    -5.38036     0.00020     0.00061
  in kB     -93.95822   -67.47730    -0.35080   -15.38380     0.00057     0.00174
  external pressure =      -53.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -53.91 kB
  Total+kin.   -93.939     -67.453      -0.349     -15.379       0.002       0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13518906 eV

  energy  without entropy=      -67.14511452  energy(sigma->0) =      -67.13767042
  enthalpy is  TOTEN    =       -67.13515408 eV   P V=        0.00003497

 d Force = 0.1100622E-02[ 0.893E-03, 0.131E-02]  d Energy = 0.1101178E-02-0.556E-06
 d Force = 0.1814972E+00[ 0.180E+00, 0.183E+00]  d Ewald  = 0.1814976E+00-0.393E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1666: real time    0.1666


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.135154  see above
  kinetic energy EKIN   =         0.008173
  kin. lattice  EKIN_LAT=         0.000000  (temperature    7.90 K)
  nose potential ES     =         3.870057
  nose kinetic   EPS    =         1.479566
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777358 eV

  maximum distance moved by ions :      0.45E-03

    WAVPRE:  cpu time    0.0360: real time    0.0360
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    5.5868: real time    5.5891


--------------------------------------- Iteration    423(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1690: real time    0.1690
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6519: real time    0.6519
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.8844: real time    0.8844

 eigenvalue-minimisations  :   182
 total energy-change (2. order) :-0.8217179E-03  (-0.3254862E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6183490 magnetization 

  free energy =  -0.666079403127E+02  energy without entropy=  -0.666180274068E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1658: real time    0.1658
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.7028: real time    0.7028
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.9549: real time    0.9550

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.2670947E-04  (-0.6145555E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6183255 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6060
  1.9869  1.9869  0.2607  0.6750  0.6750  0.4697  0.7138  0.7138  0.6807  1.8549
  1.8549  1.1164  1.1164  0.8547  0.9666  1.1441  1.1441  1.3465  1.3465  1.5363
  1.5363  2.8084  2.5332  2.5332  2.6745  1.7487  2.1929  2.1929  1.9960  1.9960
  2.4803  2.4803  2.0113  2.3260  2.2559

  free energy =  -0.666079670222E+02  energy without entropy=  -0.666180413857E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1609: real time    0.1609
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7774: real time    0.7779
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0285: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time    1.0241: real time    1.0247

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.4403261E-05  (-0.3926559E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6183280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5893
  2.9293  2.0886  2.0886  0.2353  0.6808  0.6808  0.5419  0.5419  1.8702  1.8702
  1.1296  1.1296  0.7485  0.7485  0.8343  0.8343  0.9753  1.1220  1.1220  1.4737
  1.4737  1.3835  1.3835  2.5313  2.5313  1.7589  1.8988  1.8988  2.2770  2.2770
  2.6171  2.5560  1.9941  2.4768  2.2114  2.3006

  free energy =  -0.666079714254E+02  energy without entropy=  -0.666180460252E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1631: real time    0.1631
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6412: real time    0.6412
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.8062: real time    0.8063

 eigenvalue-minimisations  :   180
 total energy-change (2. order) :-0.5566108E-06  (-0.1088590E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6183280 magnetization 

  free energy =  -0.666079719820E+02  energy without entropy=  -0.666180463534E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0544: real time    0.0544
    FORLOC:  cpu time    0.0202: real time    0.0202
    FORNL :  cpu time    0.1616: real time    0.1616
    STRESS:  cpu time    0.4360: real time    0.4360
    FORCOR:  cpu time    0.1697: real time    0.1697
    FORHAR:  cpu time    0.0427: real time    0.0427
    MIXING:  cpu time    0.0255: real time    0.0255
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52807

 E6    (eV) :    -0.3637
 E8    (eV) :    -0.1643
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4762.68279  4782.52814 -5631.82797   132.34912     0.10460     0.05655
  Hartree  4723.19171  4736.91422 -4573.94940    67.72948     0.05235     0.04186
  E(xc)    -113.57885  -113.68143  -117.78589     0.48909     0.00021     0.00002
  Local   -9833.30834 -9865.57059  9808.16857  -192.36016    -0.15378    -0.09823
  n-local   -17.95771   -19.23843   -20.11608     1.20612     0.00073     0.00148
  augment    -2.26276    -2.26184    -2.18392    -0.04228     0.00000    -0.00001
  Kinetic   439.21538   448.45972   528.19059   -14.82619    -0.00404    -0.00109
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25446    -0.19684    -0.00134     0.05822     0.00008     0.00002
  -------------------------------------------------------------------------------------
  Total     -32.88989   -23.66470    -0.12309    -5.39661     0.00015     0.00060
  in kB     -94.04043   -67.66331    -0.35194   -15.43025     0.00042     0.00171
  external pressure =      -54.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -54.00 kB
  Total+kin.   -94.020     -67.636      -0.351     -15.426       0.002       0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13603787 eV

  energy  without entropy=      -67.14611224  energy(sigma->0) =      -67.13855646
  enthalpy is  TOTEN    =       -67.13600290 eV   P V=        0.00003497

 d Force = 0.8499800E-03[ 0.619E-03, 0.108E-02]  d Energy = 0.8488125E-03 0.117E-05
 d Force = 0.2233336E+00[ 0.222E+00, 0.225E+00]  d Ewald  = 0.2233341E+00-0.569E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1659: real time    0.1659


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136003  see above
  kinetic energy EKIN   =         0.008707
  kin. lattice  EKIN_LAT=         0.000000  (temperature    8.42 K)
  nose potential ES     =         3.881399
  nose kinetic   EPS    =         1.468537
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777360 eV

  maximum distance moved by ions :      0.49E-03

    WAVPRE:  cpu time    0.0365: real time    0.0365
    FEWALD:  cpu time    0.0002: real time    0.0001
    ORTHCH:  cpu time    0.0379: real time    0.0379
     LOOP+:  cpu time    4.8279: real time    4.8286


--------------------------------------- Iteration    424(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1628: real time    0.1628
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6616: real time    0.6616
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8876: real time    0.8876

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.4742451E-03  (-0.3414252E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6181799 magnetization 

  free energy =  -0.666084456705E+02  energy without entropy=  -0.666186945597E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1607
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7120: real time    0.7121
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0273: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    0.9561: real time    0.9561

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.2557291E-04  (-0.6491547E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6181538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5742
  3.0352  0.9264  0.9264  0.2522  0.6065  0.6065  2.1293  2.1293  2.5732  2.5732
  1.9701  1.9701  2.6107  2.5709  2.4851  2.2756  2.2756  0.9657  0.9657  0.6883
  0.6883  0.6750  0.8020  0.8020  0.8312  1.1558  1.1558  1.4586  1.4586  1.1694
  2.3047  2.2027  2.0493  1.9983  1.8096  1.8096  1.3584  1.5545

  free energy =  -0.666084712434E+02  energy without entropy=  -0.666187077316E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7822: real time    0.7823
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0287: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time    1.0263: real time    1.0263

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.5859714E-05  (-0.4275627E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6181559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5864
  3.0275  2.1544  2.1544  1.2430  1.2430  2.7001  2.5141  2.5141  2.5712  2.5106
  1.8954  1.8954  2.1463  2.1463  2.3177  2.2717  2.1592  2.1592  1.8622  1.8334
  1.8334  1.4658  1.4658  0.2432  0.8186  0.8186  0.5773  0.5773  1.5289  1.4004
  0.6368  0.6368  1.2211  0.9831  0.9831  0.8627  0.8627  0.8609  0.7750

  free energy =  -0.666084771031E+02  energy without entropy=  -0.666187140669E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1618
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6385: real time    0.6386
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.8850: real time    0.8851

 eigenvalue-minimisations  :   180
 total energy-change (2. order) :-0.1896037E-05  (-0.1266761E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6181550 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6116
  3.0153  0.2299  1.8305  1.8305  2.7094  2.6375  2.4440  2.4440  2.0207  2.0207
  2.3138  2.3138  2.4092  2.4092  0.8846  0.8846  0.5350  0.5350  0.6120  0.6120
  0.7460  0.9919  0.9919  0.8833  1.3524  1.3524  1.1659  1.3034  1.5350  2.0783
  2.0009  2.0009  1.7242  1.7242  1.8636

  free energy =  -0.666084789992E+02  energy without entropy=  -0.666187159350E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1617: real time    0.1617
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5383: real time    0.5384
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7020: real time    0.7021

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.7451231E-06  (-0.1280229E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6181550 magnetization 

  free energy =  -0.666084797443E+02  energy without entropy=  -0.666187170474E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0563: real time    0.0563
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1664: real time    0.1664
    STRESS:  cpu time    0.4397: real time    0.4397
    FORCOR:  cpu time    0.1690: real time    0.1690
    FORHAR:  cpu time    0.0428: real time    0.0428
    MIXING:  cpu time    0.0241: real time    0.0241
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52808

 E6    (eV) :    -0.3637
 E8    (eV) :    -0.1643
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4762.46555  4782.48623 -5631.82829   132.51918     0.03892     0.11221
  Hartree  4723.12422  4736.78870 -4574.00856    67.72974     0.02123     0.06571
  E(xc)    -113.57329  -113.67450  -117.77949     0.49003     0.00005     0.00016
  Local   -9833.05968 -9865.40776  9808.24920  -192.50533    -0.05957    -0.17428
  n-local   -17.94869   -19.22919   -20.10823     1.20717     0.00072     0.00119
  augment    -2.26171    -2.26079    -2.18320    -0.04233     0.00000    -0.00002
  Kinetic   439.20713   448.37422   528.15455   -14.86880    -0.00139    -0.00440
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25500    -0.19706    -0.00134     0.05764     0.00004     0.00004
  -------------------------------------------------------------------------------------
  Total     -32.91912   -23.73779    -0.12301    -5.41270     0.00001     0.00061
  in kB     -94.12401   -67.87229    -0.35173   -15.47626     0.00003     0.00175
  external pressure =      -54.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -54.10 kB
  Total+kin.   -94.103     -67.844      -0.350     -15.473       0.001       0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13655529 eV

  energy  without entropy=      -67.14679259  energy(sigma->0) =      -67.13911461
  enthalpy is  TOTEN    =       -67.13652031 eV   P V=        0.00003497

 d Force = 0.5180338E-03[ 0.275E-03, 0.761E-03]  d Energy = 0.5174152E-03 0.619E-06
 d Force = 0.2594653E+00[ 0.258E+00, 0.261E+00]  d Ewald  = 0.2594656E+00-0.333E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1675: real time    0.1675


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136520  see above
  kinetic energy EKIN   =         0.008901
  kin. lattice  EKIN_LAT=         0.000000  (temperature    8.61 K)
  nose potential ES     =         3.892698
  nose kinetic   EPS    =         1.457562
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777359 eV

  maximum distance moved by ions :      0.51E-03

    WAVPRE:  cpu time    0.0387: real time    0.0387
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0403: real time    0.0404
     LOOP+:  cpu time    5.6219: real time    5.6223


--------------------------------------- Iteration    425(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1607
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6548: real time    0.6550
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.8800: real time    0.8802

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.9850423E-04  (-0.3430264E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6179965 magnetization 

  free energy =  -0.666085775034E+02  energy without entropy=  -0.666189980313E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7033: real time    0.7033
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    0.9446: real time    0.9446

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.2530583E-04  (-0.6527359E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6179679 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5834
  3.1087  0.7421  0.7421  0.3952  0.3952  0.3923  0.5309  0.7616  0.7616  1.0133
  1.0133  0.9414  0.9414  0.9106  1.7860  1.7860  1.3348  1.3348  2.5195  2.5195
  2.0915  2.0915  2.6288  2.6288  1.3551  1.3551  2.4725  2.2563  2.2563  2.0214
  2.0214  2.1740  2.0349  2.0349  1.7620  1.7620  1.7074

  free energy =  -0.666086028092E+02  energy without entropy=  -0.666190121526E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1608
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8174: real time    0.8175
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0576: real time    0.0577
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.0655: real time    1.0658

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.5195452E-05  (-0.4335245E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6179687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5812
  3.0189  0.5657  0.5657  0.7784  0.7784  0.2891  0.3841  1.1659  1.1659  0.6907
  0.7967  0.7967  0.8074  0.8074  1.8111  1.8111  2.0794  2.0794  2.5314  2.5314
  2.6745  2.6013  2.3151  2.3151  2.4640  1.0754  1.2166  1.2166  1.4264  1.4264
  2.0085  2.0085  2.1558  2.1558  1.7717  1.7717  2.0218  2.0058

  free energy =  -0.666086080047E+02  energy without entropy=  -0.666190174497E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6153: real time    0.6153
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0544: real time    0.0545
    MIXING:  cpu time    0.0286: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time    0.8602: real time    0.8603

 eigenvalue-minimisations  :   174
 total energy-change (2. order) :-0.1888192E-05  (-0.1211854E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6179680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6010
  0.1861  0.7380  0.7380  2.9666  0.4575  0.7033  0.7033  0.6893  0.6893  0.7577
  1.1002  1.1002  0.9050  1.0647  1.0647  2.5171  2.5171  1.8361  1.8361  1.9742
  1.9742  1.2055  1.2055  1.2389  1.2389  2.6695  2.6695  2.5709  2.4642  2.4642
  1.8685  1.8685  2.3214  2.3214  2.1582  2.1582  1.7241  1.8162  1.9569

  free energy =  -0.666086098929E+02  energy without entropy=  -0.666190195264E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1588: real time    0.1588
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5472: real time    0.5473
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0606: real time    0.0609
    MIXING:  cpu time    0.0293: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time    0.7979: real time    0.7984

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.2793028E-05  (-0.1265717E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6179680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6738
  3.2993  3.2993  0.2197  0.7266  0.7266  0.4583  0.6723  0.6723  0.6519  1.0346
  1.0346  0.9004  0.9004  2.7110  2.5426  2.5426  1.1136  1.3767  1.3767  2.1552
  2.1552  2.4406  2.4406  2.2434  2.2434  2.3417  2.2828  1.8482  1.8482  1.5186
  1.5186  1.6567  1.7796  1.7796  2.0713

  free energy =  -0.666086126859E+02  energy without entropy=  -0.666190224553E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5618: real time    0.5619
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7249: real time    0.7249

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.7157255E-06  (-0.4585399E-08)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6179680 magnetization 

  free energy =  -0.666086134016E+02  energy without entropy=  -0.666190230699E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0551: real time    0.0551
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1626: real time    0.1626
    STRESS:  cpu time    0.4440: real time    0.4440
    FORCOR:  cpu time    0.1709: real time    0.1709
    FORHAR:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0246: real time    0.0246
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52810

 E6    (eV) :    -0.3638
 E8    (eV) :    -0.1643
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4762.18924  4782.47322 -5631.82843   132.69550    -0.02668     0.16596
  Hartree  4723.04441  4736.65433 -4574.07601    67.71987    -0.00981     0.08851
  E(xc)    -113.56737  -113.66683  -117.77254     0.49104    -0.00011     0.00030
  Local   -9832.74698 -9865.25818  9808.33874  -192.64325     0.03446    -0.24740
  n-local   -17.93860   -19.21852   -20.09975     1.20801     0.00071     0.00089
  augment    -2.26057    -2.25971    -2.18242    -0.04238     0.00001    -0.00003
  Kinetic   439.20455   448.27473   528.11644   -14.91440     0.00129    -0.00767
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25562    -0.19754    -0.00134     0.05699     0.00000     0.00006
  -------------------------------------------------------------------------------------
  Total     -32.94858   -23.81616    -0.12295    -5.42862    -0.00014     0.00060
  in kB     -94.20824   -68.09636    -0.35154   -15.52178    -0.00040     0.00171
  external pressure =      -54.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -54.20 kB
  Total+kin.   -94.187     -68.068      -0.350     -15.519       0.000       0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13671324 eV

  energy  without entropy=      -67.14712290  energy(sigma->0) =      -67.13931565
  enthalpy is  TOTEN    =       -67.13667826 eV   P V=        0.00003497

 d Force = 0.1559917E-03[-0.844E-04, 0.396E-03]  d Energy = 0.1579500E-03-0.196E-05
 d Force = 0.2894626E+00[ 0.288E+00, 0.291E+00]  d Ewald  = 0.2894626E+00-0.689E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136678  see above
  kinetic energy EKIN   =         0.008737
  kin. lattice  EKIN_LAT=         0.000000  (temperature    8.45 K)
  nose potential ES     =         3.903954
  nose kinetic   EPS    =         1.446629
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777358 eV

  maximum distance moved by ions :      0.51E-03

    WAVPRE:  cpu time    0.0357: real time    0.0357
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0387: real time    0.0387
     LOOP+:  cpu time    6.4272: real time    6.4283


--------------------------------------- Iteration    426(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1605
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6300: real time    0.6301
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8533: real time    0.8534

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2559297E-03  (-0.3302691E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6178031 magnetization 

  free energy =  -0.666083567562E+02  energy without entropy=  -0.666189528583E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1571
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7137: real time    0.7137
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    0.9526: real time    0.9526

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.2696886E-04  (-0.6278949E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6177729 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6685
  3.9949  3.1413  0.2897  0.6713  0.6713  0.7016  0.7016  0.5548  0.5548  0.8290
  0.8290  0.7968  1.0163  1.0163  0.9813  1.3718  1.3718  2.6181  2.6181  2.7147
  1.2299  2.1099  2.1099  1.6187  1.6187  1.8780  1.8780  2.4313  2.4313  2.4492
  2.3218  2.3218  2.2506  2.1976  1.7897  1.7897  1.8649

  free energy =  -0.666083837250E+02  energy without entropy=  -0.666189701969E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1569
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7659: real time    0.7660
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0076: real time    1.0076

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.5303913E-05  (-0.4205630E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6177722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6487
  3.9620  3.1309  0.6269  0.6269  0.2460  0.5468  0.5468  0.6458  0.6458  0.8055
  0.8055  0.7976  1.1726  1.1726  0.9870  1.0603  1.0603  1.4009  1.4009  2.7242
  2.5945  2.5945  2.0675  2.0675  1.5989  1.5989  2.5111  2.4304  2.4304  2.3434
  2.3434  1.9380  1.9380  1.7674  1.8292  1.8292  2.1794  2.2254

  free energy =  -0.666083890290E+02  energy without entropy=  -0.666189758534E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1561: real time    0.1561
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6426: real time    0.6429
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.8007: real time    0.8009

 eigenvalue-minimisations  :   180
 total energy-change (2. order) :-0.1980970E-06  (-0.1234525E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6177722 magnetization 

  free energy =  -0.666083892271E+02  energy without entropy=  -0.666189758582E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0550: real time    0.0550
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1665: real time    0.1665
    STRESS:  cpu time    0.4413: real time    0.4415
    FORCOR:  cpu time    0.1698: real time    0.1698
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0344: real time    0.0344
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52814

 E6    (eV) :    -0.3638
 E8    (eV) :    -0.1644
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.86368  4782.48566 -5631.82838   132.88104    -0.09179     0.21752
  Hartree  4722.95372  4736.51512 -4574.15050    67.70140    -0.04054     0.11017
  E(xc)    -113.56121  -113.65865  -117.76522     0.49212    -0.00026     0.00043
  Local   -9832.37949 -9865.12350  9808.43549  -192.77792     0.12766    -0.31731
  n-local   -17.92769   -19.20661   -20.09092     1.20861     0.00069     0.00058
  augment    -2.25937    -2.25863    -2.18158    -0.04245     0.00001    -0.00004
  Kinetic   439.20712   448.16407   528.07735   -14.96260     0.00396    -0.01083
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25633    -0.19833    -0.00134     0.05626    -0.00004     0.00007
  -------------------------------------------------------------------------------------
  Total     -32.97722   -23.89852    -0.12274    -5.44354    -0.00031     0.00058
  in kB     -94.29014   -68.33185    -0.35094   -15.56443    -0.00090     0.00165
  external pressure =      -54.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -54.31 kB
  Total+kin.   -94.269     -68.305      -0.350     -15.562      -0.001      -0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13652898 eV

  energy  without entropy=      -67.14711562  energy(sigma->0) =      -67.13917564
  enthalpy is  TOTEN    =       -67.13649401 eV   P V=        0.00003497

 d Force =-0.1848176E-03[-0.411E-03, 0.417E-04]  d Energy =-0.1842522E-03-0.565E-06
 d Force = 0.3130751E+00[ 0.312E+00, 0.314E+00]  d Ewald  = 0.3130751E+00 0.997E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1597: real time    0.1599


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136494  see above
  kinetic energy EKIN   =         0.008248
  kin. lattice  EKIN_LAT=         0.000000  (temperature    7.98 K)
  nose potential ES     =         3.915169
  nose kinetic   EPS    =         1.435725
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777352 eV

  maximum distance moved by ions :      0.49E-03

    WAVPRE:  cpu time    0.0370: real time    0.0371
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0378: real time    0.0378
     LOOP+:  cpu time    4.7782: real time    4.7789


--------------------------------------- Iteration    427(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1567
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6542: real time    0.6542
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0576: real time    0.0576
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8770: real time    0.8770

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.5451478E-03  (-0.3055075E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6176040 magnetization 

  free energy =  -0.666078438811E+02  energy without entropy=  -0.666186148071E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1536: real time    0.1536
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7063: real time    0.7064
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0576: real time    0.0576
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    0.9474: real time    0.9475

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.2473915E-04  (-0.5795951E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6175724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6881
  3.7157  0.7231  0.7231  0.2816  0.5302  0.8522  0.8522  0.7665  0.7665  0.9465
  0.9465  1.0628  1.0628  1.2167  1.7310  1.7310  1.3996  2.7441  2.0966  2.0966
  2.3607  2.3607  1.6715  1.6715  1.7782  2.4198  2.4198  2.4884  2.4884  2.2938
  2.2938  2.2607  2.2607  2.0348  2.0348

  free energy =  -0.666078686203E+02  energy without entropy=  -0.666186315473E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1561: real time    0.1561
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7627: real time    0.7628
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0580: real time    0.0580
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    1.0038: real time    1.0039

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.4360849E-05  (-0.3944511E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6175701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6792
  3.7110  1.1034  1.1034  0.2826  0.3919  0.5494  0.5494  0.7386  0.7386  1.0106
  1.0106  1.0226  1.0226  1.0178  2.8288  1.3784  1.3784  2.3752  2.3752  2.0711
  2.0711  1.7401  1.7401  1.6671  1.6671  2.4315  2.4315  2.5023  2.5023  2.2466
  2.2466  2.2627  2.2627  2.0420  2.0420  1.9352

  free energy =  -0.666078729811E+02  energy without entropy=  -0.666186361410E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6130: real time    0.6131
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7722: real time    0.7723

 eigenvalue-minimisations  :   174
 total energy-change (2. order) :-0.9324140E-07  (-0.1181118E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6175701 magnetization 

  free energy =  -0.666078730744E+02  energy without entropy=  -0.666186361132E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.0138: real time    0.0138
    FORNL :  cpu time    0.1659: real time    0.1659
    STRESS:  cpu time    0.4438: real time    0.4438
    FORCOR:  cpu time    0.1672: real time    0.1672
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0269: real time    0.0269
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52820

 E6    (eV) :    -0.3638
 E8    (eV) :    -0.1644
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.50049  4782.51849 -5631.82816   133.07810    -0.15596     0.26667
  Hartree  4722.85416  4736.37424 -4574.23061    67.67645    -0.07076     0.13065
  E(xc)    -113.55493  -113.65014  -117.75767     0.49326    -0.00042     0.00056
  Local   -9831.96892 -9865.00292  9808.53778  -192.91363     0.21943    -0.38377
  n-local   -17.91634   -19.19380   -20.08199     1.20899     0.00067     0.00027
  augment    -2.25815    -2.25757    -2.18072    -0.04253     0.00001    -0.00006
  Kinetic   439.21411   448.04529   528.03813   -15.01329     0.00662    -0.01388
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25712    -0.19941    -0.00134     0.05548    -0.00008     0.00009
  -------------------------------------------------------------------------------------
  Total     -33.00434   -23.98347    -0.12222    -5.45717    -0.00049     0.00054
  in kB     -94.36767   -68.57474    -0.34947   -15.60342    -0.00141     0.00155
  external pressure =      -54.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =    -54.42 kB
  Total+kin.   -94.348     -68.550      -0.348     -15.601      -0.002      -0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13606890 eV

  energy  without entropy=      -67.14683194  energy(sigma->0) =      -67.13875966
  enthalpy is  TOTEN    =       -67.13603392 eV   P V=        0.00003497

 d Force =-0.4609275E-03[-0.664E-03,-0.258E-03]  d Energy =-0.4600863E-03-0.841E-06
 d Force = 0.3301303E+00[ 0.329E+00, 0.331E+00]  d Ewald  = 0.3301304E+00-0.991E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1587


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136034  see above
  kinetic energy EKIN   =         0.007508
  kin. lattice  EKIN_LAT=         0.000000  (temperature    7.26 K)
  nose potential ES     =         3.926340
  nose kinetic   EPS    =         1.424840
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777345 eV

  maximum distance moved by ions :      0.47E-03

    WAVPRE:  cpu time    0.0356: real time    0.0356
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0385: real time    0.0385
     LOOP+:  cpu time    4.7608: real time    4.7612


--------------------------------------- Iteration    428(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1562
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6448: real time    0.6448
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0576: real time    0.0577
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.8673: real time    0.8674

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.7378543E-03  (-0.2722916E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6174022 magnetization 

  free energy =  -0.666071351268E+02  energy without entropy=  -0.666180754065E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1711: real time    0.1712
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6997: real time    0.7005
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0552
    MIXING:  cpu time    0.0276: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.9555: real time    0.9568

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.2111233E-04  (-0.5122994E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6173705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6851
  4.4877  0.4373  0.4373  0.2642  0.7578  0.7578  3.0025  0.6119  0.6119  1.2076
  1.2076  0.7815  0.7815  0.9342  0.9342  1.2167  1.2167  2.3777  2.3777  1.3878
  1.8361  1.8361  1.5566  1.7266  1.7266  1.9416  1.9416  2.3705  2.3705  2.4623
  2.4623  2.4875  2.4342  2.4342  2.2487  2.2487  2.0787  2.0787

  free energy =  -0.666071562392E+02  energy without entropy=  -0.666180902430E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1634: real time    0.1649
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7245: real time    0.7245
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.9737: real time    0.9752

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.4643925E-05  (-0.3488737E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6173663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6667
  4.5043  0.7592  0.7592  0.3783  0.3783  0.2584  3.0143  0.8113  0.8113  0.6387
  0.7203  0.7203  0.9055  0.9055  1.1799  1.1799  1.2529  1.2529  2.2631  2.2631
  1.8574  1.8574  2.4782  2.4782  1.4658  1.6947  1.6947  1.5723  1.8842  1.8842
  2.5781  2.4402  2.4402  2.4797  2.4797  2.3154  2.3154  2.0645  2.0645

  free energy =  -0.666071608831E+02  energy without entropy=  -0.666180949816E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5972: real time    0.5972
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7602: real time    0.7602

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.2739607E-06  (-0.1200409E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6173663 magnetization 

  free energy =  -0.666071611570E+02  energy without entropy=  -0.666180950929E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0549: real time    0.0549
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1633: real time    0.1634
    STRESS:  cpu time    0.4489: real time    0.4489
    FORCOR:  cpu time    0.1668: real time    0.1668
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0273: real time    0.0273
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52827

 E6    (eV) :    -0.3639
 E8    (eV) :    -0.1644
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.11251  4782.56560 -5631.82777   133.28796    -0.21872     0.31320
  Hartree  4722.74799  4736.23384 -4574.31431    67.64684    -0.10024     0.14991
  E(xc)    -113.54864  -113.64153  -117.75005     0.49446    -0.00057     0.00068
  Local   -9831.52852 -9864.89367  9808.64300  -193.05337     0.30908    -0.44652
  n-local   -17.90474   -19.18030   -20.07309     1.20914     0.00065    -0.00003
  augment    -2.25692    -2.25655    -2.17984    -0.04263     0.00001    -0.00006
  Kinetic   439.22421   447.92173   527.99920   -15.06594     0.00928    -0.01680
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25798    -0.20080    -0.00134     0.05464    -0.00012     0.00011
  -------------------------------------------------------------------------------------
  Total     -33.02973   -24.06932    -0.12185    -5.46891    -0.00064     0.00049
  in kB     -94.44026   -68.82021    -0.34841   -15.63697    -0.00184     0.00140
  external pressure =      -54.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.52 kB
  Total+kin.   -94.422     -68.799      -0.347     -15.635      -0.002      -0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13542912 eV

  energy  without entropy=      -67.14636305  energy(sigma->0) =      -67.13816260
  enthalpy is  TOTEN    =       -67.13539414 eV   P V=        0.00003497

 d Force =-0.6419653E-03[-0.816E-03,-0.468E-03]  d Energy =-0.6397822E-03-0.218E-05
 d Force = 0.3404918E+00[ 0.339E+00, 0.342E+00]  d Ewald  = 0.3404918E+00-0.336E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1553: real time    0.1553


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.135394  see above
  kinetic energy EKIN   =         0.006619
  kin. lattice  EKIN_LAT=         0.000000  (temperature    6.40 K)
  nose potential ES     =         3.937470
  nose kinetic   EPS    =         1.413966
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777340 eV

  maximum distance moved by ions :      0.43E-03

    WAVPRE:  cpu time    0.0374: real time    0.0375
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0396: real time    0.0396
     LOOP+:  cpu time    4.7128: real time    4.7159


--------------------------------------- Iteration    429(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1582: real time    0.1582
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6204: real time    0.6204
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8415: real time    0.8415

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.8215550E-03  (-0.2349541E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6172008 magnetization 

  free energy =  -0.666063393281E+02  energy without entropy=  -0.666174390010E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1558: real time    0.1558
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.6786: real time    0.6786
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0255: real time    0.0255
    --------------------------------------------
      LOOP:  cpu time    0.9161: real time    0.9161

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.1727992E-04  (-0.4373100E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6171697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6987
  4.1366  0.3990  0.3990  0.8219  0.8219  0.3259  3.0343  1.3503  1.3503  2.7883
  2.5286  2.5286  0.6432  0.9306  0.9306  0.8206  0.9752  0.9752  1.0866  1.0866
  1.3934  1.3934  2.6679  1.6747  1.6747  2.1307  2.1307  2.5029  2.4218  2.4218
  2.3224  2.2523  2.2523  2.0024  2.0024  1.9779

  free energy =  -0.666063566080E+02  energy without entropy=  -0.666174517864E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1602
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7518: real time    0.7520
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0269: real time    0.0269
    --------------------------------------------
      LOOP:  cpu time    0.9952: real time    0.9954

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.5066108E-05  (-0.2926451E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6171632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6776
  4.1366  0.2831  0.2831  0.9218  0.9218  0.3252  3.0431  1.2645  1.2645  0.7068
  0.7492  0.7492  0.7961  1.0239  1.0239  1.3320  1.3320  1.0345  1.1167  1.2252
  2.5211  2.5211  1.6722  1.6722  2.6793  2.6793  2.2347  2.2347  2.5499  2.5041
  2.3657  2.3248  2.3248  2.0922  2.0922  1.9746  2.0937

  free energy =  -0.666063616741E+02  energy without entropy=  -0.666174570143E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1567
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6338: real time    0.6340
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7925: real time    0.7927

 eigenvalue-minimisations  :   180
 total energy-change (2. order) :-0.2652141E-06  (-0.1049576E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6171632 magnetization 

  free energy =  -0.666063619393E+02  energy without entropy=  -0.666174573118E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0530: real time    0.0530
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1667: real time    0.1667
    STRESS:  cpu time    0.4514: real time    0.4514
    FORCOR:  cpu time    0.1711: real time    0.1712
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0269: real time    0.0269
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52836

 E6    (eV) :    -0.3639
 E8    (eV) :    -0.1644
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4760.71322  4782.62031 -5631.82725   133.51045    -0.27958     0.35695
  Hartree  4722.63844  4736.09393 -4574.39939    67.61400    -0.12873     0.16787
  E(xc)    -113.54252  -113.63307  -117.74261     0.49567    -0.00072     0.00080
  Local   -9831.07340 -9864.78997  9808.74813  -193.19854     0.39586    -0.50534
  n-local   -17.89295   -19.16638   -20.06421     1.20903     0.00063    -0.00033
  augment    -2.25572    -2.25556    -2.17897    -0.04275     0.00001    -0.00007
  Kinetic   439.23550   447.79685   527.96038   -15.11989     0.01184    -0.01951
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25889    -0.20248    -0.00134     0.05377    -0.00016     0.00012
  -------------------------------------------------------------------------------------
  Total     -33.05397   -24.15400    -0.12291    -5.47825    -0.00083     0.00049
  in kB     -94.50958   -69.06234    -0.35142   -15.66369    -0.00236     0.00140
  external pressure =      -54.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.63 kB
  Total+kin.   -94.493     -69.044      -0.350     -15.662      -0.003      -0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13471733 eV

  energy  without entropy=      -67.14581271  energy(sigma->0) =      -67.13749118
  enthalpy is  TOTEN    =       -67.13468236 eV   P V=        0.00003497

 d Force =-0.7138578E-03[-0.857E-03,-0.571E-03]  d Energy =-0.7117824E-03-0.208E-05
 d Force = 0.3440598E+00[ 0.343E+00, 0.345E+00]  d Ewald  = 0.3440598E+00 0.186E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.134682  see above
  kinetic energy EKIN   =         0.005691
  kin. lattice  EKIN_LAT=         0.000000  (temperature    5.50 K)
  nose potential ES     =         3.948556
  nose kinetic   EPS    =         1.403101
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777335 eV

  maximum distance moved by ions :      0.38E-03

    WAVPRE:  cpu time    0.0360: real time    0.0360
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    4.7083: real time    4.7089


--------------------------------------- Iteration    430(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1567: real time    0.1567
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6261: real time    0.6261
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0575: real time    0.0576
    MIXING:  cpu time    0.0064: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8488: real time    0.8489

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.8003575E-03  (-0.1979665E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6170036 magnetization 

  free energy =  -0.666055613166E+02  energy without entropy=  -0.666168073004E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7112: real time    0.7113
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0296: real time    0.0296
    --------------------------------------------
      LOOP:  cpu time    0.9559: real time    0.9560

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.1404373E-04  (-0.3625992E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6169735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6609
  4.1496  3.1987  0.8611  0.8611  0.3928  0.3928  1.2696  1.2696  2.7324  2.6697
  2.6019  2.4405  2.4405  2.5531  2.1645  2.1645  2.3419  2.3419  2.3370  2.3370
  2.2414  1.9751  1.9107  1.9107  1.4467  1.4467  0.4308  0.5717  0.6557  0.6557
  0.6267  1.4963  1.4963  1.2366  1.2366  0.9163  0.9163  1.1341  0.9502

  free energy =  -0.666055753604E+02  energy without entropy=  -0.666168190863E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7346: real time    0.7346
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.9785: real time    0.9785

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.3129246E-05  (-0.2420390E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6169658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6691
  3.8838  1.0604  1.0604  0.3070  0.3070  3.2217  0.4237  0.5428  1.0420  1.0420
  0.6791  0.6791  0.8313  0.8313  1.0084  1.1540  1.1540  1.6667  1.6667  1.6267
  1.8934  1.8934  2.2519  2.2519  2.6268  2.6268  2.0609  2.0609  2.3246  2.3246
  2.5085  2.3488  2.3488  2.3547  2.3547

  free energy =  -0.666055784896E+02  energy without entropy=  -0.666168223702E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1597: real time    0.1597
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5737: real time    0.5737
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7353: real time    0.7353

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.5075667E-06  (-0.8018142E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6169658 magnetization 

  free energy =  -0.666055789972E+02  energy without entropy=  -0.666168228163E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0552: real time    0.0552
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1643: real time    0.1643
    STRESS:  cpu time    0.4448: real time    0.4448
    FORCOR:  cpu time    0.1682: real time    0.1682
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0243: real time    0.0243
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52846

 E6    (eV) :    -0.3640
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4760.31615  4782.67594 -5631.82661   133.74373    -0.33803     0.39777
  Hartree  4722.52815  4735.95925 -4574.48498    67.57956    -0.15608     0.18456
  E(xc)    -113.53652  -113.62481  -117.73535     0.49690    -0.00086     0.00091
  Local   -9830.61781 -9864.69186  9808.85258  -193.34955     0.47921    -0.56017
  n-local   -17.88134   -19.15229   -20.05572     1.20870     0.00061    -0.00061
  augment    -2.25458    -2.25462    -2.17813    -0.04290     0.00002    -0.00008
  Kinetic   439.24713   447.67370   527.92346   -15.17421     0.01436    -0.02204
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25983    -0.20442    -0.00134     0.05288    -0.00019     0.00014
  -------------------------------------------------------------------------------------
  Total     -33.07629   -24.23675    -0.12374    -5.48489    -0.00095     0.00047
  in kB     -94.57340   -69.29894    -0.35380   -15.68267    -0.00272     0.00136
  external pressure =      -54.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.73 kB
  Total+kin.   -94.559     -69.284      -0.353     -15.681      -0.004      -0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13403557 eV

  energy  without entropy=      -67.14527939  energy(sigma->0) =      -67.13684653
  enthalpy is  TOTEN    =       -67.13400060 eV   P V=        0.00003497

 d Force =-0.6825558E-03[-0.799E-03,-0.566E-03]  d Energy =-0.6817588E-03-0.797E-06
 d Force = 0.3407982E+00[ 0.340E+00, 0.342E+00]  d Ewald  = 0.3407981E+00 0.535E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1634: real time    0.1634


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.134001  see above
  kinetic energy EKIN   =         0.004826
  kin. lattice  EKIN_LAT=         0.000000  (temperature    4.67 K)
  nose potential ES     =         3.959600
  nose kinetic   EPS    =         1.392245
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777331 eV

  maximum distance moved by ions :      0.32E-03


 mean value of Nose-termostat <S>:     6.319 mean value of <T> :     7.231
 mean temperature <T/S>/<1/S>  :     7.239

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0388: real time    0.0388
     LOOP+:  cpu time    4.6750: real time    4.6753


--------------------------------------- Iteration    431(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6299: real time    0.6300
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0628: real time    0.0628
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8605: real time    0.8607

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.6974022E-03  (-0.1649196E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6168148 magnetization 

  free energy =  -0.666048810874E+02  energy without entropy=  -0.666162572906E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1624: real time    0.1624
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7011: real time    0.7011
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0297: real time    0.0297
    --------------------------------------------
      LOOP:  cpu time    0.9490: real time    0.9490

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.1042611E-04  (-0.2969403E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6167837 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6415
  3.9714  0.4433  0.4433  3.1884  0.2000  0.9301  0.9301  0.5945  0.5945  0.4643
  1.4228  1.4228  0.6247  0.7569  1.0825  1.0825  0.9614  0.9614  1.2512  1.6881
  1.6881  1.6002  2.6353  2.6353  1.9084  1.9084  2.3643  2.3643  2.2590  2.2590
  2.1359  2.1359  2.4957  2.3203  2.3203  2.3340  2.3571

  free energy =  -0.666048915136E+02  energy without entropy=  -0.666162675287E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1600: real time    0.1600
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7819: real time    0.7819
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0282: real time    0.0282
    --------------------------------------------
      LOOP:  cpu time    1.0277: real time    1.0278

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.2164972E-05  (-0.1771114E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6167786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6279
  3.9835  0.4668  0.4668  3.2720  1.0008  1.0008  0.1986  0.5881  0.5881  0.5061
  0.5061  0.7450  0.7450  0.8944  0.8944  1.0931  1.0931  1.5842  1.5842  1.3547
  1.3547  1.7534  1.7534  1.8914  1.8914  2.6509  2.6509  2.2581  2.2581  2.3201
  2.3201  2.1221  2.1221  2.3777  2.3777  2.5006  2.3453  2.3453

  free energy =  -0.666048936785E+02  energy without entropy=  -0.666162695633E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1618
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5278: real time    0.5279
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6916: real time    0.6916

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.6915834E-06  (-0.5233095E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6167786 magnetization 

  free energy =  -0.666048943701E+02  energy without entropy=  -0.666162700520E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0553: real time    0.0553
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1625: real time    0.1625
    STRESS:  cpu time    0.4440: real time    0.4440
    FORCOR:  cpu time    0.1691: real time    0.1691
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0284: real time    0.0284
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52857

 E6    (eV) :    -0.3641
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0056: real time    0.0056

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.93445  4782.72628 -5631.82590   133.98418    -0.39359     0.43555
  Hartree  4722.41901  4735.83393 -4574.56934    67.54552    -0.18211     0.19999
  E(xc)    -113.53073  -113.61691  -117.72837     0.49813    -0.00099     0.00102
  Local   -9830.17460 -9864.59919  9808.95467  -193.50576     0.55851    -0.61095
  n-local   -17.87034   -19.13833   -20.04787     1.20815     0.00060    -0.00087
  augment    -2.25350    -2.25375    -2.17731    -0.04306     0.00002    -0.00009
  Kinetic   439.25876   447.55500   527.88936   -15.22798     0.01680    -0.02436
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26079    -0.20660    -0.00134     0.05199    -0.00023     0.00016
  -------------------------------------------------------------------------------------
  Total     -33.09538   -24.31721    -0.12375    -5.48882    -0.00099     0.00044
  in kB     -94.62797   -69.52899    -0.35384   -15.69391    -0.00284     0.00125
  external pressure =      -54.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.83 kB
  Total+kin.   -94.615     -69.517      -0.353     -15.693      -0.004      -0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13346354 eV

  energy  without entropy=      -67.14483923  energy(sigma->0) =      -67.13630746
  enthalpy is  TOTEN    =       -67.13342857 eV   P V=        0.00003497

 d Force =-0.5713860E-03[-0.669E-03,-0.473E-03]  d Energy =-0.5720315E-03 0.645E-06
 d Force = 0.3306568E+00[ 0.330E+00, 0.331E+00]  d Ewald  = 0.3306565E+00 0.273E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1762: real time    0.1763


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.133429  see above
  kinetic energy EKIN   =         0.004099
  kin. lattice  EKIN_LAT=         0.000000  (temperature    3.96 K)
  nose potential ES     =         3.970601
  nose kinetic   EPS    =         1.381402
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777327 eV

  maximum distance moved by ions :      0.31E-03

    WAVPRE:  cpu time    0.0507: real time    0.0507
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0394: real time    0.0394
     LOOP+:  cpu time    4.7176: real time    4.7179


--------------------------------------- Iteration    432(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1649: real time    0.1649
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6546: real time    0.6547
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8828: real time    0.8830

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.5418469E-03  (-0.1385089E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6166390 magnetization 

  free energy =  -0.666043518317E+02  energy without entropy=  -0.666158395881E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1631: real time    0.1631
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7184: real time    0.7184
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0282: real time    0.0282
    --------------------------------------------
      LOOP:  cpu time    0.9666: real time    0.9666

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.8672954E-05  (-0.2420048E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6166095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6267
  3.7118  0.3894  0.3894  0.7757  0.7757  0.2686  1.6162  1.6162  2.5972  2.5972
  1.9420  1.9420  2.2023  2.2023  2.6617  2.5748  2.5748  2.3533  2.3533  2.4514
  2.2866  1.9758  1.9758  1.7422  1.6726  1.5791  0.4711  1.0620  1.0620  0.7468
  0.7468  0.7271  0.7271  0.9553  1.2106

  free energy =  -0.666043605046E+02  energy without entropy=  -0.666158495199E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7062: real time    0.7062
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0256: real time    0.0256
    --------------------------------------------
      LOOP:  cpu time    0.9500: real time    0.9500

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.2782287E-05  (-0.1414079E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6166052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6212
  3.7234  0.2797  0.2797  0.8858  0.8858  0.2862  1.5375  1.5375  0.5140  0.7071
  0.7071  0.7359  0.7453  0.8246  0.8246  1.0114  1.8904  1.8904  1.4394  1.4394
  2.6378  2.6378  1.6434  1.6434  2.6781  2.2236  2.2236  2.5674  2.5674  2.4429
  2.3202  2.3202  2.0417  2.0417  1.9349  2.2919

  free energy =  -0.666043632869E+02  energy without entropy=  -0.666158516643E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1632: real time    0.1632
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5430: real time    0.5430
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7082: real time    0.7083

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1778890E-06  (-0.4077812E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6166052 magnetization 

  free energy =  -0.666043634648E+02  energy without entropy=  -0.666158517677E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1618: real time    0.1618
    STRESS:  cpu time    0.4448: real time    0.4448
    FORCOR:  cpu time    0.1742: real time    0.1742
    FORHAR:  cpu time    0.0434: real time    0.0434
    MIXING:  cpu time    0.0257: real time    0.0257
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52869

 E6    (eV) :    -0.3641
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.58032  4782.76606 -5631.82515   134.22652    -0.44581     0.47023
  Hartree  4722.31400  4735.72027 -4574.65062    67.51313    -0.20661     0.21413
  E(xc)    -113.52518  -113.60949  -117.72177     0.49933    -0.00112     0.00111
  Local   -9829.75745 -9864.51025  9809.05253  -193.66467     0.63307    -0.65756
  n-local   -17.86022   -19.12479   -20.04079     1.20744     0.00057    -0.00112
  augment    -2.25251    -2.25296    -2.17654    -0.04324     0.00003    -0.00010
  Kinetic   439.26982   447.44355   527.85880   -15.28009     0.01914    -0.02644
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26174    -0.20895    -0.00134     0.05111    -0.00026     0.00017
  -------------------------------------------------------------------------------------
  Total     -33.11061   -24.39421    -0.12253    -5.49046    -0.00098     0.00042
  in kB     -94.67151   -69.74915    -0.35034   -15.69861    -0.00281     0.00121
  external pressure =      -54.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.92 kB
  Total+kin.   -94.660     -69.740      -0.349     -15.698      -0.004      -0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13305359 eV

  energy  without entropy=      -67.14454190  energy(sigma->0) =      -67.13592567
  enthalpy is  TOTEN    =       -67.13301862 eV   P V=        0.00003497

 d Force =-0.4104979E-03[-0.497E-03,-0.324E-03]  d Energy =-0.4099496E-03-0.548E-06
 d Force = 0.3136089E+00[ 0.313E+00, 0.314E+00]  d Ewald  = 0.3136088E+00 0.109E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.133019  see above
  kinetic energy EKIN   =         0.003554
  kin. lattice  EKIN_LAT=         0.000000  (temperature    3.44 K)
  nose potential ES     =         3.981558
  nose kinetic   EPS    =         1.370579
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777327 eV

  maximum distance moved by ions :      0.30E-03

    WAVPRE:  cpu time    0.0355: real time    0.0355
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    4.6669: real time    4.6672


--------------------------------------- Iteration    433(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1609: real time    0.1609
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6535: real time    0.6535
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8797: real time    0.8797

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.3692625E-03  (-0.1198279E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164786 magnetization 

  free energy =  -0.666039940244E+02  energy without entropy=  -0.666155732650E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7084: real time    0.7085
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0273: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    0.9550: real time    0.9551

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.6695006E-05  (-0.2043993E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5916
  3.7228  0.1371  0.8887  0.8887  1.6957  1.6957  2.6188  2.6188  2.6213  2.6051
  2.6051  2.0080  2.0080  2.4917  2.3334  2.3334  2.3349  2.1389  2.1389  2.1247
  1.8557  1.8557  1.7092  1.7092  0.2624  0.2624  1.4104  1.4104  1.0085  1.0085
  0.6293  0.6293  0.5235  0.7950  0.7950  0.9776  0.7882  0.8426

  free energy =  -0.666040007194E+02  energy without entropy=  -0.666155824496E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7597: real time    0.7597
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    1.0072: real time    1.0072

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.2152289E-05  (-0.1189292E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5667
  3.8049  0.1588  0.2814  0.2814  0.9550  0.9550  0.5977  0.5977  0.5582  0.6651
  0.6651  1.0158  1.0158  0.7452  0.7773  0.9748  0.9748  1.7557  1.7557  1.7375
  1.7375  2.6117  2.6117  1.2375  1.5594  1.5594  2.6839  2.1388  2.1388  2.5755
  2.4835  2.4372  2.4372  2.3313  2.3313  2.2270  1.8316  1.8316  2.0614

  free energy =  -0.666040028717E+02  energy without entropy=  -0.666155844700E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1643: real time    0.1643
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5299: real time    0.5299
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6962: real time    0.6962

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.5296411E-06  (-0.3651158E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164474 magnetization 

  free energy =  -0.666040034013E+02  energy without entropy=  -0.666155855458E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1637: real time    0.1637
    STRESS:  cpu time    0.4390: real time    0.4390
    FORCOR:  cpu time    0.1712: real time    0.1713
    FORHAR:  cpu time    0.0462: real time    0.0462
    MIXING:  cpu time    0.0272: real time    0.0272
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52882

 E6    (eV) :    -0.3642
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.26456  4782.79125 -5631.82440   134.46403    -0.49430     0.50175
  Hartree  4722.21669  4735.61618 -4574.72609    67.48235    -0.22941     0.22699
  E(xc)    -113.52010  -113.60285  -117.71582     0.50045    -0.00124     0.00120
  Local   -9829.38011 -9864.41883  9809.14233  -193.82053     0.70241    -0.70000
  n-local   -17.85093   -19.11197   -20.03440     1.20654     0.00055    -0.00135
  augment    -2.25162    -2.25225    -2.17583    -0.04343     0.00003    -0.00010
  Kinetic   439.27835   447.34252   527.83095   -15.32880     0.02134    -0.02824
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26266    -0.21142    -0.00134     0.05028    -0.00029     0.00019
  -------------------------------------------------------------------------------------
  Total     -33.12348   -24.46501    -0.12225    -5.48910    -0.00089     0.00042
  in kB     -94.70832   -69.95158    -0.34956   -15.69471    -0.00255     0.00121
  external pressure =      -55.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -55.00 kB
  Total+kin.   -94.697     -69.944      -0.349     -15.695      -0.004      -0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13281920 eV

  energy  without entropy=      -67.14440134  energy(sigma->0) =      -67.13571473
  enthalpy is  TOTEN    =       -67.13278422 eV   P V=        0.00003497

 d Force =-0.2328385E-03[-0.317E-03,-0.148E-03]  d Energy =-0.2343949E-03 0.156E-05
 d Force = 0.2898128E+00[ 0.289E+00, 0.290E+00]  d Ewald  = 0.2898126E+00 0.142E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1668: real time    0.1669


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.132784  see above
  kinetic energy EKIN   =         0.003201
  kin. lattice  EKIN_LAT=         0.000000  (temperature    3.10 K)
  nose potential ES     =         3.992473
  nose kinetic   EPS    =         1.359784
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777327 eV

  maximum distance moved by ions :      0.28E-03

    WAVPRE:  cpu time    0.0366: real time    0.0366
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0382: real time    0.0382
     LOOP+:  cpu time    4.7044: real time    4.7046


--------------------------------------- Iteration    434(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1615: real time    0.1615
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6232: real time    0.6233
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8503: real time    0.8503

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2070972E-03  (-0.1088109E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6163363 magnetization 

  free energy =  -0.666037957745E+02  energy without entropy=  -0.666154466484E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1694: real time    0.1694
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7069: real time    0.7070
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0567: real time    0.0567
    MIXING:  cpu time    0.0247: real time    0.0247
    --------------------------------------------
      LOOP:  cpu time    0.9597: real time    0.9598

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.6249712E-05  (-0.1837950E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6163074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5341
  3.5029  2.9953  0.1353  0.7801  0.7801  1.8370  1.8370  2.6282  2.0837  2.0837
  2.5523  2.1937  2.1937  2.4328  2.4328  2.3486  2.2256  2.2256  2.1898  0.1774
  1.6631  1.5700  1.5700  1.1476  1.1476  0.3590  0.8538  0.8538  0.5738  0.5738
  0.6888  0.7392  0.7392  1.1285  0.9912  0.9912

  free energy =  -0.666038020242E+02  energy without entropy=  -0.666154570860E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1614
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7758: real time    0.7758
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    1.0231: real time    1.0231

 eigenvalue-minimisations  :   238
 total energy-change (2. order) :-0.1634097E-05  (-0.1058466E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6163054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5165
  3.7660  2.9933  0.1374  0.8265  0.8265  2.6476  2.2802  2.2802  2.5212  2.4776
  2.4776  1.8698  1.8698  2.2378  2.2378  2.2041  2.2041  2.1924  1.8644  1.8644
  0.2106  1.3115  1.3115  0.4103  0.4103  0.8245  0.8245  0.5193  0.5737  0.8243
  0.8243  0.7514  0.8374  1.2174  1.2174  1.2274  1.0349

  free energy =  -0.666038036583E+02  energy without entropy=  -0.666154588539E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1651: real time    0.1651
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5887: real time    0.5887
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7558: real time    0.7558

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5265611E-07  (-0.2261910E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6163054 magnetization 

  free energy =  -0.666038037109E+02  energy without entropy=  -0.666154588921E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1702: real time    0.1703
    STRESS:  cpu time    0.4380: real time    0.4380
    FORCOR:  cpu time    0.1681: real time    0.1681
    FORHAR:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0268: real time    0.0268
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52894

 E6    (eV) :    -0.3643
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4758.99650  4782.79906 -5631.82368   134.68876    -0.53869     0.53008
  Hartree  4722.12966  4735.52522 -4574.79475    67.45358    -0.25037     0.23856
  E(xc)    -113.51552  -113.59704  -117.71053     0.50148    -0.00135     0.00128
  Local   -9829.05344 -9864.32680  9809.22321  -193.96745     0.76601    -0.73823
  n-local   -17.84271   -19.10007   -20.02880     1.20549     0.00053    -0.00157
  augment    -2.25085    -2.25163    -2.17520    -0.04362     0.00004    -0.00011
  Kinetic   439.28427   447.25381   527.80688   -15.37266     0.02343    -0.02981
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26350    -0.21392    -0.00134     0.04951    -0.00031     0.00020
  -------------------------------------------------------------------------------------
  Total     -33.13323   -24.52903    -0.12186    -5.48491    -0.00072     0.00042
  in kB     -94.73619   -70.13465    -0.34843   -15.68274    -0.00205     0.00119
  external pressure =      -55.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -55.07 kB
  Total+kin.   -94.726     -70.128      -0.348     -15.684      -0.003      -0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13274572 eV

  energy  without entropy=      -67.14440090  energy(sigma->0) =      -67.13565952
  enthalpy is  TOTEN    =       -67.13271075 eV   P V=        0.00003497

 d Force =-0.6980883E-04[-0.159E-03, 0.191E-04]  d Energy =-0.7347838E-04 0.367E-05
 d Force = 0.2595269E+00[ 0.259E+00, 0.260E+00]  d Ewald  = 0.2595267E+00 0.181E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1676: real time    0.1676


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.132711  see above
  kinetic energy EKIN   =         0.003020
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.92 K)
  nose potential ES     =         4.003344
  nose kinetic   EPS    =         1.349021
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777326 eV

  maximum distance moved by ions :      0.26E-03

    WAVPRE:  cpu time    0.0454: real time    0.0455
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0436: real time    0.0437
     LOOP+:  cpu time    4.7686: real time    4.7692


--------------------------------------- Iteration    435(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1687: real time    0.1688
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6227: real time    0.6227
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8549: real time    0.8550

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.7774867E-04  (-0.1042300E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6162153 magnetization 

  free energy =  -0.666037259096E+02  energy without entropy=  -0.666154273077E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1607
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6977: real time    0.6978
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0575: real time    0.0577
    MIXING:  cpu time    0.0290: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    0.9470: real time    0.9476

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.6920957E-05  (-0.1781883E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6161860 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4777
  3.8507  3.0824  2.6462  2.0490  2.0490  2.5207  2.4763  2.4763  2.2389  2.2389
  2.3329  2.3329  2.2148  2.1767  2.0114  2.0114  0.1731  0.7682  0.7682  1.7228
  1.4099  1.4099  1.2269  1.2269  0.2007  0.2007  0.8836  0.8836  0.2497  0.4017
  1.1408  0.7725  0.7725  0.5907  0.6863  0.6863  0.8184  0.9480  0.9793

  free energy =  -0.666037328306E+02  energy without entropy=  -0.666154396866E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1946: real time    0.1954
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.8788: real time    0.8799
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0571: real time    0.0571
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    1.1615: real time    1.1635

 eigenvalue-minimisations  :   246
 total energy-change (2. order) :-0.9508421E-06  (-0.1017878E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6161863 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4780
  3.4758  3.3344  0.0999  0.7089  0.7089  0.0671  0.3945  0.3945  0.3509  0.8889
  0.8889  0.5834  0.6902  0.6902  0.8133  0.8133  0.8525  1.1311  1.1311  1.0836
  1.6595  1.6595  2.5935  2.5935  2.0096  2.0096  2.4930  2.2188  2.2188  2.1085
  2.1085  2.3299  2.2353  2.2353  2.1531

  free energy =  -0.666037337814E+02  energy without entropy=  -0.666154408507E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1625: real time    0.1625
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5462: real time    0.5463
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7107: real time    0.7108

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.9416681E-06  (-0.2257678E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6161863 magnetization 

  free energy =  -0.666037347231E+02  energy without entropy=  -0.666154420656E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0553: real time    0.0553
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1635: real time    0.1635
    STRESS:  cpu time    0.4393: real time    0.4393
    FORCOR:  cpu time    0.1707: real time    0.1707
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0240: real time    0.0240
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52906

 E6    (eV) :    -0.3644
 E8    (eV) :    -0.1647
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4758.78376  4782.78791 -5631.82303   134.89205    -0.57873     0.55520
  Hartree  4722.05584  4735.44794 -4574.85449    67.42803    -0.26935     0.24888
  E(xc)    -113.51153  -113.59221  -117.70606     0.50237    -0.00145     0.00135
  Local   -9828.78749 -9864.23317  9809.29295  -194.10003     0.82350    -0.77225
  n-local   -17.83576   -19.08942   -20.02420     1.20434     0.00051    -0.00176
  augment    -2.25022    -2.25112    -2.17466    -0.04381     0.00004    -0.00012
  Kinetic   439.28764   447.17975   527.78715   -15.41059     0.02534    -0.03110
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26425    -0.21639    -0.00134     0.04882    -0.00033     0.00022
  -------------------------------------------------------------------------------------
  Total     -33.13966   -24.58434    -0.12133    -5.47883    -0.00048     0.00042
  in kB     -94.75460   -70.29279    -0.34692   -15.66534    -0.00136     0.00121
  external pressure =      -55.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -55.13 kB
  Total+kin.   -94.745     -70.286      -0.346     -15.667      -0.002      -0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13279904 eV

  energy  without entropy=      -67.14450638  energy(sigma->0) =      -67.13572588
  enthalpy is  TOTEN    =       -67.13276407 eV   P V=        0.00003497

 d Force = 0.5610413E-04[-0.416E-04, 0.154E-03]  d Energy = 0.5331962E-04 0.278E-05
 d Force = 0.2232334E+00[ 0.223E+00, 0.223E+00]  d Ewald  = 0.2232334E+00 0.303E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1603


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.132764  see above
  kinetic energy EKIN   =         0.002968
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.87 K)
  nose potential ES     =         4.014172
  nose kinetic   EPS    =         1.338298
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777326 eV

  maximum distance moved by ions :      0.25E-03

    WAVPRE:  cpu time    0.0352: real time    0.0352
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    4.8223: real time    4.8251


--------------------------------------- Iteration    436(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1688: real time    0.1688
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6593: real time    0.6595
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8921: real time    0.8923

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.7466228E-05  (-0.1042456E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6161146 magnetization 

  free energy =  -0.666037412476E+02  energy without entropy=  -0.666154722539E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1618
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7110: real time    0.7110
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    0.9550: real time    0.9550

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.7455927E-05  (-0.1834413E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6160889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4945
  3.9487  3.1147  0.6817  0.6817  2.6439  2.5149  2.5149  2.4240  2.2002  2.2002
  2.2945  2.2945  2.2433  2.2433  2.1702  2.0259  2.0259  1.8318  1.5847  1.5847
  0.1286  0.1286  0.6692  0.6692  0.3556  1.0445  1.0445  0.8189  0.8189  1.1571
  0.9280  0.9280  1.0388  0.5473  0.5473  0.6027  0.6469

  free energy =  -0.666037487035E+02  energy without entropy=  -0.666154862776E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1610
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8231: real time    0.8231
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0688: real time    1.0688

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.7337071E-06  (-0.1025891E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6160898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4947
  3.9452  3.1114  0.7962  0.7962  2.6757  2.5533  2.4944  2.3505  2.3505  2.4025
  2.1438  2.1438  2.2111  2.2111  2.1337  2.1337  2.1559  0.8367  0.8367  1.7535
  1.5593  1.5593  1.0953  1.0953  0.1548  0.1548  0.5980  0.5980  0.3464  1.1494
  0.9039  0.9039  1.0270  1.0020  0.6299  0.6299  0.6115  0.7437

  free energy =  -0.666037494373E+02  energy without entropy=  -0.666154876064E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1635: real time    0.1635
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5081: real time    0.5081
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6736: real time    0.6736

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.5129559E-06  (-0.4352564E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6160898 magnetization 

  free energy =  -0.666037499502E+02  energy without entropy=  -0.666154886328E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0547: real time    0.0547
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1623: real time    0.1623
    STRESS:  cpu time    0.4442: real time    0.4443
    FORCOR:  cpu time    0.1736: real time    0.1736
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0279: real time    0.0279
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52918

 E6    (eV) :    -0.3645
 E8    (eV) :    -0.1647
 % E8        : 31.13
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4758.63214  4782.75737 -5631.82247   135.06504    -0.61421     0.57710
  Hartree  4721.99583  4735.38685 -4574.90368    67.40437    -0.28628     0.25793
  E(xc)    -113.50818  -113.58843  -117.70245     0.50310    -0.00154     0.00142
  Local   -9828.58745 -9864.14084  9809.34970  -194.20956     0.87462    -0.80207
  n-local   -17.83031   -19.08027   -20.02064     1.20305     0.00048    -0.00193
  augment    -2.24972    -2.25073    -2.17422    -0.04399     0.00004    -0.00012
  Kinetic   439.28865   447.12158   527.77204   -15.44044     0.02710    -0.03213
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26487    -0.21873    -0.00134     0.04823    -0.00035     0.00023
  -------------------------------------------------------------------------------------
  Total     -33.14155   -24.63084    -0.12071    -5.47019    -0.00014     0.00042
  in kB     -94.75998   -70.42573    -0.34513   -15.64064    -0.00040     0.00119
  external pressure =      -55.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -55.17 kB
  Total+kin.   -94.750     -70.419      -0.345     -15.644      -0.001      -0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13292814 eV

  energy  without entropy=      -67.14466682  energy(sigma->0) =      -67.13586281
  enthalpy is  TOTEN    =       -67.13289316 eV   P V=        0.00003497

 d Force = 0.1335532E-03[ 0.255E-04, 0.242E-03]  d Energy = 0.1290953E-03 0.446E-05
 d Force = 0.1816011E+00[ 0.181E+00, 0.182E+00]  d Ewald  = 0.1816009E+00 0.253E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1608


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.132893  see above
  kinetic energy EKIN   =         0.002994
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.90 K)
  nose potential ES     =         4.024957
  nose kinetic   EPS    =         1.327617
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777324 eV

  maximum distance moved by ions :      0.27E-03

    WAVPRE:  cpu time    0.0356: real time    0.0356
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    4.7486: real time    4.7489


--------------------------------------- Iteration    437(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1609: real time    0.1609
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.6815: real time    0.6821
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0567: real time    0.0567
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.9075: real time    0.9081

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.5071597E-04  (-0.1067887E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6160370 magnetization 

  free energy =  -0.666038001532E+02  energy without entropy=  -0.666155404536E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1667: real time    0.1667
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.7205: real time    0.7205
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.9717: real time    0.9717

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.9246037E-05  (-0.1915567E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6160183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4206
  0.8541  0.8541  0.1885  0.1885  2.7481  2.7481  2.6240  2.6240  2.1560  2.1560
  2.3739  2.3739  2.2981  2.2981  2.2310  2.2310  2.0711  1.4728  1.4728  1.6045
  1.1932  1.1932  0.9046  0.9046  0.3488  0.6040  0.6040  1.0759  1.0759  0.6475
  0.6475  0.6716  0.6716  0.8045  0.8045

  free energy =  -0.666038093993E+02  energy without entropy=  -0.666155569448E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1603
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7524: real time    0.7526
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    0.9949: real time    0.9951

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.3400804E-05  (-0.1192246E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6160195 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4247
  0.0909  0.9190  0.9190  2.7508  2.7508  2.6124  2.6124  2.4004  2.4004  2.1575
  2.1575  2.2912  2.2912  2.3040  2.1859  2.1859  1.3704  1.3704  1.5874  1.5874
  1.6503  0.0654  0.9747  0.9747  0.3222  0.6374  0.6374  0.5957  0.5957  0.6638
  0.6638  0.6235  1.0750  1.0750  0.8565  0.9348

  free energy =  -0.666038128001E+02  energy without entropy=  -0.666155613601E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1627: real time    0.1627
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5484: real time    0.5484
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7131: real time    0.7131

 eigenvalue-minimisations  :   142
 total energy-change (2. order) : 0.4913618E-06  (-0.2910976E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6160195 magnetization 

  free energy =  -0.666038123087E+02  energy without entropy=  -0.666155607462E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0548: real time    0.0548
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1637: real time    0.1637
    STRESS:  cpu time    0.4381: real time    0.4381
    FORCOR:  cpu time    0.1811: real time    0.1812
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0260: real time    0.0260
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52928

 E6    (eV) :    -0.3645
 E8    (eV) :    -0.1647
 % E8        : 31.13
    FORVDW:  cpu time    0.0055: real time    0.0055

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4758.54560  4782.70802 -5631.82203   135.19925    -0.64499     0.59576
  Hartree  4721.95359  4735.34191 -4574.94178    67.38213    -0.30110     0.26576
  E(xc)    -113.50554  -113.58576  -117.69979     0.50364    -0.00162     0.00147
  Local   -9828.46193 -9864.04980  9809.39286  -194.28865     0.91915    -0.82777
  n-local   -17.82635   -19.07272   -20.01811     1.20168     0.00046    -0.00208
  augment    -2.24937    -2.25045    -2.17388    -0.04414     0.00005    -0.00012
  Kinetic   439.28717   447.08034   527.76193   -15.46111     0.02865    -0.03287
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26533    -0.22085    -0.00134     0.04777    -0.00037     0.00025
  -------------------------------------------------------------------------------------
  Total     -33.13981   -24.66695    -0.11979    -5.45942     0.00023     0.00040
  in kB     -94.75501   -70.52899    -0.34251   -15.60984     0.00066     0.00114
  external pressure =      -55.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -55.20 kB
  Total+kin.   -94.746     -70.521      -0.342     -15.613       0.001      -0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13309155 eV

  energy  without entropy=      -67.14483999  energy(sigma->0) =      -67.13602866
  enthalpy is  TOTEN    =       -67.13305658 eV   P V=        0.00003497

 d Force = 0.1642578E-03[ 0.479E-04, 0.281E-03]  d Energy = 0.1634175E-03 0.840E-06
 d Force = 0.1354558E+00[ 0.135E+00, 0.136E+00]  d Ewald  = 0.1354555E+00 0.269E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1640: real time    0.1640


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.133057  see above
  kinetic energy EKIN   =         0.003051
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.95 K)
  nose potential ES     =         4.035699
  nose kinetic   EPS    =         1.316981
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777325 eV

  maximum distance moved by ions :      0.29E-03

    WAVPRE:  cpu time    0.0360: real time    0.0360
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    4.7509: real time    4.7519


--------------------------------------- Iteration    438(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1613: real time    0.1613
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6385: real time    0.6385
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8677: real time    0.8680

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.6118210E-04  (-0.1103578E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159848 magnetization 

  free energy =  -0.666038739822E+02  energy without entropy=  -0.666156011924E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1644: real time    0.1644
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7644: real time    0.7647
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    1.0140: real time    1.0143

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.9093141E-05  (-0.2035443E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4233
  0.1894  2.7742  2.7742  2.6403  2.6403  2.5229  2.3555  2.3555  2.3684  2.1671
  2.1671  2.2359  2.2359  2.2270  1.9839  1.5134  1.5134  0.8704  0.8704  1.0274
  1.0274  1.3628  1.3628  1.5128  0.1429  0.4742  0.4742  0.3515  0.7916  0.7916
  0.5219  0.5219  0.8925  0.8925  1.0473  1.0473  0.7192  0.7192

  free energy =  -0.666038830753E+02  energy without entropy=  -0.666156176606E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7586: real time    0.7587
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0318: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time    1.0067: real time    1.0068

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.3436708E-06  (-0.1235544E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4217
  2.8081  2.8081  2.6303  2.6303  2.5233  2.5233  2.3826  2.3826  2.1789  2.1789
  2.2372  2.2372  2.2497  0.1735  1.9125  1.7442  1.5064  1.5064  0.8078  0.8078
  1.0205  1.0205  0.1432  1.1098  1.1098  1.2622  1.2622  0.5214  0.5214  0.7839
  0.7839  1.0593  1.0593  0.3517  0.5097  0.5097  0.7613  0.7613  0.6671

  free energy =  -0.666038834190E+02  energy without entropy=  -0.666156196356E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1639: real time    0.1639
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5057: real time    0.5058
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.6718: real time    0.6718

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.1541616E-06  (-0.3060495E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159747 magnetization 

  free energy =  -0.666038835731E+02  energy without entropy=  -0.666156199470E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.0136: real time    0.0136
    FORNL :  cpu time    0.1700: real time    0.1700
    STRESS:  cpu time    0.4422: real time    0.4422
    FORCOR:  cpu time    0.1683: real time    0.1683
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0274: real time    0.0274
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52936

 E6    (eV) :    -0.3646
 E8    (eV) :    -0.1648
 % E8        : 31.13
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4758.52619  4782.64127 -5631.82172   135.28711    -0.67101     0.61119
  Hartree  4721.93118  4735.31237 -4574.96691    67.36371    -0.31356     0.27226
  E(xc)    -113.50365  -113.58425  -117.69813     0.50394    -0.00169     0.00152
  Local   -9828.41531 -9863.96039  9809.42030  -194.33458     0.95671    -0.84914
  n-local   -17.82400   -19.06712   -20.01666     1.20032     0.00045    -0.00222
  augment    -2.24918    -2.25029    -2.17367    -0.04427     0.00005    -0.00012
  Kinetic   439.28401   447.05736   527.75687   -15.47252     0.02997    -0.03330
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26561    -0.22269    -0.00134     0.04745    -0.00038     0.00026
  -------------------------------------------------------------------------------------
  Total     -33.13402   -24.69140    -0.11891    -5.44884     0.00053     0.00045
  in kB     -94.73845   -70.59889    -0.34001   -15.57959     0.00151     0.00129
  external pressure =      -55.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -55.22 kB
  Total+kin.   -94.729     -70.591      -0.340     -15.583       0.002      -0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13324708 eV

  energy  without entropy=      -67.14498345  energy(sigma->0) =      -67.13618117
  enthalpy is  TOTEN    =       -67.13321211 eV   P V=        0.00003497

 d Force = 0.1602247E-03[ 0.393E-04, 0.281E-03]  d Energy = 0.1555282E-03 0.470E-05
 d Force = 0.8584692E-01[ 0.855E-01, 0.861E-01]  d Ewald  = 0.8584666E-01 0.261E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1862: real time    0.1862


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.133212  see above
  kinetic energy EKIN   =         0.003104
  kin. lattice  EKIN_LAT=         0.000000  (temperature    3.00 K)
  nose potential ES     =         4.046398
  nose kinetic   EPS    =         1.306390
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777321 eV

  maximum distance moved by ions :      0.30E-03

    WAVPRE:  cpu time    0.0348: real time    0.0348
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0359: real time    0.0359
     LOOP+:  cpu time    4.7492: real time    4.7498


--------------------------------------- Iteration    439(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6353: real time    0.6354
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0561: real time    0.0561
    MIXING:  cpu time    0.0081: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    0.8603: real time    0.8603

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.5767555E-04  (-0.1137524E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159615 magnetization 

  free energy =  -0.666039410945E+02  energy without entropy=  -0.666156342193E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1622: real time    0.1622
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7008: real time    0.7008
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0522: real time    0.0522
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    0.9424: real time    0.9425

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.6207709E-05  (-0.2130791E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4239
  2.0192  2.0192  0.1300  2.7486  2.0593  2.0593  2.5105  2.5105  2.4997  2.3233
  2.3233  2.2689  2.2689  2.3130  2.1949  1.8023  1.7101  1.7101  0.8749  0.8749
  0.1765  1.1975  1.1975  0.9693  0.9693  0.5608  0.5608  0.4157  0.4157  0.9821
  0.9821  0.5326  0.8408  0.8408  0.6999  0.6999

  free energy =  -0.666039473022E+02  energy without entropy=  -0.666156486707E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7683: real time    0.7685
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0296: real time    0.0296
    --------------------------------------------
      LOOP:  cpu time    1.0106: real time    1.0108

 eigenvalue-minimisations  :   238
 total energy-change (2. order) : 0.2944016E-06  (-0.1327774E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4292
  2.1938  2.1938  2.7496  2.4990  2.4990  2.4275  2.3915  2.3097  2.3097  2.2510
  2.2510  2.0330  2.0330  2.2020  1.9325  1.6895  1.6895  0.0940  1.2554  1.2554
  0.9178  0.9178  1.0228  1.0228  1.1118  1.1118  0.2818  0.7539  0.7539  0.3654
  0.4885  0.4885  0.9486  0.6368  0.6368  0.5453  0.6168

  free energy =  -0.666039470078E+02  energy without entropy=  -0.666156492667E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2076: real time    0.2078
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5268: real time    0.5269
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0283: real time    0.0283
    --------------------------------------------
      LOOP:  cpu time    0.8215: real time    0.8217

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2521775E-05  (-0.3511060E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4555
  2.4378  2.4378  2.7785  2.7172  1.8474  1.8474  2.4871  2.4871  2.4341  2.4341
  2.4041  2.2353  2.2353  2.1507  2.1507  1.8935  1.8935  0.0954  1.1713  1.1713
  0.8506  0.8506  0.2062  1.2990  1.2990  0.3673  0.5178  0.5178  0.9305  0.9305
  1.1687  1.0084  1.0084  0.6798  0.6798  0.5363  0.4924  0.6585

  free energy =  -0.666039495296E+02  energy without entropy=  -0.666156515520E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1638: real time    0.1638
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.5727: real time    0.5729
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0286: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time    0.8220: real time    0.8222

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.8897620E-05  (-0.2239687E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4684
  2.4745  2.4745  2.8163  2.8163  0.1150  2.4912  2.4718  2.4718  2.4295  2.4295
  2.2559  2.2559  2.1236  2.1236  2.0591  2.0591  1.6800  1.6800  1.6635  1.3006
  1.3006  0.8703  0.8703  1.3912  0.2861  0.5083  0.5083  0.3873  0.5026  0.5026
  0.6883  0.6883  0.6615  0.9104  0.9104  1.0634  1.0634  1.0035  0.9577

  free energy =  -0.666039584272E+02  energy without entropy=  -0.666156601438E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5316: real time    0.5317
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    0.7751: real time    0.7752

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.9380218E-05  (-0.6556229E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4572
  2.9381  2.2396  2.2396  2.6074  2.6029  2.6029  2.2316  2.2316  2.3740  2.2609
  2.2609  1.7631  1.7631  2.0769  1.9757  1.8990  0.0047  1.4346  1.4346  1.3047
  1.3047  0.4933  0.4933  0.3431  0.3431  0.7504  0.7504  1.0777  0.4931  0.5506
  0.9167  0.9167  0.8007  0.8007  0.7205

  free energy =  -0.666039678075E+02  energy without entropy=  -0.666156702730E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1600: real time    0.1600
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.4973: real time    0.4973
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0547
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.7387: real time    0.7388

 eigenvalue-minimisations  :   124
 total energy-change (2. order) : 0.3374727E-05  (-0.4970537E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4702
  0.0960  2.1364  2.1364  2.7514  2.5051  2.5051  2.6278  2.4937  2.4937  2.3350
  2.3350  2.2181  2.2181  2.0799  2.0799  1.9753  1.5310  1.5310  0.4910  0.4910
  0.3550  0.3550  0.8066  0.8066  1.4122  1.4122  1.2670  1.2670  0.8354  0.8354
  1.0788  0.5349  0.8143  0.8143  0.6187  0.6842

  free energy =  -0.666039644327E+02  energy without entropy=  -0.666156649289E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.4818: real time    0.4819
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0302: real time    0.0302
    --------------------------------------------
      LOOP:  cpu time    0.7292: real time    0.7293

 eigenvalue-minimisations  :   118
 total energy-change (2. order) :-0.4025153E-05  (-0.1526965E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159604 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5072
  3.6964  2.1287  2.1287  2.7615  2.6319  2.5484  2.5484  2.3419  2.3419  2.3444
  2.2112  2.2112  2.1857  2.0888  1.7939  1.7939  0.0754  1.8608  1.5078  1.5078
  1.2560  1.2560  0.5102  0.5102  0.3651  0.3651  0.7550  0.7550  0.8563  0.8563
  1.0381  1.0381  0.5807  0.8344  0.7144  0.7144  0.6529

  free energy =  -0.666039684579E+02  energy without entropy=  -0.666156693133E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1685: real time    0.1685
    SETDIJ:  cpu time    0.0037: real time    0.0037
     EDDAV:  cpu time    0.5198: real time    0.5199
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6922: real time    0.6923

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.5184702E-06  (-0.8753376E-08)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159604 magnetization 

  free energy =  -0.666039689763E+02  energy without entropy=  -0.666156699649E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0547: real time    0.0547
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1629: real time    0.1629
    STRESS:  cpu time    0.4437: real time    0.4437
    FORCOR:  cpu time    0.1703: real time    0.1703
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0275: real time    0.0275
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52943

 E6    (eV) :    -0.3646
 E8    (eV) :    -0.1648
 % E8        : 31.13
    FORVDW:  cpu time    0.0055: real time    0.0055

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4758.57412  4782.55908 -5631.82154   135.32247    -0.69225     0.62336
  Hartree  4721.92756  4735.30200 -4574.97850    67.34991    -0.32376     0.27753
  E(xc)    -113.50244  -113.58384  -117.69743     0.50402    -0.00175     0.00156
  Local   -9828.44619 -9863.87901  9809.43245  -194.34343     0.98739    -0.86636
  n-local   -17.82375   -19.06368   -20.01654     1.19904     0.00045    -0.00233
  augment    -2.24913    -2.25027    -2.17357    -0.04435     0.00005    -0.00012
  Kinetic   439.28092   447.05216   527.75765   -15.47404     0.03106    -0.03343
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26570    -0.22416    -0.00134     0.04728    -0.00039     0.00027
  -------------------------------------------------------------------------------------
  Total     -33.12226   -24.70537    -0.11647    -5.43911     0.00081     0.00047
  in kB     -94.70482   -70.63885    -0.33301   -15.55177     0.00231     0.00136
  external pressure =      -55.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -55.22 kB
  Total+kin.   -94.696     -70.630      -0.333     -15.555       0.003       0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13339653 eV

  energy  without entropy=      -67.14509752  energy(sigma->0) =      -67.13632178
  enthalpy is  TOTEN    =       -67.13336156 eV   P V=        0.00003497

 d Force = 0.1399781E-03[ 0.209E-04, 0.259E-03]  d Energy = 0.1494512E-03-0.947E-05
 d Force = 0.3407473E-01[ 0.337E-01, 0.344E-01]  d Ewald  = 0.3407450E-01 0.231E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1604


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.133362  see above
  kinetic energy EKIN   =         0.003136
  kin. lattice  EKIN_LAT=         0.000000  (temperature    3.03 K)
  nose potential ES     =         4.057053
  nose kinetic   EPS    =         1.295843
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777330 eV

  maximum distance moved by ions :      0.30E-03

    WAVPRE:  cpu time    0.0355: real time    0.0355
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0371: real time    0.0371
     LOOP+:  cpu time    8.5464: real time    8.5475


--------------------------------------- Iteration    440(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1629: real time    0.1630
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6620: real time    0.6622
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0552
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8884: real time    0.8887

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.6815630E-04  (-0.1162007E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159671 magnetization 

  free energy =  -0.666040366142E+02  energy without entropy=  -0.666156741297E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1604
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6837: real time    0.6839
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0339: real time    0.0339
    --------------------------------------------
      LOOP:  cpu time    0.9353: real time    0.9355

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.9230251E-05  (-0.2147111E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5002
  4.1974  2.1640  2.1640  2.7388  2.5849  2.5849  2.3214  2.3214  2.4411  2.4411
  2.2057  2.2057  2.1090  2.1090  2.1459  1.7975  1.7975  0.0793  1.5070  1.5070
  0.5259  0.5259  1.0650  1.0650  1.2580  1.2580  0.3630  0.3630  0.8303  0.8303
  0.6199  0.6199  0.8772  0.8772  0.6836  0.6836  0.6659  1.0629  0.9086

  free energy =  -0.666040458444E+02  energy without entropy=  -0.666156916429E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1626: real time    0.1626
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8085: real time    0.8086
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.0553: real time    1.0553

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1116058E-05  (-0.1372698E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5021
  3.7361  2.1167  2.1167  2.6107  2.5910  2.4425  2.4425  2.2503  2.2503  2.4277
  2.4277  2.2865  2.1485  1.9531  1.8249  0.2522  0.2522  0.1333  1.5582  1.5582
  0.4420  0.4420  0.7891  0.7891  1.2294  1.2294  1.0492  1.0492  0.8115  0.8115
  0.6147  1.1164  1.1164  0.8523  0.8523

  free energy =  -0.666040469605E+02  energy without entropy=  -0.666156925317E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1604
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.4671: real time    0.4672
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.7095: real time    0.7096

 eigenvalue-minimisations  :   112
 total energy-change (2. order) : 0.1530980E-05  (-0.6462437E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5337
  3.8102  0.3883  0.3883  2.0948  2.0948  1.4795  1.4795  2.6118  2.6004  2.2283
  2.2283  2.3851  2.3851  2.4792  2.4216  2.3637  2.2204  2.0404  2.0404  0.2190
  0.4068  0.4068  0.7492  0.7492  1.6577  1.5136  1.5136  1.1004  1.1004  0.6145
  0.8098  0.8098  0.9556  0.9556  1.0590  0.8527

  free energy =  -0.666040454295E+02  energy without entropy=  -0.666156902504E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1660: real time    0.1660
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5781: real time    0.5782
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    0.8273: real time    0.8274

 eigenvalue-minimisations  :   156
 total energy-change (2. order) : 0.4488082E-05  (-0.2782296E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5574
  4.0230  2.0799  2.0799  2.6718  2.2136  2.2136  2.2715  2.2715  2.5376  2.5107
  2.4701  2.4312  2.3021  2.3021  1.7703  1.7703  0.0478  2.1099  0.3154  0.3154
  1.6104  1.6104  1.4166  1.4166  0.5267  0.5267  1.0945  1.0945  0.7682  0.7682
  0.5990  0.8079  0.8079  1.0019  1.0019  1.0217  0.8448

  free energy =  -0.666040409414E+02  energy without entropy=  -0.666156842933E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1617: real time    0.1617
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5429: real time    0.5430
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7066: real time    0.7066

 eigenvalue-minimisations  :   142
 total energy-change (2. order) : 0.3689897E-06  (-0.3650798E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159601 magnetization 

  free energy =  -0.666040405724E+02  energy without entropy=  -0.666156837990E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0557: real time    0.0557
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1625: real time    0.1625
    STRESS:  cpu time    0.4421: real time    0.4422
    FORCOR:  cpu time    0.1709: real time    0.1709
    FORHAR:  cpu time    0.0434: real time    0.0434
    MIXING:  cpu time    0.0278: real time    0.0278
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52947

 E6    (eV) :    -0.3647
 E8    (eV) :    -0.1648
 % E8        : 31.13
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4758.68771  4782.46398 -5631.82149   135.30122    -0.70872     0.63227
  Hartree  4721.94012  4735.29267 -4574.97186    67.33612    -0.33137     0.28131
  E(xc)    -113.50327  -113.58565  -117.69875     0.50394    -0.00179     0.00159
  Local   -9828.55411 -9863.78622  9809.41994  -194.30373     1.01076    -0.87902
  n-local   -17.82387   -19.06157   -20.01601     1.19763     0.00047    -0.00243
  augment    -2.24928    -2.25036    -2.17363    -0.04437     0.00005    -0.00012
  Kinetic   439.27095   447.06184   527.75571   -15.46399     0.03185    -0.03323
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26557    -0.22522    -0.00134     0.04726    -0.00039     0.00029
  -------------------------------------------------------------------------------------
  Total     -33.11497   -24.70817    -0.12508    -5.42591     0.00086     0.00065
  in kB     -94.68399   -70.64684    -0.35763   -15.51403     0.00245     0.00186
  external pressure =      -55.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -55.22 kB
  Total+kin.   -94.676     -70.638      -0.357     -15.516       0.004       0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13350934 eV

  energy  without entropy=      -67.14515256  energy(sigma->0) =      -67.13642014
  enthalpy is  TOTEN    =       -67.13347436 eV   P V=        0.00003497

 d Force = 0.1209706E-03[ 0.435E-05, 0.238E-03]  d Energy = 0.1128042E-03 0.817E-05
 d Force =-0.1854184E-01[-0.189E-01,-0.182E-01]  d Ewald  =-0.1854184E-01-0.185E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1618


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.133474  see above
  kinetic energy EKIN   =         0.003150
  kin. lattice  EKIN_LAT=         0.000000  (temperature    3.05 K)
  nose potential ES     =         4.067665
  nose kinetic   EPS    =         1.285339
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777320 eV

  maximum distance moved by ions :      0.29E-03


 mean value of Nose-termostat <S>:     6.496 mean value of <T> :     3.121
 mean temperature <T/S>/<1/S>  :     3.123

    WAVPRE:  cpu time    0.0358: real time    0.0358
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0385: real time    0.0385
     LOOP+:  cpu time    6.2808: real time    6.2817


--------------------------------------- Iteration    441(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1635: real time    0.1635
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6644: real time    0.6644
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0549
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.8914: real time    0.8916

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.8892843E-04  (-0.1182794E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159839 magnetization 

  free energy =  -0.666041298699E+02  energy without entropy=  -0.666156901391E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1625: real time    0.1625
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6799: real time    0.6799
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0439: real time    0.0439
    --------------------------------------------
      LOOP:  cpu time    0.9423: real time    0.9423

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.6290245E-05  (-0.2186089E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159960 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5346
  4.3469  2.3595  2.3595  1.7649  1.7649  2.6239  2.5530  2.3768  2.3768  2.4614
  2.4504  2.3664  2.1284  2.1284  2.1997  2.0679  2.0679  2.0692  0.2216  0.2737
  0.2737  0.4804  0.4804  1.4158  1.4158  1.4201  1.0145  1.0145  1.0738  1.0738
  0.8723  0.8723  0.6215  0.6215  0.7342  0.7342  0.8809  0.8809  1.0065

  free energy =  -0.666041361601E+02  energy without entropy=  -0.666157034325E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1703: real time    0.1703
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.7779: real time    0.7785
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.0311: real time    1.0317

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.8964498E-06  (-0.1488065E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5665
  4.4045  2.3647  2.3647  2.6602  2.6602  2.6160  2.6160  0.0988  2.4784  2.3983
  2.3780  2.2059  2.2059  2.0377  1.8406  1.8406  0.9531  0.9531  0.4396  0.4396
  0.3874  0.3874  0.5238  0.9865  0.9865  0.7378  0.7378  0.8567  1.2719  1.2719
  1.2794  1.2794  1.1394  1.5675  1.4591

  free energy =  -0.666041370566E+02  energy without entropy=  -0.666157042720E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611
    SETDIJ:  cpu time    0.0036: real time    0.0036
     EDDAV:  cpu time    0.5392: real time    0.5393
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0254: real time    0.0254
    --------------------------------------------
      LOOP:  cpu time    0.7837: real time    0.7838

 eigenvalue-minimisations  :   142
 total energy-change (2. order) : 0.8276036E-05  (-0.1317614E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5637
  4.3986  2.4537  2.4537  2.7099  2.6248  2.6248  2.5253  2.4697  2.3973  2.3973
  2.3941  2.2105  2.0361  2.0361  0.0744  0.1578  1.0808  1.0808  0.8471  0.8471
  0.4354  0.4354  0.4697  0.6417  0.6417  1.6617  1.6617  1.4892  1.2489  1.2489
  1.3271  1.3271  0.7286  0.8560  1.1263  1.1729

  free energy =  -0.666041287805E+02  energy without entropy=  -0.666156955789E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1582: real time    0.1582
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5867: real time    0.5869
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0270: real time    0.0270
    --------------------------------------------
      LOOP:  cpu time    0.8281: real time    0.8283

 eigenvalue-minimisations  :   158
 total energy-change (2. order) :-0.9331914E-05  (-0.2462777E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159920 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5735
  4.4549  0.0624  2.4277  2.4277  2.7024  2.5997  2.5997  2.4417  2.4417  2.5304
  2.4676  2.3883  2.2196  1.9866  1.9866  1.9653  1.6828  1.6828  1.4868  1.4868
  0.2290  1.0863  1.0863  0.4193  0.4193  0.4722  0.6156  0.6156  0.9303  0.9303
  1.0971  1.0971  1.2689  1.2689  1.1053  0.7267  0.8103

  free energy =  -0.666041381124E+02  energy without entropy=  -0.666157076794E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1635: real time    0.1635
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5176: real time    0.5176
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.7658: real time    0.7658

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.1420852E-04  (-0.1233989E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5896
  4.5615  0.0524  2.6367  2.6367  2.4239  2.4239  2.5845  2.5845  2.5757  2.5285
  2.4212  2.3931  2.1129  2.1129  2.1914  0.1835  1.1022  1.1022  2.0077  1.4909
  1.4909  0.4432  0.4432  0.4716  0.6936  0.6936  0.9112  0.9112  0.7371  0.7371
  1.0590  1.0590  1.1073  1.2795  1.2795  1.8025  1.6565  1.5043

  free energy =  -0.666041523209E+02  energy without entropy=  -0.666157208291E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1630: real time    0.1630
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5213: real time    0.5213
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0294: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time    0.7710: real time    0.7710

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1619088E-04  (-0.7692760E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6021
  4.5553  0.0580  0.2439  1.1720  1.1720  0.4248  0.4248  0.4686  0.7244  0.7244
  0.9388  0.9388  0.7383  0.8204  0.8204  1.0686  1.0686  1.5185  1.5185  1.2820
  1.2820  1.2265  1.4078  1.7674  2.7926  2.4917  2.4917  2.7239  2.1200  2.1200
  2.5889  2.5670  2.3668  2.3668  2.0820  2.1796  2.4502  2.3875  2.3875

  free energy =  -0.666041685118E+02  energy without entropy=  -0.666157367916E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1726: real time    0.1726
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5548: real time    0.5550
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0283: real time    0.0283
    --------------------------------------------
      LOOP:  cpu time    0.8124: real time    0.8126

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.6037695E-05  (-0.5255067E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6615
  4.4127  0.0839  0.5286  0.5286  0.4685  0.4685  0.5831  0.8187  0.8187  1.2021
  1.2021  1.0492  1.0492  0.9861  0.9861  1.5386  1.5386  1.3111  1.3111  2.3245
  2.3245  2.9007  1.6884  1.9363  2.6465  2.3948  2.3948  2.5413  2.5413  2.5128
  2.4246  2.0525  2.1908  2.1908  2.2036

  free energy =  -0.666041745495E+02  energy without entropy=  -0.666157425350E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.4906: real time    0.4906
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6510: real time    0.6510

 eigenvalue-minimisations  :   118
 total energy-change (2. order) : 0.4898598E-06  (-0.3606618E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6159981 magnetization 

  free energy =  -0.666041740597E+02  energy without entropy=  -0.666157425135E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0559: real time    0.0559
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1628: real time    0.1628
    STRESS:  cpu time    0.4496: real time    0.4497
    FORCOR:  cpu time    0.1690: real time    0.1690
    FORHAR:  cpu time    0.0432: real time    0.0432
    MIXING:  cpu time    0.0244: real time    0.0244
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52949

 E6    (eV) :    -0.3647
 E8    (eV) :    -0.1648
 % E8        : 31.13
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4758.86373  4782.35856 -5631.82157   135.22109    -0.72047     0.63789
  Hartree  4721.97271  4735.31132 -4574.95402    67.32626    -0.33670     0.28383
  E(xc)    -113.50401  -113.58778  -117.70019     0.50351    -0.00182     0.00161
  Local   -9828.73484 -9863.71683  9809.39717  -194.22311     1.02728    -0.88744
  n-local   -17.82681   -19.06218   -20.01774     1.19647     0.00051    -0.00250
  augment    -2.24954    -2.25057    -2.17377    -0.04438     0.00005    -0.00012
  Kinetic   439.26551   447.09000   527.76474   -15.44330     0.03242    -0.03279
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26524    -0.22582    -0.00134     0.04741    -0.00039     0.00030
  -------------------------------------------------------------------------------------
  Total     -33.09614   -24.70095    -0.12437    -5.41605     0.00088     0.00079
  in kB     -94.63015   -70.62620    -0.35561   -15.48585     0.00251     0.00225
  external pressure =      -55.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -55.20 kB
  Total+kin.   -94.622     -70.617      -0.355     -15.487       0.004       0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13365928 eV

  energy  without entropy=      -67.14522773  energy(sigma->0) =      -67.13655139
  enthalpy is  TOTEN    =       -67.13362431 eV   P V=        0.00003497

 d Force = 0.1217380E-03[ 0.175E-04, 0.226E-03]  d Energy = 0.1499440E-03-0.282E-04
 d Force =-0.7050769E-01[-0.709E-01,-0.701E-01]  d Ewald  =-0.7050784E-01 0.142E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.133624  see above
  kinetic energy EKIN   =         0.003166
  kin. lattice  EKIN_LAT=         0.000000  (temperature    3.06 K)
  nose potential ES     =         4.078234
  nose kinetic   EPS    =         1.274878
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777346 eV

  maximum distance moved by ions :      0.28E-03

    WAVPRE:  cpu time    0.0364: real time    0.0364
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0376: real time    0.0376
     LOOP+:  cpu time    8.6355: real time    8.6370


--------------------------------------- Iteration    442(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1609: real time    0.1609
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6675: real time    0.6675
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0548
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8915: real time    0.8915

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.1485592E-03  (-0.1208361E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6160397 magnetization 

  free energy =  -0.666043231087E+02  energy without entropy=  -0.666157926203E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1579
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7074: real time    0.7075
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9498: real time    0.9499

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.1400824E-04  (-0.2229969E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6160582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6590
  4.4456  0.1287  0.9989  0.9989  0.4281  0.4281  1.0036  1.0036  0.6120  0.6120
  0.7175  0.7175  1.0266  1.0266  1.0608  1.0608  1.4745  1.4745  1.2379  2.9683
  1.4662  1.6477  2.2445  2.2445  1.8629  1.8629  2.7764  2.2973  2.2973  2.2541
  2.2541  2.2728  2.5553  2.5553  2.4865  2.4865  2.3954

  free energy =  -0.666043371170E+02  energy without entropy=  -0.666158134072E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1547: real time    0.1547
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7461: real time    0.7461
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.9853: real time    0.9853

 eigenvalue-minimisations  :   226
 total energy-change (2. order) : 0.3846981E-07  (-0.1442075E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6160597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6659
  4.4435  0.1643  1.3789  1.3789  0.5116  0.5116  0.8319  0.8319  0.5431  0.5431
  0.6576  0.7695  0.7695  2.9851  1.1774  1.1774  1.0893  1.0893  1.4653  1.4653
  1.2352  1.4047  2.2332  2.2332  1.6457  2.7350  2.0067  2.2068  2.2068  2.0842
  2.3819  2.3819  2.5924  2.3341  2.3341  2.5360  2.4665  2.5025

  free energy =  -0.666043370785E+02  energy without entropy=  -0.666158143156E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5722: real time    0.5727
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7336: real time    0.7341

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.1622197E-06  (-0.4688565E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.6160597 magnetization 

  free energy =  -0.666043372407E+02  energy without entropy=  -0.666158149704E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0536: real time    0.0538
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1662: real time    0.1662
    STRESS:  cpu time    0.4468: real time    0.4468
    FORCOR:  cpu time    0.1695: real time    0.1695
    FORHAR:  cpu time    0.0427: real time    0.0427
    MIXING:  cpu time    0.0283: real time    0.0283
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52948

 E6    (eV) :    -0.3647
 E8    (eV) :    -0.1648
 % E8        : 31.13
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.09709  4782.24599 -5631.82177   135.08256    -0.72756     0.64021
  Hartree  4722.02807  4735.34359 -4574.92472    67.31562    -0.33988     0.28519
  E(xc)    -113.50570  -113.59114  -117.70281     0.50289    -0.00184     0.00163
  Local   -9828.99061 -9863.65553  9809.35995  -194.09336     1.03721    -0.89174
  n-local   -17.83109   -19.06479   -20.02031     1.19524     0.00056    -0.00255
  augment    -2.24995    -2.25089    -2.17403    -0.04432     0.00006    -0.00011
  Kinetic   439.25843   447.13329   527.77796   -15.41012     0.03281    -0.03211
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26469    -0.22594    -0.00134     0.04772    -0.00039     0.00031
  -------------------------------------------------------------------------------------
  Total     -33.07611   -24.68307    -0.12474    -5.40376     0.00097     0.00083
  in kB     -94.57287   -70.57509    -0.35665   -15.45071     0.00277     0.00238
  external pressure =      -55.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -55.16 kB
  Total+kin.   -94.564     -70.566      -0.356     -15.451       0.004       0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13381333 eV

  energy  without entropy=      -67.14529106  energy(sigma->0) =      -67.13668276
  enthalpy is  TOTEN    =       -67.13377836 eV   P V=        0.00003497

 d Force = 0.1537306E-03[ 0.574E-04, 0.250E-03]  d Energy = 0.1540510E-03-0.320E-06
 d Force =-0.1205982E+00[-0.121E+00,-0.120E+00]  d Ewald  =-0.1205985E+00 0.295E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1574


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.133778  see above
  kinetic energy EKIN   =         0.003213
  kin. lattice  EKIN_LAT=         0.000000  (temperature    3.11 K)
  nose potential ES     =         4.088760
  nose kinetic   EPS    =         1.264461
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777344 eV

  maximum distance moved by ions :      0.29E-03

    WAVPRE:  cpu time    0.0364: real time    0.0364
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0390: real time    0.0390
     LOOP+:  cpu time    4.7199: real time    4.7208


--------------------------------------- Iteration    443(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1583
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6639: real time    0.6640
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0548
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8853: real time    0.8854

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.2383345E-03  (-0.1247522E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6161187 magnetization 

  free energy =  -0.666045754130E+02  energy without entropy=  -0.666159398395E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7050: real time    0.7051
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0535: real time    0.0535
    MIXING:  cpu time    0.0282: real time    0.0282
    --------------------------------------------
      LOOP:  cpu time    0.9498: real time    0.9499

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.1575768E-04  (-0.2310154E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6161422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7343
  3.8117  0.3659  0.3659  0.4852  0.8365  0.8365  0.6009  0.7831  0.9069  0.9069
  1.5383  1.5383  1.1397  1.1397  1.2288  1.2288  2.9354  1.3534  1.6566  1.8654
  1.8654  2.7250  2.5719  2.5719  2.3835  2.3835  2.5928  2.3302  2.3302  2.5178
  2.3919  2.4335  2.0754  2.0754  1.9274

  free energy =  -0.666045911707E+02  energy without entropy=  -0.666159625283E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1637: real time    0.1637
    SETDIJ:  cpu time    0.0023: real time    0.0022
     EDDAV:  cpu time    0.7677: real time    0.7677
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0253: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    1.0139: real time    1.0139

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.1851749E-06  (-0.1503803E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6161444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7257
  3.8168  0.4557  0.4557  0.5036  0.5036  0.9046  0.9046  0.7570  0.7570  1.1856
  1.1856  1.4869  1.4869  0.9227  1.1178  1.1178  1.1886  1.4365  2.9163  1.6332
  2.3995  2.3995  2.5727  2.5727  1.9087  1.9844  1.9844  2.6951  2.0625  2.5510
  2.5510  2.1619  2.3005  2.3005  2.5146  2.4294

  free energy =  -0.666045909855E+02  energy without entropy=  -0.666159658851E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1651: real time    0.1651
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5450: real time    0.5451
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0266: real time    0.0266
    --------------------------------------------
      LOOP:  cpu time    0.7939: real time    0.7940

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.4929440E-05  (-0.6861163E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6161449 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7335
  3.8240  0.6229  0.6229  0.3651  0.5074  0.5928  0.5928  0.8710  0.8710  0.8533
  1.1886  1.1886  1.0965  1.0965  1.5098  1.5098  1.2237  1.3508  1.7436  1.7436
  1.6685  2.9389  2.4370  2.4370  2.0622  2.0622  2.7800  2.5485  2.5485  2.1317
  2.5857  2.5857  2.3126  2.3126  2.4997  2.4268  2.4268

  free energy =  -0.666045959150E+02  energy without entropy=  -0.666159717504E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1744: real time    0.1745
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5503: real time    0.5504
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.8081: real time    0.8083

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1795389E-05  (-0.3021927E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6161454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7488
  4.1077  0.3998  0.3998  0.5490  0.5490  0.8664  0.8664  0.7871  0.7871  1.1614
  1.1614  0.8608  1.0194  1.0194  1.0424  1.7093  1.7093  1.2263  1.5233  1.5233
  2.9970  1.6544  2.5644  2.5644  2.0576  2.0576  2.7813  2.4277  2.4277  2.1510
  2.2501  2.3547  2.3547  2.5697  2.5697  2.4338  2.4654  2.5063

  free energy =  -0.666045977104E+02  energy without entropy=  -0.666159740995E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1622: real time    0.1622
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5264: real time    0.5265
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6906: real time    0.6907

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.8925126E-06  (-0.2196157E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6161454 magnetization 

  free energy =  -0.666045986029E+02  energy without entropy=  -0.666159752658E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0548: real time    0.0548
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1637: real time    0.1637
    STRESS:  cpu time    0.4527: real time    0.4527
    FORCOR:  cpu time    0.1741: real time    0.1741
    FORHAR:  cpu time    0.0446: real time    0.0446
    MIXING:  cpu time    0.0289: real time    0.0289
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52944

 E6    (eV) :    -0.3647
 E8    (eV) :    -0.1648
 % E8        : 31.12
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.38123  4782.12971 -5631.82207   134.88834    -0.73005     0.63920
  Hartree  4722.10379  4735.38914 -4574.88486    67.30330    -0.34098     0.28536
  E(xc)    -113.50799  -113.59535  -117.70620     0.50209    -0.00184     0.00163
  Local   -9829.31330 -9863.60540  9809.31049  -193.91628     1.04065    -0.89187
  n-local   -17.83671   -19.06950   -20.02402     1.19400     0.00062    -0.00258
  augment    -2.25050    -2.25131    -2.17440    -0.04421     0.00006    -0.00010
  Kinetic   439.25006   447.19094   527.79691   -15.36516     0.03307    -0.03115
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26396    -0.22556    -0.00134     0.04819    -0.00038     0.00032
  -------------------------------------------------------------------------------------
  Total     -33.05501   -24.65499    -0.12314    -5.38972     0.00115     0.00080
  in kB     -94.51255   -70.49478    -0.35209   -15.41057     0.00328     0.00230
  external pressure =      -55.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -55.11 kB
  Total+kin.   -94.503     -70.486      -0.352     -15.409       0.005       0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13404003 eV

  energy  without entropy=      -67.14541669  energy(sigma->0) =      -67.13688419
  enthalpy is  TOTEN    =       -67.13400505 eV   P V=        0.00003497

 d Force = 0.2160034E-03[ 0.130E-03, 0.302E-03]  d Energy = 0.2266957E-03-0.107E-04
 d Force =-0.1675622E+00[-0.168E+00,-0.167E+00]  d Ewald  =-0.1675623E+00 0.783E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1675: real time    0.1675


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.134005  see above
  kinetic energy EKIN   =         0.003320
  kin. lattice  EKIN_LAT=         0.000000  (temperature    3.21 K)
  nose potential ES     =         4.099243
  nose kinetic   EPS    =         1.254090
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777353 eV

  maximum distance moved by ions :      0.29E-03

    WAVPRE:  cpu time    0.0364: real time    0.0364
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0376: real time    0.0376
     LOOP+:  cpu time    6.3215: real time    6.3221


--------------------------------------- Iteration    444(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1656: real time    0.1656
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6700: real time    0.6700
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8988: real time    0.8988

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.3498636E-03  (-0.1310345E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6162246 magnetization 

  free energy =  -0.666049475740E+02  energy without entropy=  -0.666161977682E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1625: real time    0.1625
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6753: real time    0.6753
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.9214: real time    0.9215

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.1031573E-04  (-0.2438150E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6162516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7903
  3.9402  0.4019  0.4019  0.5956  0.5956  0.9991  0.9991  0.9288  0.9288  0.8457
  0.9174  1.1890  1.1890  1.4259  1.4259  1.5133  1.9049  1.9049  2.5525  2.5525
  1.7391  2.8503  2.8209  1.8987  2.0453  2.0453  2.6680  2.3314  2.3314  2.5323
  2.5323  2.5271  2.4231  2.3513  2.3513

  free energy =  -0.666049578897E+02  energy without entropy=  -0.666162114917E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1577: real time    0.1577
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7496: real time    0.7496
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0267: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time    0.9908: real time    0.9908

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.2444147E-05  (-0.1620915E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6162550 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7678
  3.9434  0.4217  0.4217  0.5053  0.5053  1.0758  1.0758  0.7553  0.7553  2.9988
  0.8549  1.1801  1.1801  1.0134  1.0273  1.3968  1.3968  1.6132  1.6132  1.8578
  1.8578  2.8064  2.5886  2.5886  2.0524  2.0524  2.4208  2.4208  2.4998  2.4998
  2.5311  2.5311  2.2079  2.2079  2.4229  2.3602

  free energy =  -0.666049603339E+02  energy without entropy=  -0.666162143342E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1601
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5143: real time    0.5146
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6764: real time    0.6767

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.3515502E-06  (-0.4080136E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6162550 magnetization 

  free energy =  -0.666049606854E+02  energy without entropy=  -0.666162154984E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0549: real time    0.0549
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1651: real time    0.1651
    STRESS:  cpu time    0.4432: real time    0.4433
    FORCOR:  cpu time    0.1696: real time    0.1696
    FORHAR:  cpu time    0.0453: real time    0.0453
    MIXING:  cpu time    0.0261: real time    0.0261
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52938

 E6    (eV) :    -0.3646
 E8    (eV) :    -0.1648
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.70844  4782.01321 -5631.82244   134.64336    -0.72804     0.63486
  Hartree  4722.19403  4735.44680 -4574.83047    67.29733    -0.33957     0.28408
  E(xc)    -113.51124  -113.60059  -117.71056     0.50103    -0.00184     0.00162
  Local   -9829.68913 -9863.56879  9809.24434  -193.70643     1.03705    -0.88743
  n-local   -17.84402   -19.07607   -20.02838     1.19304     0.00071    -0.00259
  augment    -2.25117    -2.25182    -2.17488    -0.04406     0.00006    -0.00009
  Kinetic   439.24542   447.26083   527.81812   -15.31328     0.03305    -0.02993
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26304    -0.22470    -0.00134     0.04880    -0.00038     0.00033
  -------------------------------------------------------------------------------------
  Total     -33.02836   -24.61879    -0.12325    -5.38021     0.00104     0.00085
  in kB     -94.43635   -70.39129    -0.35240   -15.38337     0.00298     0.00243
  external pressure =      -55.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -55.05 kB
  Total+kin.   -94.426     -70.382      -0.352     -15.381       0.004       0.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13434288 eV

  energy  without entropy=      -67.14559769  energy(sigma->0) =      -67.13715658
  enthalpy is  TOTEN    =       -67.13430790 eV   P V=        0.00003497

 d Force = 0.3019059E-03[ 0.220E-03, 0.384E-03]  d Energy = 0.3028505E-03-0.945E-06
 d Force =-0.2103263E+00[-0.211E+00,-0.210E+00]  d Ewald  =-0.2103265E+00 0.254E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1568: real time    0.1568


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.134308  see above
  kinetic energy EKIN   =         0.003507
  kin. lattice  EKIN_LAT=         0.000000  (temperature    3.39 K)
  nose potential ES     =         4.109682
  nose kinetic   EPS    =         1.243765
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777353 eV

  maximum distance moved by ions :      0.28E-03

    WAVPRE:  cpu time    0.0358: real time    0.0358
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0390: real time    0.0390
     LOOP+:  cpu time    4.6431: real time    4.6435


--------------------------------------- Iteration    445(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1619
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6654: real time    0.6654
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8907: real time    0.8908

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.4641183E-03  (-0.1397245E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6163498 magnetization 

  free energy =  -0.666054244521E+02  energy without entropy=  -0.666165454007E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1617: real time    0.1619
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7564: real time    0.7566
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.0033: real time    1.0037

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.9921272E-05  (-0.2633301E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6163786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7731
  4.1121  3.2179  0.4234  0.4234  1.1813  1.1813  0.5832  0.5832  0.6941  0.8481
  0.8481  0.8363  1.0574  1.0574  1.2384  1.2384  1.3233  1.3233  1.4805  1.4805
  2.8607  1.7726  1.7726  2.6512  2.6512  2.2553  2.2553  2.5137  2.5137  2.0079
  2.0079  2.5636  2.2771  2.4349  2.4349  2.4002  2.4002  2.4733

  free energy =  -0.666054343734E+02  energy without entropy=  -0.666165570113E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7071: real time    0.7073
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    0.9526: real time    0.9527

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.3629016E-05  (-0.1597424E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6163824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7649
  4.1040  3.2870  0.4285  0.4285  1.0960  1.0960  0.5854  0.5854  0.6828  0.6828
  1.1622  1.1622  0.8423  0.9373  0.9373  1.2374  1.2374  2.2001  2.2001  1.3475
  1.3475  1.4331  1.8241  1.8241  2.8144  2.6055  2.6055  1.9793  1.9793  2.0468
  2.6476  2.2693  2.5427  2.5427  2.4178  2.4178  2.3648  2.4633  2.4633

  free energy =  -0.666054380024E+02  energy without entropy=  -0.666165600336E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1616
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5565: real time    0.5566
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7202: real time    0.7203

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.3502919E-08  (-0.4523772E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6163824 magnetization 

  free energy =  -0.666054380059E+02  energy without entropy=  -0.666165607086E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0551: real time    0.0551
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1659: real time    0.1659
    STRESS:  cpu time    0.4375: real time    0.4375
    FORCOR:  cpu time    0.1671: real time    0.1671
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0270: real time    0.0270
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52930

 E6    (eV) :    -0.3646
 E8    (eV) :    -0.1647
 % E8        : 31.12
    FORVDW:  cpu time    0.0055: real time    0.0055

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4760.06926  4781.90040 -5631.82287   134.35471    -0.72159     0.62721
  Hartree  4722.29918  4735.51598 -4574.76661    67.29259    -0.33596     0.28149
  E(xc)    -113.51513  -113.60657  -117.71561     0.49980    -0.00182     0.00161
  Local   -9830.11085 -9863.54795  9809.16707  -193.46293     1.02693    -0.87862
  n-local   -17.85251   -19.08433   -20.03343     1.19218     0.00081    -0.00257
  augment    -2.25193    -2.25239    -2.17544    -0.04387     0.00006    -0.00008
  Kinetic   439.24214   447.34096   527.84286   -15.25341     0.03281    -0.02848
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26198    -0.22339    -0.00134     0.04955    -0.00036     0.00033
  -------------------------------------------------------------------------------------
  Total     -32.99947   -24.57494    -0.12302    -5.37138     0.00088     0.00089
  in kB     -94.35375   -70.26590    -0.35174   -15.35812     0.00250     0.00253
  external pressure =      -54.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.98 kB
  Total+kin.   -94.342     -70.257      -0.351     -15.355       0.003       0.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13473824 eV

  energy  without entropy=      -67.14586094  energy(sigma->0) =      -67.13751891
  enthalpy is  TOTEN    =       -67.13470326 eV   P V=        0.00003497

 d Force = 0.3942224E-03[ 0.314E-03, 0.475E-03]  d Energy = 0.3953596E-03-0.114E-05
 d Force =-0.2475817E+00[-0.248E+00,-0.247E+00]  d Ewald  =-0.2475817E+00 0.504E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1592


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.134703  see above
  kinetic energy EKIN   =         0.003778
  kin. lattice  EKIN_LAT=         0.000000  (temperature    3.65 K)
  nose potential ES     =         4.120079
  nose kinetic   EPS    =         1.233491
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777355 eV

  maximum distance moved by ions :      0.26E-03

    WAVPRE:  cpu time    0.0356: real time    0.0356
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0388: real time    0.0388
     LOOP+:  cpu time    4.7157: real time    4.7165


--------------------------------------- Iteration    446(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1605
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6786: real time    0.6788
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.9024: real time    0.9026

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.5652677E-03  (-0.1508505E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164917 magnetization 

  free energy =  -0.666060032701E+02  energy without entropy=  -0.666169886343E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1628: real time    0.1630
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7212: real time    0.7216
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0536: real time    0.0536
    MIXING:  cpu time    0.0259: real time    0.0259
    --------------------------------------------
      LOOP:  cpu time    0.9655: real time    0.9661

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.1262806E-04  (-0.2847621E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6165221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7983
  4.3464  3.2675  0.3338  0.3338  0.5813  1.1182  1.1182  0.7634  0.7634  0.7822
  0.9152  1.0519  1.3157  1.3157  1.4559  1.4559  1.4871  1.6763  1.6763  1.8206
  1.8206  1.8290  2.0188  2.0188  2.5596  2.5596  2.1274  2.3686  2.3686  2.6470
  2.6068  2.4123  2.4123  2.4079  2.5087  2.4932

  free energy =  -0.666060158982E+02  energy without entropy=  -0.666170005226E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7195: real time    0.7196
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    0.9624: real time    0.9625

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.2407387E-05  (-0.1746988E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6165270 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7923
  4.3187  3.2943  0.2693  0.5177  0.6030  0.6030  1.2227  1.2227  0.8521  0.8521
  0.7450  0.7919  0.9645  1.0332  1.9572  1.9572  1.4270  1.4270  1.8511  1.8511
  1.5660  1.5660  1.6202  2.7989  1.9992  1.9992  2.5862  2.5862  2.1234  2.6115
  2.3790  2.3790  2.4860  2.4860  2.4015  2.4755  2.4905

  free energy =  -0.666060183055E+02  energy without entropy=  -0.666170019225E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1673: real time    0.1673
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5180: real time    0.5181
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6872: real time    0.6874

 eigenvalue-minimisations  :   136
 total energy-change (2. order) : 0.1047192E-07  (-0.5158944E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6165270 magnetization 

  free energy =  -0.666060182951E+02  energy without entropy=  -0.666170023670E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0536: real time    0.0536
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1632: real time    0.1632
    STRESS:  cpu time    0.4403: real time    0.4404
    FORCOR:  cpu time    0.1691: real time    0.1692
    FORHAR:  cpu time    0.0470: real time    0.0470
    MIXING:  cpu time    0.0281: real time    0.0282
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52920

 E6    (eV) :    -0.3645
 E8    (eV) :    -0.1647
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4760.45315  4781.79538 -5631.82333   134.03129    -0.71081     0.61625
  Hartree  4722.41594  4735.59445 -4574.69433    67.29027    -0.33024     0.27760
  E(xc)    -113.51964  -113.61318  -117.72130     0.49843    -0.00180     0.00159
  Local   -9830.56568 -9863.54395  9809.08002  -193.19449     1.01048    -0.86546
  n-local   -17.86208   -19.09408   -20.03912     1.19151     0.00092    -0.00254
  augment    -2.25279    -2.25303    -2.17609    -0.04365     0.00006    -0.00007
  Kinetic   439.24100   447.42891   527.87033   -15.18756     0.03240    -0.02683
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26080    -0.22166    -0.00134     0.05042    -0.00035     0.00034
  -------------------------------------------------------------------------------------
  Total     -32.96855   -24.52481    -0.12282    -5.36380     0.00069     0.00088
  in kB     -94.26534   -70.12256    -0.35116   -15.33643     0.00196     0.00252
  external pressure =      -54.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.91 kB
  Total+kin.   -94.252     -70.114      -0.351     -15.332       0.003       0.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13521648 eV

  energy  without entropy=      -67.14620055  energy(sigma->0) =      -67.13796249
  enthalpy is  TOTEN    =       -67.13518150 eV   P V=        0.00003497

 d Force = 0.4757193E-03[ 0.391E-03, 0.560E-03]  d Energy = 0.4782383E-03-0.252E-05
 d Force =-0.2784099E+00[-0.279E+00,-0.278E+00]  d Ewald  =-0.2784099E+00 0.300E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1657: real time    0.1657


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.135182  see above
  kinetic energy EKIN   =         0.004120
  kin. lattice  EKIN_LAT=         0.000000  (temperature    3.98 K)
  nose potential ES     =         4.130432
  nose kinetic   EPS    =         1.223270
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777359 eV

  maximum distance moved by ions :      0.24E-03

    WAVPRE:  cpu time    0.0365: real time    0.0365
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0381: real time    0.0381
     LOOP+:  cpu time    4.6790: real time    4.6805


--------------------------------------- Iteration    447(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1975: real time    0.1976
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6785: real time    0.6792
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0533: real time    0.0533
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    0.9387: real time    0.9394

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.6312671E-03  (-0.1634838E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6166465 magnetization 

  free energy =  -0.666066495727E+02  energy without entropy=  -0.666174970489E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1602: real time    0.1602
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7297: real time    0.7297
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0294: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time    0.9750: real time    0.9750

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.1288128E-04  (-0.3073304E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6166787 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7814
  4.3219  3.4355  0.3041  0.3144  0.5541  0.7784  0.7784  0.8450  0.8450  0.6964
  0.8419  0.8419  1.2511  1.2511  1.0708  1.2458  1.8372  1.8372  1.5734  1.5734
  1.5639  1.7387  1.7387  2.8135  2.5732  2.5732  1.9133  2.0929  2.0929  2.3795
  2.3795  2.1177  2.3567  2.3567  2.5661  2.5661  2.5434  2.4547  2.4547

  free energy =  -0.666066624540E+02  energy without entropy=  -0.666175059414E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1566: real time    0.1566
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7787: real time    0.7787
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0531: real time    0.0531
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    1.0180: real time    1.0180

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.2523172E-05  (-0.1838796E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6166840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7875
  0.2887  0.2887  3.2215  3.2215  0.7482  0.7482  0.6375  0.7933  0.8198  1.1033
  1.1033  1.3233  1.3233  1.1683  1.1683  1.6043  1.6043  1.8455  1.8455  1.5037
  2.7388  2.7388  2.6726  2.6726  2.2290  2.2290  1.9702  2.0981  2.2041  2.2041
  2.5651  2.5125  2.5125  2.4017  2.4533

  free energy =  -0.666066649771E+02  energy without entropy=  -0.666175080831E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5268: real time    0.5268
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6869: real time    0.6869

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.3614696E-06  (-0.4765392E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6166840 magnetization 

  free energy =  -0.666066653386E+02  energy without entropy=  -0.666175085614E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0524: real time    0.0525
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1631: real time    0.1631
    STRESS:  cpu time    0.4453: real time    0.4455
    FORCOR:  cpu time    0.1713: real time    0.1714
    FORHAR:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0241: real time    0.0241
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52908

 E6    (eV) :    -0.3644
 E8    (eV) :    -0.1647
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4760.84870  4781.70239 -5631.82382   133.68338    -0.69577     0.60204
  Hartree  4722.53999  4735.68115 -4574.61523    67.29059    -0.32244     0.27238
  E(xc)    -113.52466  -113.62026  -117.72749     0.49696    -0.00176     0.00155
  Local   -9831.03893 -9863.55940  9808.98498  -192.90969     0.98783    -0.84791
  n-local   -17.87248   -19.10496   -20.04525     1.19101     0.00104    -0.00248
  augment    -2.25371    -2.25372    -2.17679    -0.04341     0.00007    -0.00005
  Kinetic   439.24246   447.52192   527.89966   -15.11755     0.03182    -0.02500
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25953    -0.21958    -0.00134     0.05138    -0.00033     0.00034
  -------------------------------------------------------------------------------------
  Total     -32.93581   -24.47011    -0.12293    -5.35732     0.00047     0.00086
  in kB     -94.17173   -69.96616    -0.35148   -15.31792     0.00133     0.00245
  external pressure =      -54.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.82 kB
  Total+kin.   -94.156     -69.958      -0.351     -15.314       0.002       0.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13574469 eV

  energy  without entropy=      -67.14658791  energy(sigma->0) =      -67.13845550
  enthalpy is  TOTEN    =       -67.13570972 eV   P V=        0.00003497

 d Force = 0.5266271E-03[ 0.434E-03, 0.619E-03]  d Energy = 0.5282148E-03-0.159E-05
 d Force =-0.3020732E+00[-0.303E+00,-0.301E+00]  d Ewald  =-0.3020732E+00-0.701E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1582: real time    0.1582


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.135710  see above
  kinetic energy EKIN   =         0.004500
  kin. lattice  EKIN_LAT=         0.000000  (temperature    4.35 K)
  nose potential ES     =         4.140742
  nose kinetic   EPS    =         1.213104
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777363 eV

  maximum distance moved by ions :      0.26E-03

    WAVPRE:  cpu time    0.0359: real time    0.0359
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    4.7685: real time    4.7694


--------------------------------------- Iteration    448(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1558: real time    0.1558
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6268: real time    0.6270
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0530: real time    0.0530
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.8442: real time    0.8444

 eigenvalue-minimisations  :   182
 total energy-change (2. order) :-0.6482955E-03  (-0.1761158E-02)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6168106 magnetization 

  free energy =  -0.666073132726E+02  energy without entropy=  -0.666180255329E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1624: real time    0.1624
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7061: real time    0.7064
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0525: real time    0.0525
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.9492: real time    0.9495

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.1303102E-04  (-0.3280348E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6168445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7878
  3.4847  3.4847  0.2819  0.3421  0.5943  0.5943  1.0525  1.0525  0.7547  0.8797
  0.8797  1.0234  1.0234  1.0807  1.3089  1.3089  1.6189  1.6189  1.8027  1.8027
  1.6434  2.6863  2.6863  2.7911  2.5729  2.5729  2.2958  2.2958  2.5634  2.5034
  2.5034  2.4222  2.2732  2.1443  2.1443  2.0393  2.0197

  free energy =  -0.666073263036E+02  energy without entropy=  -0.666180311565E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1568: real time    0.1568
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7132: real time    0.7135
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0531: real time    0.0531
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9526: real time    0.9528

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.2561358E-05  (-0.1947899E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6168504 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7805
  3.6318  3.3400  0.3166  0.3166  0.5541  0.5541  1.1146  1.1146  0.6807  0.7999
  0.8851  0.8851  1.0367  1.0367  1.0891  1.6206  1.6206  1.8230  1.8230  1.4690
  1.4690  1.5546  2.7803  2.7803  2.7926  2.5912  2.5912  2.3295  2.3295  2.0245
  2.0245  2.2173  2.2173  2.5703  2.3061  2.4998  2.4349  2.4349

  free energy =  -0.666073288650E+02  energy without entropy=  -0.666180332776E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1554: real time    0.1554
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5672: real time    0.5673
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7246: real time    0.7247

 eigenvalue-minimisations  :   156
 total energy-change (2. order) :-0.4610706E-06  (-0.5392769E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6168504 magnetization 

  free energy =  -0.666073293261E+02  energy without entropy=  -0.666180339431E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0529: real time    0.0529
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1655: real time    0.1655
    STRESS:  cpu time    0.4730: real time    0.4731
    FORCOR:  cpu time    0.1809: real time    0.1809
    FORHAR:  cpu time    0.0442: real time    0.0442
    MIXING:  cpu time    0.0288: real time    0.0288
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52895

 E6    (eV) :    -0.3643
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.24392  4781.62567 -5631.82431   133.32226    -0.67658     0.58464
  Hartree  4722.66830  4735.77501 -4574.53210    67.29356    -0.31268     0.26585
  E(xc)    -113.53003  -113.62758  -117.73397     0.49545    -0.00171     0.00151
  Local   -9831.51680 -9863.59667  9808.88533  -192.61762     0.95925    -0.82606
  n-local   -17.88348   -19.11674   -20.05179     1.19068     0.00116    -0.00241
  augment    -2.25467    -2.25445    -2.17754    -0.04315     0.00007    -0.00004
  Kinetic   439.24672   447.61759   527.93080   -15.04542     0.03107    -0.02302
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25822    -0.21720    -0.00134     0.05240    -0.00031     0.00034
  -------------------------------------------------------------------------------------
  Total     -32.90191   -24.41203    -0.12257    -5.35183     0.00025     0.00081
  in kB     -94.07479   -69.80010    -0.35046   -15.30222     0.00072     0.00232
  external pressure =      -54.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.73 kB
  Total+kin.   -94.057     -69.792      -0.350     -15.298       0.001       0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13627697 eV

  energy  without entropy=      -67.14698159  energy(sigma->0) =      -67.13895312
  enthalpy is  TOTEN    =       -67.13624200 eV   P V=        0.00003497

 d Force = 0.5311363E-03[ 0.427E-03, 0.635E-03]  d Energy = 0.5322793E-03-0.114E-05
 d Force =-0.3180199E+00[-0.319E+00,-0.317E+00]  d Ewald  =-0.3180196E+00-0.252E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1636: real time    0.1636


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136242  see above
  kinetic energy EKIN   =         0.004872
  kin. lattice  EKIN_LAT=         0.000000  (temperature    4.71 K)
  nose potential ES     =         4.151010
  nose kinetic   EPS    =         1.202993
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777367 eV

  maximum distance moved by ions :      0.28E-03

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0371: real time    0.0371
     LOOP+:  cpu time    4.6720: real time    4.6730


--------------------------------------- Iteration    449(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1559: real time    0.1559
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6636: real time    0.6637
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0601: real time    0.0601
    MIXING:  cpu time    0.0087: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    0.8903: real time    0.8905

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.6046237E-03  (-0.1869727E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6169819 magnetization 

  free energy =  -0.666079334887E+02  energy without entropy=  -0.666185173009E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6917: real time    0.6918
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9337: real time    0.9338

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.1328853E-04  (-0.3431060E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6170177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7848
  0.2621  0.2972  3.2182  0.6846  0.6846  1.3766  1.3766  0.9699  0.9699  0.7726
  0.8145  0.9403  1.1141  1.6054  1.6054  1.4750  2.4721  2.4721  1.9271  1.9271
  1.7008  2.7712  2.7712  2.1972  2.1972  2.0202  2.5562  2.5562  2.2414  2.2414
  2.5260  2.5260  2.3897  2.3897  2.4187

  free energy =  -0.666079467772E+02  energy without entropy=  -0.666185199465E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7201: real time    0.7202
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0256: real time    0.0256
    --------------------------------------------
      LOOP:  cpu time    0.9603: real time    0.9604

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.2766795E-05  (-0.2043059E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6170235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7718
  0.2689  0.3107  0.8030  0.8030  3.2287  0.6753  0.8829  0.8829  0.7851  0.8651
  1.2041  1.2041  1.1238  1.4720  1.4720  1.3460  1.9916  1.9916  1.7956  1.7956
  2.7746  2.7746  2.2763  2.2763  2.4806  2.4806  2.2270  2.2270  2.5371  2.5371
  2.5404  2.2182  2.2757  2.4198  2.4198  2.4173

  free energy =  -0.666079495440E+02  energy without entropy=  -0.666185220296E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1631: real time    0.1631
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5014: real time    0.5015
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6665: real time    0.6667

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.6056966E-06  (-0.5084438E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6170235 magnetization 

  free energy =  -0.666079501497E+02  energy without entropy=  -0.666185229328E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0547: real time    0.0547
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1634: real time    0.1634
    STRESS:  cpu time    0.4384: real time    0.4384
    FORCOR:  cpu time    0.1727: real time    0.1727
    FORHAR:  cpu time    0.0477: real time    0.0477
    MIXING:  cpu time    0.0258: real time    0.0258
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52881

 E6    (eV) :    -0.3642
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.62660  4781.56938 -5631.82478   132.95968    -0.65339     0.56414
  Hartree  4722.79770  4735.87345 -4574.44705    67.29872    -0.30106     0.25802
  E(xc)    -113.53568  -113.63501  -117.74064     0.49393    -0.00165     0.00147
  Local   -9831.98531 -9863.65606  9808.78332  -192.32763     0.92495    -0.79997
  n-local   -17.89479   -19.12915   -20.05861     1.19057     0.00128    -0.00231
  augment    -2.25566    -2.25520    -2.17831    -0.04288     0.00007    -0.00002
  Kinetic   439.25385   447.71371   527.96292   -14.97328     0.03015    -0.02092
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25690    -0.21462    -0.00134     0.05346    -0.00029     0.00034
  -------------------------------------------------------------------------------------
  Total     -32.86783   -24.35114    -0.12213    -5.34742     0.00006     0.00075
  in kB     -93.97737   -69.62602    -0.34921   -15.28962     0.00016     0.00214
  external pressure =      -54.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.64 kB
  Total+kin.   -93.957     -69.618      -0.349     -15.286      -0.000       0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13675754 eV

  energy  without entropy=      -67.14733032  energy(sigma->0) =      -67.13940073
  enthalpy is  TOTEN    =       -67.13672256 eV   P V=        0.00003497

 d Force = 0.4794793E-03[ 0.362E-03, 0.597E-03]  d Energy = 0.4805674E-03-0.109E-05
 d Force =-0.3259166E+00[-0.327E+00,-0.325E+00]  d Ewald  =-0.3259165E+00-0.128E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1620: real time    0.1621


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136723  see above
  kinetic energy EKIN   =         0.005182
  kin. lattice  EKIN_LAT=         0.000000  (temperature    5.01 K)
  nose potential ES     =         4.161234
  nose kinetic   EPS    =         1.192936
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777371 eV

  maximum distance moved by ions :      0.30E-03

    WAVPRE:  cpu time    0.0366: real time    0.0366
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0381: real time    0.0381
     LOOP+:  cpu time    4.6103: real time    4.6110


--------------------------------------- Iteration    450(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1636: real time    0.1637
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6648: real time    0.6648
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0543
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8910: real time    0.8910

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.4997262E-03  (-0.1941539E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6171559 magnetization 

  free energy =  -0.666084492702E+02  energy without entropy=  -0.666189154009E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1634: real time    0.1634
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7210: real time    0.7211
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0283: real time    0.0283
    --------------------------------------------
      LOOP:  cpu time    0.9694: real time    0.9695

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.1358674E-04  (-0.3510953E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6171927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7580
  3.2432  0.2700  0.3145  1.0449  1.0449  0.6666  0.6666  1.0259  1.0259  0.8356
  0.8356  0.9351  0.9934  0.9934  1.2695  1.2695  2.9169  2.2762  2.2762  1.5430
  1.7541  1.7541  1.9743  1.9743  2.6537  2.6537  2.6968  2.4401  2.4401  1.9785
  2.5743  2.4759  2.4759  2.3293  2.3293  2.2458  2.2458  2.3612

  free energy =  -0.666084628569E+02  energy without entropy=  -0.666189147995E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7602: real time    0.7625
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0300: real time    0.0300
    --------------------------------------------
      LOOP:  cpu time    1.0070: real time    1.0093

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.2991815E-05  (-0.2126405E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6171974 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7398
  3.4641  0.2646  0.9033  0.9033  0.4115  0.4399  1.2141  1.2141  0.6754  0.6754
  0.8532  0.8532  0.9561  0.9856  0.9856  1.3216  1.3216  2.9845  1.5490  1.7260
  1.9023  1.9023  2.2360  2.2360  2.5432  2.5432  2.6522  2.6522  1.8981  2.0629
  2.0629  2.5957  2.5957  2.4802  2.4802  2.2470  2.2470  2.4059  2.4059

  free energy =  -0.666084658487E+02  energy without entropy=  -0.666189168846E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1620
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5097: real time    0.5097
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6736: real time    0.6737

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.7320109E-06  (-0.5143449E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6171974 magnetization 

  free energy =  -0.666084665808E+02  energy without entropy=  -0.666189175140E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0553: real time    0.0553
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1652: real time    0.1652
    STRESS:  cpu time    0.4397: real time    0.4397
    FORCOR:  cpu time    0.1693: real time    0.1693
    FORHAR:  cpu time    0.0420: real time    0.0420
    MIXING:  cpu time    0.0267: real time    0.0267
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52866

 E6    (eV) :    -0.3641
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.98471  4781.53734 -5631.82524   132.60742    -0.62633     0.54066
  Hartree  4722.92358  4735.97408 -4574.36185    67.30696    -0.28769     0.24892
  E(xc)    -113.54154  -113.64243  -117.74739     0.49245    -0.00159     0.00141
  Local   -9832.42914 -9863.73805  9808.68076  -192.05011     0.88522    -0.76975
  n-local   -17.90605   -19.14177   -20.06541     1.19066     0.00140    -0.00220
  augment    -2.25666    -2.25597    -2.17909    -0.04262     0.00007    -0.00001
  Kinetic   439.26373   447.80751   527.99471   -14.90362     0.02907    -0.01871
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25562    -0.21190    -0.00134     0.05454    -0.00027     0.00034
  -------------------------------------------------------------------------------------
  Total     -32.83464   -24.28884    -0.12250    -5.34431    -0.00011     0.00067
  in kB     -93.88246   -69.44787    -0.35027   -15.28072    -0.00031     0.00190
  external pressure =      -54.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.55 kB
  Total+kin.   -93.861     -69.439      -0.350     -15.278      -0.001       0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13712978 eV

  energy  without entropy=      -67.14758071  energy(sigma->0) =      -67.13974251
  enthalpy is  TOTEN    =       -67.13709481 eV   P V=        0.00003497

 d Force = 0.3706319E-03[ 0.241E-03, 0.501E-03]  d Energy = 0.3722441E-03-0.161E-05
 d Force =-0.3256061E+00[-0.326E+00,-0.325E+00]  d Ewald  =-0.3256059E+00-0.193E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1671: real time    0.1671


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.137095  see above
  kinetic energy EKIN   =         0.005376
  kin. lattice  EKIN_LAT=         0.000000  (temperature    5.20 K)
  nose potential ES     =         4.171415
  nose kinetic   EPS    =         1.182929
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777375 eV

  maximum distance moved by ions :      0.33E-03


 mean value of Nose-termostat <S>:     6.665 mean value of <T> :     3.968
 mean temperature <T/S>/<1/S>  :     3.963

    WAVPRE:  cpu time    0.0353: real time    0.0353
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0376: real time    0.0376
     LOOP+:  cpu time    4.6995: real time    4.7020


--------------------------------------- Iteration    451(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1652: real time    0.1652
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6598: real time    0.6599
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0536: real time    0.0536
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8872: real time    0.8873

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.3417933E-03  (-0.1960212E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6173291 magnetization 

  free energy =  -0.666088076421E+02  energy without entropy=  -0.666191686907E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1646: real time    0.1646
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7147: real time    0.7147
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0526: real time    0.0526
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.9589: real time    0.9589

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.1493477E-04  (-0.3496636E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6173661 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7600
  0.3847  0.8032  0.8032  0.5800  0.5800  1.4813  1.4813  0.7930  0.8196  0.8685
  1.1694  1.1694  1.1334  1.1334  1.3802  1.5085  1.5085  1.7959  1.7959  2.9761
  2.4449  2.4449  1.9498  2.0652  2.3746  2.3746  2.7408  2.6902  2.6902  2.6303
  2.5652  2.5652  2.4875  2.4875  2.3415  2.3415

  free energy =  -0.666088225768E+02  energy without entropy=  -0.666191657846E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1629: real time    0.1629
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7298: real time    0.7298
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    0.9782: real time    0.9782

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.2833077E-05  (-0.2147599E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6173699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7365
  1.5273  1.5273  0.6914  0.6914  0.4235  0.5938  0.5938  0.7837  0.8613  0.8613
  0.9114  1.1763  1.1763  1.1112  1.1112  3.0599  1.3800  1.5581  1.5581  1.8507
  1.8507  2.4490  2.4490  1.9279  2.2804  2.2804  2.1519  2.7671  2.3341  2.3341
  2.6669  2.6072  2.6072  2.5850  2.5850  2.4640  2.4640

  free energy =  -0.666088254099E+02  energy without entropy=  -0.666191677029E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1658: real time    0.1658
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5373: real time    0.5373
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7051: real time    0.7051

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.1461717E-06  (-0.5533539E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6173699 magnetization 

  free energy =  -0.666088255561E+02  energy without entropy=  -0.666191680899E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0550: real time    0.0550
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1660: real time    0.1660
    STRESS:  cpu time    0.4454: real time    0.4454
    FORCOR:  cpu time    0.1687: real time    0.1687
    FORHAR:  cpu time    0.0431: real time    0.0431
    MIXING:  cpu time    0.0267: real time    0.0267
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52852

 E6    (eV) :    -0.3640
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4762.30683  4781.53276 -5631.82567   132.27680    -0.59559     0.51435
  Hartree  4723.04209  4736.07616 -4574.27887    67.31853    -0.27267     0.23858
  E(xc)    -113.54741  -113.64958  -117.75402     0.49105    -0.00151     0.00134
  Local   -9832.83401 -9863.84461  9808.58069  -191.79466     0.84036    -0.73553
  n-local   -17.91710   -19.15434   -20.07221     1.19099     0.00151    -0.00206
  augment    -2.25764    -2.25674    -2.17986    -0.04237     0.00007     0.00001
  Kinetic   439.27688   447.89672   528.02613   -14.83866     0.02785    -0.01644
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25441    -0.20915    -0.00134     0.05559    -0.00024     0.00033
  -------------------------------------------------------------------------------------
  Total     -32.80242   -24.22643    -0.12280    -5.34273    -0.00023     0.00058
  in kB     -93.79033   -69.26943    -0.35111   -15.27620    -0.00066     0.00166
  external pressure =      -54.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.46 kB
  Total+kin.   -93.768     -69.261      -0.350     -15.275      -0.002       0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13734537 eV

  energy  without entropy=      -67.14768791  energy(sigma->0) =      -67.13993101
  enthalpy is  TOTEN    =       -67.13731040 eV   P V=        0.00003497

 d Force = 0.2137490E-03[ 0.746E-04, 0.353E-03]  d Energy = 0.2155930E-03-0.184E-05
 d Force =-0.3171163E+00[-0.318E+00,-0.317E+00]  d Ewald  =-0.3171160E+00-0.240E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1639: real time    0.1639


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.137310  see above
  kinetic energy EKIN   =         0.005411
  kin. lattice  EKIN_LAT=         0.000000  (temperature    5.23 K)
  nose potential ES     =         4.181554
  nose kinetic   EPS    =         1.172969
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777377 eV

  maximum distance moved by ions :      0.35E-03

    WAVPRE:  cpu time    0.0353: real time    0.0353
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0371: real time    0.0371
     LOOP+:  cpu time    4.6904: real time    4.6907


--------------------------------------- Iteration    452(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6533: real time    0.6535
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8774: real time    0.8775

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.1496229E-03  (-0.1914048E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6174976 magnetization 

  free energy =  -0.666089750328E+02  energy without entropy=  -0.666192474345E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7258: real time    0.7259
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.9683: real time    0.9684

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.1426737E-04  (-0.3382377E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6175338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7027
  0.7100  0.7100  0.2948  0.3533  0.5886  0.5886  1.5525  1.5525  0.8460  0.8460
  0.8238  1.0085  1.0085  1.1782  1.1782  1.5989  1.5989  1.2515  1.2515  1.3512
  2.9776  2.9776  2.4212  2.4212  1.9532  1.9532  1.9127  2.0923  2.6398  2.6398
  2.6523  2.6523  2.4088  2.4088  2.2753  2.2753  2.4977  2.4977  2.4580

  free energy =  -0.666089893002E+02  energy without entropy=  -0.666192413548E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1586
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7208: real time    0.7208
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0528: real time    0.0528
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    0.9621: real time    0.9621

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.2698766E-05  (-0.1810996E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6175365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6695
  0.7564  0.7564  0.3366  0.3366  0.4032  0.7158  0.7158  0.7499  1.6333  1.6333
  0.9358  1.3259  1.3259  1.1860  1.1860  1.1419  1.2826  1.2826  2.5662  2.5662
  2.9067  2.1608  2.1608  1.8990  2.6266  2.5089  2.5089  2.5304  2.5304  2.4443
  2.4443  2.2088  2.2088  2.1566  2.3007

  free energy =  -0.666089919990E+02  energy without entropy=  -0.666192438041E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1603
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5123: real time    0.5123
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6746: real time    0.6746

 eigenvalue-minimisations  :   130
 total energy-change (2. order) : 0.3681453E-07  (-0.4788666E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6175365 magnetization 

  free energy =  -0.666089919622E+02  energy without entropy=  -0.666192439183E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0529: real time    0.0529
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1635: real time    0.1635
    STRESS:  cpu time    0.4370: real time    0.4370
    FORCOR:  cpu time    0.1696: real time    0.1696
    FORHAR:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0242: real time    0.0242
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52838

 E6    (eV) :    -0.3639
 E8    (eV) :    -0.1644
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4762.58259  4781.55810 -5631.82607   131.97825    -0.56140     0.48538
  Hartree  4723.14975  4736.17771 -4574.20053    67.33245    -0.25616     0.22703
  E(xc)    -113.55315  -113.65631  -117.76036     0.48977    -0.00143     0.00127
  Local   -9833.18711 -9863.97546  9808.48580  -191.56871     0.79076    -0.69749
  n-local   -17.92760   -19.16652   -20.07884     1.19155     0.00161    -0.00191
  augment    -2.25858    -2.25749    -2.18059    -0.04214     0.00007     0.00002
  Kinetic   439.29269   447.97907   528.05646   -14.78005     0.02647    -0.01414
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25332    -0.20646    -0.00134     0.05658    -0.00022     0.00033
  -------------------------------------------------------------------------------------
  Total     -32.77238   -24.16501    -0.12312    -5.34230    -0.00030     0.00049
  in kB     -93.70443   -69.09383    -0.35203   -15.27496    -0.00086     0.00141
  external pressure =      -54.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.37 kB
  Total+kin.   -93.682     -69.086      -0.351     -15.275      -0.002       0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13737391 eV

  energy  without entropy=      -67.14762587  energy(sigma->0) =      -67.13993690
  enthalpy is  TOTEN    =       -67.13733894 eV   P V=        0.00003497

 d Force = 0.2689022E-04[-0.116E-03, 0.170E-03]  d Energy = 0.2853595E-04-0.165E-05
 d Force =-0.3006912E+00[-0.301E+00,-0.300E+00]  d Ewald  =-0.3006910E+00-0.256E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.137339  see above
  kinetic energy EKIN   =         0.005263
  kin. lattice  EKIN_LAT=         0.000000  (temperature    5.09 K)
  nose potential ES     =         4.191649
  nose kinetic   EPS    =         1.163049
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777378 eV

  maximum distance moved by ions :      0.36E-03

    WAVPRE:  cpu time    0.0360: real time    0.0360
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time    4.6248: real time    4.6251


--------------------------------------- Iteration    453(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1597: real time    0.1597
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6531: real time    0.6532
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0529: real time    0.0529
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8740: real time    0.8741

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.5191794E-04  (-0.1802080E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6176575 magnetization 

  free energy =  -0.666089400810E+02  energy without entropy=  -0.666191424939E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1551: real time    0.1551
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7086: real time    0.7087
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0529: real time    0.0529
    MIXING:  cpu time    0.0270: real time    0.0270
    --------------------------------------------
      LOOP:  cpu time    0.9456: real time    0.9456

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.1211429E-04  (-0.3110361E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6176894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6261
  0.6595  0.6595  2.8948  2.5716  2.5716  1.7305  1.7305  2.1237  2.1237  2.6442
  2.5676  2.5676  2.4548  2.4548  2.4455  2.4455  2.2669  2.2398  2.2398  2.0974
  2.0974  0.2763  0.2763  0.4039  1.5506  1.5506  0.8007  0.8007  1.0895  1.0895
  0.6098  0.7501  0.7501  0.9317  1.1591  1.2873  1.2528

  free energy =  -0.666089521953E+02  energy without entropy=  -0.666191333841E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1572
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7670: real time    0.7672
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    1.0125: real time    1.0128

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.2316443E-05  (-0.1920503E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6176932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6299
  0.6940  0.6940  0.3133  0.7087  0.7087  0.4221  1.5611  1.5611  0.6182  0.6182
  0.8161  0.8161  1.0309  1.0309  0.9304  2.8803  2.5853  2.5853  1.3088  1.3088
  1.2855  1.3529  1.6718  1.6718  2.1314  2.1314  2.6419  2.5574  2.5574  2.5295
  2.5295  2.4120  2.4120  2.2413  2.2413  2.2539  2.0615  2.0615

  free energy =  -0.666089545118E+02  energy without entropy=  -0.666191358118E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1578
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5271: real time    0.5271
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6869: real time    0.6869

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.8717666E-06  (-0.4747516E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6176932 magnetization 

  free energy =  -0.666089553835E+02  energy without entropy=  -0.666191360516E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0551: real time    0.0551
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1646: real time    0.1646
    STRESS:  cpu time    0.4362: real time    0.4362
    FORCOR:  cpu time    0.1765: real time    0.1765
    FORHAR:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0281: real time    0.0281
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52825

 E6    (eV) :    -0.3639
 E8    (eV) :    -0.1644
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4762.80305  4781.61480 -5631.82645   131.72093    -0.52402     0.45396
  Hartree  4723.24329  4736.27676 -4574.12882    67.34903    -0.23827     0.21432
  E(xc)    -113.55868  -113.66248  -117.76631     0.48865    -0.00134     0.00119
  Local   -9833.47739 -9864.12950  9808.39844  -191.37973     0.73680    -0.65585
  n-local   -17.93728   -19.17803   -20.08516     1.19231     0.00169    -0.00174
  augment    -2.25945    -2.25823    -2.18128    -0.04193     0.00007     0.00004
  Kinetic   439.31078   448.05245   528.08485   -14.72967     0.02493    -0.01183
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25238    -0.20390    -0.00134     0.05750    -0.00019     0.00032
  -------------------------------------------------------------------------------------
  Total     -32.74571   -24.10577    -0.12371    -5.34291    -0.00033     0.00041
  in kB     -93.62818   -68.92444    -0.35371   -15.27673    -0.00094     0.00117
  external pressure =      -54.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.29 kB
  Total+kin.   -93.607     -68.917      -0.353     -15.277      -0.002      -0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13720949 eV

  energy  without entropy=      -67.14739015  energy(sigma->0) =      -67.13975465
  enthalpy is  TOTEN    =       -67.13717451 eV   P V=        0.00003497

 d Force =-0.1653976E-03[-0.305E-03,-0.262E-04]  d Energy =-0.1644250E-03-0.973E-06
 d Force =-0.2767965E+00[-0.277E+00,-0.276E+00]  d Ewald  =-0.2767961E+00-0.425E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1672: real time    0.1672


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.137175  see above
  kinetic energy EKIN   =         0.004933
  kin. lattice  EKIN_LAT=         0.000000  (temperature    4.77 K)
  nose potential ES     =         4.201702
  nose kinetic   EPS    =         1.153163
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777377 eV

  maximum distance moved by ions :      0.35E-03

    WAVPRE:  cpu time    0.0369: real time    0.0369
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0382: real time    0.0382
     LOOP+:  cpu time    4.6849: real time    4.6854


--------------------------------------- Iteration    454(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1664: real time    0.1664
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6604: real time    0.6604
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.8904: real time    0.8904

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.2353502E-03  (-0.1630179E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6178052 magnetization 

  free energy =  -0.666087191616E+02  energy without entropy=  -0.666188701027E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1615: real time    0.1615
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7414: real time    0.7415
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0526: real time    0.0526
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    0.9856: real time    0.9857

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.1186857E-04  (-0.2765843E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6178344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6320
  0.5305  0.5305  0.3410  0.5053  0.5053  0.4601  0.8054  0.8054  1.4598  1.4598
  0.8404  0.8404  1.0268  1.0268  1.1183  1.4647  1.4647  1.3353  2.8421  2.8421
  2.3673  2.3673  2.6686  2.6686  2.6028  2.3858  2.3858  2.4404  2.4404  2.1636
  2.1636  1.9939  1.9939  2.1692  2.1057

  free energy =  -0.666087310302E+02  energy without entropy=  -0.666188604644E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7098: real time    0.7099
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0533: real time    0.0533
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    0.9493: real time    0.9493

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.2675493E-05  (-0.1696970E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6178376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6193
  0.4901  0.4901  1.0947  1.0947  0.3441  0.4505  0.5321  0.6519  0.6519  0.7493
  0.7779  1.3825  1.3825  1.0908  1.0908  1.2017  1.2017  1.5574  1.5574  2.7297
  2.7297  2.7611  2.7611  2.4064  2.4064  2.6207  1.8897  1.8897  2.4102  2.4102
  2.3702  2.3702  2.2385  2.2385  2.1548  2.1138

  free energy =  -0.666087337057E+02  energy without entropy=  -0.666188629364E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5331: real time    0.5332
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6964: real time    0.6965

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.3071700E-06  (-0.4140161E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6178376 magnetization 

  free energy =  -0.666087340128E+02  energy without entropy=  -0.666188630560E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0539: real time    0.0540
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1651: real time    0.1651
    STRESS:  cpu time    0.4388: real time    0.4389
    FORCOR:  cpu time    0.1660: real time    0.1660
    FORHAR:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0260: real time    0.0260
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52814

 E6    (eV) :    -0.3638
 E8    (eV) :    -0.1644
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4762.96123  4781.70314 -5631.82680   131.51236    -0.48373     0.42031
  Hartree  4723.32076  4736.37224 -4574.06637    67.36777    -0.21917     0.20052
  E(xc)    -113.56377  -113.66785  -117.77162     0.48773    -0.00124     0.00110
  Local   -9833.69671 -9864.30584  9808.32185  -191.23335     0.67891    -0.61086
  n-local   -17.94593   -19.18859   -20.09112     1.19327     0.00175    -0.00157
  augment    -2.26025    -2.25894    -2.18191    -0.04176     0.00006     0.00005
  Kinetic   439.33090   448.11519   528.11150   -14.68915     0.02326    -0.00954
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25162    -0.20157    -0.00134     0.05830    -0.00016     0.00031
  -------------------------------------------------------------------------------------
  Total     -32.72305   -24.04989    -0.12346    -5.34482    -0.00031     0.00033
  in kB     -93.56339   -68.76464    -0.35301   -15.28219    -0.00089     0.00096
  external pressure =      -54.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.22 kB
  Total+kin.   -93.544     -68.758      -0.352     -15.283      -0.002      -0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13687442 eV

  energy  without entropy=      -67.14700346  energy(sigma->0) =      -67.13940668
  enthalpy is  TOTEN    =       -67.13683945 eV   P V=        0.00003497

 d Force =-0.3374141E-03[-0.467E-03,-0.207E-03]  d Energy =-0.3350657E-03-0.235E-05
 d Force =-0.2461503E+00[-0.246E+00,-0.246E+00]  d Ewald  =-0.2461502E+00-0.182E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1606


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136839  see above
  kinetic energy EKIN   =         0.004446
  kin. lattice  EKIN_LAT=         0.000000  (temperature    4.30 K)
  nose potential ES     =         4.211712
  nose kinetic   EPS    =         1.143306
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777375 eV

  maximum distance moved by ions :      0.34E-03

    WAVPRE:  cpu time    0.0362: real time    0.0362
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    4.6682: real time    4.6685


--------------------------------------- Iteration    455(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1652: real time    0.1653
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6443: real time    0.6443
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0528: real time    0.0528
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8707: real time    0.8707

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.3806546E-03  (-0.1414910E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6179383 magnetization 

  free energy =  -0.666083530511E+02  energy without entropy=  -0.666184718906E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7716: real time    0.7720
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0298: real time    0.0298
    --------------------------------------------
      LOOP:  cpu time    1.0155: real time    1.0159

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.1062811E-04  (-0.2349308E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6179634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6169
  3.0550  3.0550  0.7222  0.7222  1.2945  1.2945  0.2840  0.5984  0.5984  0.4428
  0.5290  0.5290  1.2210  1.2210  0.7735  0.9231  0.9231  0.9392  1.1119  1.3701
  1.3701  1.7069  1.7069  2.7803  2.6252  2.6252  1.7596  1.9596  2.5323  2.2269
  2.2269  2.4113  2.4113  2.3753  2.3753  2.2953  2.2953  2.1506

  free energy =  -0.666083636792E+02  energy without entropy=  -0.666184619297E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1557: real time    0.1557
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7189: real time    0.7189
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0322: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time    0.9614: real time    0.9615

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.1778731E-05  (-0.1432872E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6179653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5944
  3.0439  3.0439  0.6224  0.6224  0.7826  0.7826  0.2860  1.2368  1.2368  2.8595
  0.4429  0.5918  0.5918  0.8456  0.8456  0.7315  0.9501  0.9501  1.3325  1.3325
  1.1066  1.7028  1.7028  1.3326  1.5128  1.5128  2.4690  2.4690  2.5902  2.4081
  2.4081  2.4362  2.4362  2.2673  2.2673  2.2781  1.9554  2.1402  2.0551

  free energy =  -0.666083654579E+02  energy without entropy=  -0.666184629344E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1598
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.5265: real time    0.5265
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6882: real time    0.6882

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1685917E-06  (-0.3583310E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6179653 magnetization 

  free energy =  -0.666083656265E+02  energy without entropy=  -0.666184626176E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0531: real time    0.0531
    FORLOC:  cpu time    0.0128: real time    0.0128
    FORNL :  cpu time    0.1650: real time    0.1650
    STRESS:  cpu time    0.4419: real time    0.4419
    FORCOR:  cpu time    0.1714: real time    0.1714
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0271: real time    0.0271
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52804

 E6    (eV) :    -0.3637
 E8    (eV) :    -0.1643
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4763.05222  4781.82208 -5631.82714   131.35813    -0.44085     0.38467
  Hartree  4723.37889  4736.46161 -4574.01376    67.38827    -0.19900     0.18569
  E(xc)    -113.56839  -113.67239  -117.77626     0.48702    -0.00113     0.00101
  Local   -9833.83743 -9864.50085  9808.25676  -191.13340     0.61755    -0.56278
  n-local   -17.95333   -19.19796   -20.09652     1.19441     0.00179    -0.00139
  augment    -2.26095    -2.25961    -2.18247    -0.04162     0.00006     0.00006
  Kinetic   439.35239   448.16572   528.13506   -14.65948     0.02144    -0.00728
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25107    -0.19953    -0.00134     0.05898    -0.00013     0.00029
  -------------------------------------------------------------------------------------
  Total     -32.70531   -23.99858    -0.12332    -5.34769    -0.00027     0.00028
  in kB     -93.51267   -68.61795    -0.35260   -15.29039    -0.00076     0.00079
  external pressure =      -54.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.15 kB
  Total+kin.   -93.495     -68.612      -0.352     -15.292      -0.002      -0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13641009 eV

  energy  without entropy=      -67.14650708  energy(sigma->0) =      -67.13893434
  enthalpy is  TOTEN    =       -67.13637512 eV   P V=        0.00003497

 d Force =-0.4656240E-03[-0.581E-03,-0.351E-03]  d Energy =-0.4643257E-03-0.130E-05
 d Force =-0.2095988E+00[-0.210E+00,-0.209E+00]  d Ewald  =-0.2095987E+00-0.110E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1556: real time    0.1556


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136375  see above
  kinetic energy EKIN   =         0.003851
  kin. lattice  EKIN_LAT=         0.000000  (temperature    3.72 K)
  nose potential ES     =         4.221679
  nose kinetic   EPS    =         1.133474
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777372 eV

  maximum distance moved by ions :      0.31E-03

    WAVPRE:  cpu time    0.0352: real time    0.0352
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    4.6854: real time    4.6859


--------------------------------------- Iteration    456(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1569
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6396: real time    0.6396
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0529: real time    0.0529
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8576: real time    0.8576

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.4665118E-03  (-0.1178438E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6180537 magnetization 

  free energy =  -0.666078989462E+02  energy without entropy=  -0.666180028770E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1563: real time    0.1563
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6925: real time    0.6925
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0526: real time    0.0526
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    0.9284: real time    0.9284

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.7975110E-05  (-0.1913556E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6180727 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5830
  3.0126  3.0126  0.6310  0.6310  0.2562  1.1421  1.1421  0.4132  0.5640  0.5640
  0.7953  0.7953  0.7306  0.7306  1.6230  1.6230  0.8505  1.2352  1.2352  1.4389
  1.4389  2.5049  2.5049  2.6083  2.6083  2.1923  2.1923  2.4763  2.3131  2.3131
  1.6028  1.9912  1.9912  1.8459  1.8459  2.1331

  free energy =  -0.666079069213E+02  energy without entropy=  -0.666179915951E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1556: real time    0.1556
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7480: real time    0.7480
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.9845: real time    0.9845

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.1186582E-05  (-0.1176198E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6180737 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5793
  3.1542  3.1542  0.6328  0.6328  1.7255  1.7255  0.9709  0.9709  0.3944  0.4387
  0.5505  0.5505  0.8480  0.8480  0.7430  0.7430  0.7350  1.2972  1.2972  0.8894
  1.3415  1.3415  2.6335  2.4786  2.4786  1.6863  2.1867  2.1867  2.4782  2.4782
  1.9575  1.9575  2.3432  2.3432  2.0008  2.0443  2.1970

  free energy =  -0.666079081079E+02  energy without entropy=  -0.666179917831E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1594
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5021: real time    0.5021
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6634: real time    0.6634

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.5228626E-06  (-0.2856304E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6180737 magnetization 

  free energy =  -0.666079086307E+02  energy without entropy=  -0.666179919007E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0527: real time    0.0526
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1658: real time    0.1658
    STRESS:  cpu time    0.4540: real time    0.4540
    FORCOR:  cpu time    0.1691: real time    0.1691
    FORHAR:  cpu time    0.0422: real time    0.0422
    MIXING:  cpu time    0.0267: real time    0.0267
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52797

 E6    (eV) :    -0.3637
 E8    (eV) :    -0.1643
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4763.07356  4781.96930 -5631.82747   131.26171    -0.39573     0.34730
  Hartree  4723.41595  4736.54320 -4573.97195    67.41059    -0.17791     0.16989
  E(xc)    -113.57244  -113.67600  -117.78015     0.48654    -0.00102     0.00091
  Local   -9833.89548 -9864.71082  9808.20439  -191.08281     0.55320    -0.51190
  n-local   -17.95933   -19.20595   -20.10120     1.19570     0.00182    -0.00120
  augment    -2.26152    -2.26021    -2.18294    -0.04153     0.00006     0.00007
  Kinetic   439.37491   448.20313   528.15476   -14.64157     0.01947    -0.00511
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25075    -0.19786    -0.00134     0.05950    -0.00010     0.00028
  -------------------------------------------------------------------------------------
  Total     -32.69275   -23.95285    -0.12356    -5.35187    -0.00021     0.00024
  in kB     -93.47675   -68.48718    -0.35328   -15.30234    -0.00061     0.00070
  external pressure =      -54.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.10 kB
  Total+kin.   -93.462     -68.482      -0.353     -15.303      -0.001      -0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13587783 eV

  energy  without entropy=      -67.14596110  energy(sigma->0) =      -67.13839865
  enthalpy is  TOTEN    =       -67.13584285 eV   P V=        0.00003497

 d Force =-0.5322751E-03[-0.629E-03,-0.435E-03]  d Energy =-0.5322662E-03-0.890E-08
 d Force =-0.1682299E+00[-0.168E+00,-0.168E+00]  d Ewald  =-0.1682301E+00 0.152E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1549: real time    0.1549


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.135843  see above
  kinetic energy EKIN   =         0.003210
  kin. lattice  EKIN_LAT=         0.000000  (temperature    3.10 K)
  nose potential ES     =         4.231603
  nose kinetic   EPS    =         1.123664
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777367 eV

  maximum distance moved by ions :      0.28E-03

    WAVPRE:  cpu time    0.0360: real time    0.0360
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0387: real time    0.0387
     LOOP+:  cpu time    4.5937: real time    4.5938


--------------------------------------- Iteration    457(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1577: real time    0.1578
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6581: real time    0.6582
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0526: real time    0.0526
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8769: real time    0.8770

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.4835354E-03  (-0.9460477E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6181491 magnetization 

  free energy =  -0.666074245724E+02  energy without entropy=  -0.666175291054E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1645: real time    0.1645
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7238: real time    0.7238
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0524: real time    0.0524
    MIXING:  cpu time    0.0287: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time    0.9715: real time    0.9715

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.5931438E-05  (-0.1507888E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6181608 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5946
  3.9242  3.0804  0.6087  0.6087  1.7334  1.7334  0.3468  0.3628  1.1242  1.1242
  0.5386  0.6251  0.6251  0.7113  0.7113  0.7246  1.0212  1.0212  1.4863  1.4863
  0.8923  1.2171  1.2171  1.4453  2.6658  2.6658  2.2675  2.2675  1.8672  1.8672
  2.4155  2.4155  2.4135  2.4135  2.2788  2.2788  1.9376  1.9376  2.1284

  free energy =  -0.666074305039E+02  energy without entropy=  -0.666175169770E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1563: real time    0.1563
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6897: real time    0.6897
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0526: real time    0.0526
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9281: real time    0.9281

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.1826496E-05  (-0.8219217E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6181610 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6059
  4.0821  0.8050  0.8050  0.6619  0.6619  0.3994  0.5184  0.5184  0.4748  0.8763
  0.8763  0.6911  2.4533  2.4533  0.9305  0.9305  1.1187  1.1187  1.5981  1.5981
  1.6487  1.6487  1.3948  2.6808  2.6808  2.6099  2.3609  2.3609  2.0120  2.0120
  2.0130  2.3156  2.3156  2.3715  2.2103

  free energy =  -0.666074323304E+02  energy without entropy=  -0.666175174030E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5333: real time    0.5334
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6925: real time    0.6926

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.3660793E-06  (-0.2672376E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6181610 magnetization 

  free energy =  -0.666074326965E+02  energy without entropy=  -0.666175173398E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0545: real time    0.0545
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1751: real time    0.1751
    STRESS:  cpu time    0.4431: real time    0.4431
    FORCOR:  cpu time    0.1688: real time    0.1688
    FORHAR:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0250: real time    0.0250
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52792

 E6    (eV) :    -0.3636
 E8    (eV) :    -0.1643
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4763.02525  4782.14121 -5631.82780   131.22432    -0.34875     0.30845
  Hartree  4723.43222  4736.61670 -4573.94279    67.43364    -0.15610     0.15323
  E(xc)    -113.57572  -113.67851  -117.78308     0.48625    -0.00090     0.00081
  Local   -9833.87105 -9864.93240  9808.16696  -191.08164     0.48642    -0.45856
  n-local   -17.96388   -19.21242   -20.10513     1.19713     0.00181    -0.00100
  augment    -2.26196    -2.26074    -2.18331    -0.04149     0.00005     0.00008
  Kinetic   439.39825   448.22698   528.17084   -14.63600     0.01738    -0.00303
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25066    -0.19658    -0.00134     0.05987    -0.00007     0.00026
  -------------------------------------------------------------------------------------
  Total     -32.68519   -23.91340    -0.12328    -5.35792    -0.00015     0.00023
  in kB     -93.45515   -68.37439    -0.35249   -15.31963    -0.00043     0.00067
  external pressure =      -54.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.06 kB
  Total+kin.   -93.444     -68.370      -0.352     -15.320      -0.001      -0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13534939 eV

  energy  without entropy=      -67.14543404  energy(sigma->0) =      -67.13787055
  enthalpy is  TOTEN    =       -67.13531442 eV   P V=        0.00003497

 d Force =-0.5294742E-03[-0.608E-03,-0.451E-03]  d Energy =-0.5284336E-03-0.104E-05
 d Force =-0.1232749E+00[-0.123E+00,-0.123E+00]  d Ewald  =-0.1232749E+00 0.156E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1566: real time    0.1566


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.135314  see above
  kinetic energy EKIN   =         0.002592
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.51 K)
  nose potential ES     =         4.241483
  nose kinetic   EPS    =         1.113876
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777364 eV

  maximum distance moved by ions :      0.23E-03

    WAVPRE:  cpu time    0.0359: real time    0.0359
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0404: real time    0.0404
     LOOP+:  cpu time    4.6306: real time    4.6308


--------------------------------------- Iteration    458(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6552: real time    0.6552
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8775: real time    0.8775

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.4348833E-03  (-0.7437581E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6182237 magnetization 

  free energy =  -0.666069974471E+02  energy without entropy=  -0.666171160886E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1858: real time    0.1858
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7304: real time    0.7304
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.9984: real time    0.9985

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.5035466E-05  (-0.1167727E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6182269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6053
  4.3948  2.4820  2.4820  2.6992  2.6992  2.5818  2.4768  2.4768  2.2170  2.2170
  2.3510  2.1015  2.1015  2.1762  2.1762  1.4899  1.4899  1.9167  1.7934  1.6341
  0.9748  0.9748  0.6307  0.6307  0.2991  0.2991  0.9339  0.9339  1.3215  1.1177
  1.1177  0.6840  0.6840  1.0297  0.4846  0.7212  0.6012

  free energy =  -0.666070024826E+02  energy without entropy=  -0.666171051894E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1582: real time    0.1583
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6828: real time    0.6828
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0286: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time    0.9269: real time    0.9270

 eigenvalue-minimisations  :   198
 total energy-change (2. order) :-0.7545341E-06  (-0.5956578E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6182269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5889
  4.3990  2.5858  2.5858  0.4222  0.4222  0.2942  0.7034  0.7034  0.9083  0.9083
  0.4906  0.4906  0.9369  0.9369  0.5598  0.6940  0.6940  1.5712  1.5712  0.9190
  2.7325  2.7325  2.3283  2.3283  2.5662  2.5662  1.0607  1.2890  1.2890  2.3697
  2.3697  2.1406  2.1406  1.6161  1.7772  1.9417  2.2186  2.1144

  free energy =  -0.666070032371E+02  energy without entropy=  -0.666171058332E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1638: real time    0.1638
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5984: real time    0.5984
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7643: real time    0.7643

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.2599199E-07  (-0.2636214E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6182269 magnetization 

  free energy =  -0.666070032111E+02  energy without entropy=  -0.666171064172E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0544: real time    0.0544
    FORLOC:  cpu time    0.0119: real time    0.0120
    FORNL :  cpu time    0.1617: real time    0.1617
    STRESS:  cpu time    0.4543: real time    0.4543
    FORCOR:  cpu time    0.1696: real time    0.1696
    FORHAR:  cpu time    0.0432: real time    0.0432
    MIXING:  cpu time    0.0286: real time    0.0286
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52789

 E6    (eV) :    -0.3636
 E8    (eV) :    -0.1643
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4762.90970  4782.33309 -5631.82812   131.24488    -0.30028     0.26841
  Hartree  4723.42767  4736.67903 -4573.92712    67.45507    -0.13374     0.13579
  E(xc)    -113.57822  -113.67993  -117.78506     0.48622    -0.00078     0.00070
  Local   -9833.76684 -9865.15813  9808.14575  -191.12541     0.41775    -0.40311
  n-local   -17.96681   -19.21736   -20.10837     1.19860     0.00179    -0.00081
  augment    -2.26226    -2.26118    -2.18357    -0.04149     0.00005     0.00008
  Kinetic   439.42033   448.23689   528.18307   -14.64174     0.01516    -0.00106
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25082    -0.19574    -0.00134     0.06006    -0.00004     0.00024
  -------------------------------------------------------------------------------------
  Total     -32.68490   -23.88098    -0.12241    -5.36382    -0.00010     0.00025
  in kB     -93.45430   -68.28170    -0.35000   -15.33652    -0.00027     0.00070
  external pressure =      -54.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -54.02 kB
  Total+kin.   -93.445     -68.278      -0.349     -15.336      -0.001      -0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13489140 eV

  energy  without entropy=      -67.14499460  energy(sigma->0) =      -67.13741720
  enthalpy is  TOTEN    =       -67.13485642 eV   P V=        0.00003497

 d Force =-0.4583997E-03[-0.519E-03,-0.398E-03]  d Energy =-0.4579975E-03-0.402E-06
 d Force =-0.7600742E-01[-0.760E-01,-0.760E-01]  d Ewald  =-0.7600746E-01 0.432E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1570


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.134856  see above
  kinetic energy EKIN   =         0.002063
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.00 K)
  nose potential ES     =         4.251320
  nose kinetic   EPS    =         1.104112
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777361 eV

  maximum distance moved by ions :      0.19E-03

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    4.7292: real time    4.7293


--------------------------------------- Iteration    459(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6578: real time    0.6578
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0133: real time    0.0133
    --------------------------------------------
      LOOP:  cpu time    0.8876: real time    0.8876

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.3308369E-03  (-0.5928152E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6182729 magnetization 

  free energy =  -0.666066724002E+02  energy without entropy=  -0.666168178806E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1623
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7117: real time    0.7118
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    0.9587: real time    0.9588

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.3719108E-05  (-0.9148620E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6182665 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5935
  3.7229  2.9753  2.9753  2.8904  0.8545  0.8545  0.4808  0.4808  0.3113  0.4279
  0.4279  0.4289  1.0320  1.0320  2.5238  2.5238  2.4768  2.4768  2.0636  2.0636
  2.3372  2.2363  2.2363  2.1747  1.4615  1.4615  1.7102  1.7102  0.6308  0.8680
  0.8680  1.4537  1.2892  1.2892  1.0220

  free energy =  -0.666066761193E+02  energy without entropy=  -0.666168100748E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1582: real time    0.1583
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6511: real time    0.6512
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0253: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    0.8920: real time    0.8921

 eigenvalue-minimisations  :   186
 total energy-change (2. order) :-0.8002376E-06  (-0.5207028E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6182667 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5850
  3.9509  2.8575  2.8575  2.9753  2.5374  2.5374  2.4795  2.4795  2.0742  2.0742
  2.3381  2.2611  2.2611  2.1695  1.1631  1.1631  1.5134  1.5134  1.7938  1.7938
  0.8241  0.8241  0.5127  0.5127  0.3228  0.4539  0.4539  0.4003  0.4668  0.6431
  0.8237  0.9908  0.9908  1.2327  1.3939  1.4215

  free energy =  -0.666066769195E+02  energy without entropy=  -0.666168110963E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1606
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5361: real time    0.5361
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6986: real time    0.6986

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1158278E-06  (-0.2402778E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6182667 magnetization 

  free energy =  -0.666066770354E+02  energy without entropy=  -0.666168107984E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0543: real time    0.0543
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1628: real time    0.1628
    STRESS:  cpu time    0.4430: real time    0.4430
    FORCOR:  cpu time    0.1791: real time    0.1791
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0257: real time    0.0257
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52788

 E6    (eV) :    -0.3636
 E8    (eV) :    -0.1643
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4762.73186  4782.53916 -5631.82844   131.32006    -0.25074     0.22743
  Hartree  4723.40118  4736.72825 -4573.92337    67.47527    -0.11099     0.11767
  E(xc)    -113.57997  -113.68032  -117.78611     0.48641    -0.00066     0.00060
  Local   -9833.58583 -9865.38137  9808.13883  -191.21184     0.34772    -0.34590
  n-local   -17.96800   -19.22056   -20.11056     1.20007     0.00174    -0.00063
  augment    -2.26241    -2.26153    -2.18373    -0.04155     0.00005     0.00009
  Kinetic   439.44076   448.23291   528.18985   -14.65857     0.01284     0.00079
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25122    -0.19534    -0.00134     0.06008    -0.00001     0.00022
  -------------------------------------------------------------------------------------
  Total     -32.69128   -23.85645    -0.12252    -5.37007    -0.00005     0.00027
  in kB     -93.47255   -68.21155    -0.35031   -15.35437    -0.00015     0.00077
  external pressure =      -54.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -54.01 kB
  Total+kin.   -93.466     -68.208      -0.350     -15.354      -0.000      -0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13456093 eV

  energy  without entropy=      -67.14469470  energy(sigma->0) =      -67.13709438
  enthalpy is  TOTEN    =       -67.13452596 eV   P V=        0.00003497

 d Force =-0.3312000E-03[-0.379E-03,-0.284E-03]  d Energy =-0.3304617E-03-0.738E-06
 d Force =-0.2790563E-01[-0.279E-01,-0.279E-01]  d Ewald  =-0.2790568E-01 0.442E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1579


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.134526  see above
  kinetic energy EKIN   =         0.001675
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.62 K)
  nose potential ES     =         4.261114
  nose kinetic   EPS    =         1.094377
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777360 eV

  maximum distance moved by ions :      0.15E-03

    WAVPRE:  cpu time    0.0358: real time    0.0358
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    4.5951: real time    4.5953


--------------------------------------- Iteration    460(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1626: real time    0.1626
    SETDIJ:  cpu time    0.0018: real time    0.0019
     EDDAV:  cpu time    0.6346: real time    0.6347
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.8618: real time    0.8618

 eigenvalue-minimisations  :   182
 total energy-change (2. order) : 0.1908926E-03  (-0.5063049E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6182951 magnetization 

  free energy =  -0.666064860269E+02  energy without entropy=  -0.666166672967E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1648: real time    0.1648
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7431: real time    0.7431
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.9925: real time    0.9925

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.3297856E-05  (-0.7896998E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6182826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5530
  3.8685  2.9901  2.8714  2.8714  2.5367  2.5367  2.5132  2.5132  2.3133  2.3133
  2.3468  2.0661  2.0661  1.2129  1.2129  1.5204  1.5204  2.1394  1.8473  1.8473
  0.1539  0.5919  0.5919  0.8786  0.8786  0.4678  0.4678  0.3794  0.4407  0.6858
  0.6858  0.7180  0.9685  0.9685  0.9867  1.2574  1.4232  1.3601

  free energy =  -0.666064893248E+02  energy without entropy=  -0.666166640308E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6536: real time    0.6536
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0339: real time    0.0339
    --------------------------------------------
      LOOP:  cpu time    0.9015: real time    0.9015

 eigenvalue-minimisations  :   190
 total energy-change (2. order) :-0.5527495E-06  (-0.4034758E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6182825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5347
  3.9133  2.8994  2.8994  2.9865  2.5161  2.5161  2.5182  2.5182  2.3535  2.3073
  2.3073  2.0681  2.0681  1.2290  1.2290  2.1404  1.5029  1.5029  1.8420  1.8420
  0.7165  0.7165  0.1414  0.8829  0.8829  0.3799  0.4546  0.4546  0.5754  0.5754
  0.5468  0.6977  0.6977  0.9636  0.9636  0.9288  1.2478  1.4635  1.4032

  free energy =  -0.666064898775E+02  energy without entropy=  -0.666166639786E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5135: real time    0.5135
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6739: real time    0.6739

 eigenvalue-minimisations  :   130
 total energy-change (2. order) : 0.5147967E-07  (-0.1889317E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6182825 magnetization 

  free energy =  -0.666064898260E+02  energy without entropy=  -0.666166644523E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0550: real time    0.0550
    FORLOC:  cpu time    0.0127: real time    0.0128
    FORNL :  cpu time    0.1675: real time    0.1675
    STRESS:  cpu time    0.4418: real time    0.4418
    FORCOR:  cpu time    0.1686: real time    0.1686
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0277: real time    0.0277
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52790

 E6    (eV) :    -0.3636
 E8    (eV) :    -0.1643
 % E8        : 31.12
    FORVDW:  cpu time    0.0055: real time    0.0055

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4762.49888  4782.75287 -5631.82875   131.44440    -0.20051     0.18578
  Hartree  4723.35517  4736.76441 -4573.93214    67.49340    -0.08805     0.09899
  E(xc)    -113.58087  -113.67965  -117.78620     0.48680    -0.00053     0.00048
  Local   -9833.33663 -9865.59677  9808.14719  -191.33564     0.27691    -0.28728
  n-local   -17.96757   -19.22213   -20.11187     1.20152     0.00166    -0.00044
  augment    -2.26240    -2.26177    -2.18377    -0.04164     0.00004     0.00009
  Kinetic   439.45915   448.21604   528.19210   -14.68561     0.01047     0.00245
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25185    -0.19537    -0.00134     0.05994     0.00002     0.00020
  -------------------------------------------------------------------------------------
  Total     -32.70377   -23.84002    -0.12243    -5.37683     0.00001     0.00028
  in kB     -93.50827   -68.16460    -0.35005   -15.37369     0.00002     0.00081
  external pressure =      -54.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -54.00 kB
  Total+kin.   -93.503     -68.162      -0.349     -15.373      -0.000      -0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13439291 eV

  energy  without entropy=      -67.14456754  energy(sigma->0) =      -67.13693657
  enthalpy is  TOTEN    =       -67.13435794 eV   P V=        0.00003497

 d Force =-0.1684395E-03[-0.209E-03,-0.128E-03]  d Energy =-0.1680219E-03-0.418E-06
 d Force = 0.1957963E-01[ 0.196E-01, 0.196E-01]  d Ewald  = 0.1957960E-01 0.293E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1673: real time    0.1673


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.134358  see above
  kinetic energy EKIN   =         0.001458
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.41 K)
  nose potential ES     =         4.270865
  nose kinetic   EPS    =         1.084675
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777360 eV

  maximum distance moved by ions :      0.15E-03


 mean value of Nose-termostat <S>:     6.828 mean value of <T> :     3.375
 mean temperature <T/S>/<1/S>  :     3.384

    WAVPRE:  cpu time    0.0375: real time    0.0375
    FEWALD:  cpu time    0.0008: real time    0.0008
    ORTHCH:  cpu time    0.0423: real time    0.0423
     LOOP+:  cpu time    4.6012: real time    4.6013


--------------------------------------- Iteration    461(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1641: real time    0.1641
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.6657: real time    0.6657
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0565: real time    0.0566
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8952: real time    0.8953

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.3924049E-04  (-0.4882032E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6182901 magnetization 

  free energy =  -0.666064506370E+02  energy without entropy=  -0.666166763298E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1733: real time    0.1736
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6677: real time    0.6680
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0522: real time    0.0522
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    0.9234: real time    0.9240

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.3529420E-05  (-0.7925157E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6182748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5209
  2.9030  2.9030  2.3403  2.3403  2.7868  2.5312  2.5312  2.5190  1.3931  1.3931
  2.3394  2.3394  2.1816  2.1816  1.9688  1.7344  1.7344  0.7671  0.7671  1.7565
  0.2207  1.0455  1.0455  0.4323  0.4323  0.4049  0.9679  0.9679  1.3611  1.3611
  1.2694  1.0997  0.7454  0.7454  0.5362  0.7072

  free energy =  -0.666064541664E+02  energy without entropy=  -0.666166788287E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1628: real time    0.1630
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6895: real time    0.6895
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    0.9343: real time    0.9346

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.5743232E-06  (-0.4533378E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6182732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4963
  2.9101  2.9101  2.7865  2.3065  2.3065  2.5200  2.5200  2.4838  2.4029  2.4029
  2.1506  2.1506  1.4182  1.4182  1.9526  1.6852  1.6852  1.7607  0.7575  0.7575
  0.1474  1.0382  1.0382  0.7144  0.7144  0.4628  0.4628  0.4452  1.5550  0.5384
  0.7579  0.7579  1.1721  1.1721  1.1978  0.9513  0.9513

  free energy =  -0.666064547408E+02  energy without entropy=  -0.666166792775E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1708: real time    0.1709
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.5539: real time    0.5545
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7273: real time    0.7279

 eigenvalue-minimisations  :   142
 total energy-change (2. order) : 0.3534433E-06  (-0.2006714E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6182732 magnetization 

  free energy =  -0.666064543873E+02  energy without entropy=  -0.666166784069E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.0170: real time    0.0171
    FORNL :  cpu time    0.2106: real time    0.2110
    STRESS:  cpu time    0.4505: real time    0.4506
    FORCOR:  cpu time    0.1662: real time    0.1662
    FORHAR:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0288: real time    0.0288
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52794

 E6    (eV) :    -0.3637
 E8    (eV) :    -0.1643
 % E8        : 31.12
    FORVDW:  cpu time    0.0055: real time    0.0055

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4762.21985  4782.96716 -5631.82906   131.61061    -0.15001     0.14373
  Hartree  4723.29105  4736.78507 -4573.95222    67.50765    -0.06508     0.07985
  E(xc)    -113.58101  -113.67805  -117.78541     0.48739    -0.00040     0.00037
  Local   -9833.02895 -9865.79562  9808.16926  -191.48827     0.20587    -0.22763
  n-local   -17.96551   -19.22201   -20.11213     1.20288     0.00157    -0.00026
  augment    -2.26225    -2.26190    -2.18371    -0.04177     0.00004     0.00009
  Kinetic   439.47414   448.18698   528.18900   -14.72107     0.00800     0.00398
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25267    -0.19581    -0.00134     0.05964     0.00004     0.00017
  -------------------------------------------------------------------------------------
  Total     -32.72300   -23.83183    -0.12326    -5.38295     0.00002     0.00031
  in kB     -93.56325   -68.14117    -0.35244   -15.39120     0.00007     0.00088
  external pressure =      -54.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -54.02 kB
  Total+kin.   -93.558     -68.138      -0.352     -15.390      -0.000       0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13439845 eV

  energy  without entropy=      -67.14462247  energy(sigma->0) =      -67.13695445
  enthalpy is  TOTEN    =       -67.13436348 eV   P V=        0.00003497

 d Force = 0.5078561E-05[-0.345E-04, 0.446E-04]  d Energy = 0.5536551E-05-0.458E-06
 d Force = 0.6505401E-01[ 0.650E-01, 0.651E-01]  d Ewald  = 0.6505399E-01 0.144E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.134363  see above
  kinetic energy EKIN   =         0.001417
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.37 K)
  nose potential ES     =         4.280572
  nose kinetic   EPS    =         1.075013
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777361 eV

  maximum distance moved by ions :      0.16E-03

    WAVPRE:  cpu time    0.0358: real time    0.0359
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0367: real time    0.0367
     LOOP+:  cpu time    4.6973: real time    4.6996


--------------------------------------- Iteration    462(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1574
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6511: real time    0.6512
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8729: real time    0.8730

 eigenvalue-minimisations  :   182
 total energy-change (2. order) :-0.9935737E-04  (-0.5328907E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6182647 magnetization 

  free energy =  -0.666065540981E+02  energy without entropy=  -0.666168290381E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6857: real time    0.6857
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0308: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time    0.9310: real time    0.9310

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.1792608E-05  (-0.9299386E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6182455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4509
  2.9230  2.9230  2.7823  2.6400  2.5049  2.5049  2.1254  2.1254  2.2884  2.2884
  2.3743  2.1820  2.0424  1.4259  1.4259  1.7702  1.7702  1.7392  0.2369  0.2369
  0.6988  0.6988  1.5562  1.3429  1.3429  0.4532  0.4532  0.9849  0.9849  0.7838
  0.7838  0.4938  0.5671  0.5671  0.7506  0.7506  0.9794  0.9794  1.1043

  free energy =  -0.666065558907E+02  energy without entropy=  -0.666168343321E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7649: real time    0.7649
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    1.0089: real time    1.0089

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.2135698E-06  (-0.5527206E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6182415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4206
  2.9835  2.6817  2.5861  2.5861  2.4765  2.4765  2.3354  2.3084  2.1343  2.1343
  1.8193  1.8193  1.3009  1.3009  1.5486  1.5486  1.6614  1.6134  0.2849  0.2849
  0.6389  0.6389  1.0950  1.0950  1.1231  1.1231  0.9870  0.9870  0.5454  0.5454
  0.8186  0.6126  0.6126  0.5061  0.5061

  free energy =  -0.666065556772E+02  energy without entropy=  -0.666168343703E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1629: real time    0.1629
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5307: real time    0.5307
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6956: real time    0.6956

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.9922128E-06  (-0.2046193E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6182415 magnetization 

  free energy =  -0.666065566694E+02  energy without entropy=  -0.666168344405E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0554: real time    0.0554
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1655: real time    0.1655
    STRESS:  cpu time    0.4405: real time    0.4406
    FORCOR:  cpu time    0.1708: real time    0.1708
    FORHAR:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0245: real time    0.0245
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52800

 E6    (eV) :    -0.3637
 E8    (eV) :    -0.1643
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.90542  4783.17466 -5631.82936   131.80986    -0.09961     0.10153
  Hartree  4723.21263  4736.79173 -4573.98360    67.51789    -0.04223     0.06034
  E(xc)    -113.58029  -113.67548  -117.78368     0.48812    -0.00027     0.00026
  Local   -9832.67561 -9865.97376  9808.20526  -191.66269     0.13509    -0.16725
  n-local   -17.96200   -19.22042   -20.11153     1.20412     0.00144    -0.00008
  augment    -2.26196    -2.26191    -2.18355    -0.04194     0.00003     0.00009
  Kinetic   439.48589   448.14767   528.18173   -14.76373     0.00554     0.00531
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25367    -0.19662    -0.00134     0.05921     0.00006     0.00015
  -------------------------------------------------------------------------------------
  Total     -32.74724   -23.83178    -0.12372    -5.38917     0.00004     0.00033
  in kB     -93.63254   -68.14103    -0.35375   -15.40898     0.00012     0.00095
  external pressure =      -54.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -54.04 kB
  Total+kin.   -93.628     -68.138      -0.353     -15.408       0.000       0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13456097 eV

  energy  without entropy=      -67.14483874  energy(sigma->0) =      -67.13713041
  enthalpy is  TOTEN    =       -67.13452600 eV   P V=        0.00003497

 d Force = 0.1642290E-03[ 0.120E-03, 0.209E-03]  d Energy = 0.1625220E-03 0.171E-05
 d Force = 0.1072260E+00[ 0.107E+00, 0.107E+00]  d Ewald  = 0.1072260E+00 0.161E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1625: real time    0.1626


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.134526  see above
  kinetic energy EKIN   =         0.001533
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.48 K)
  nose potential ES     =         4.290236
  nose kinetic   EPS    =         1.065395
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777362 eV

  maximum distance moved by ions :      0.19E-03

    WAVPRE:  cpu time    0.0363: real time    0.0363
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0383: real time    0.0383
     LOOP+:  cpu time    4.6652: real time    4.6654


--------------------------------------- Iteration    463(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1617: real time    0.1617
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6666: real time    0.6668
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0544: real time    0.0547
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8910: real time    0.8915

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.2086596E-03  (-0.6260339E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6182175 magnetization 

  free energy =  -0.666067643368E+02  energy without entropy=  -0.666170916624E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1570
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7006: real time    0.7007
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0261: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    0.9395: real time    0.9396

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.1438143E-05  (-0.1156053E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6181937 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4106
  3.0745  2.6373  2.6373  2.2080  2.2080  2.4451  2.4451  2.4126  2.3240  2.1839
  2.0256  2.0256  1.8386  1.8386  1.2104  1.2104  1.6417  0.2519  0.2519  0.6166
  0.6166  1.1831  1.1831  1.0552  1.0552  1.3145  1.1198  1.1198  1.1015  0.5264
  0.5264  0.6731  0.6731  0.4820  0.8452  0.5420  0.6866

  free energy =  -0.666067657749E+02  energy without entropy=  -0.666171000500E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.7342: real time    0.7344
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0552
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.9765: real time    0.9769

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.5991060E-06  (-0.6590651E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6181888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4078
  3.0415  2.6427  2.6427  2.0968  2.0968  2.4281  2.4281  2.4377  2.2955  2.1677
  2.1677  2.0444  2.0444  0.6606  0.6606  1.6347  1.6347  1.6490  1.3488  1.3488
  1.1072  1.1072  0.4236  0.4236  1.0647  1.0647  0.4122  0.4122  0.7987  0.7987
  0.5287  0.5287  1.1021  1.1021  1.0978  0.8318  0.6911  0.5306

  free energy =  -0.666067663741E+02  energy without entropy=  -0.666170997060E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1579
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5379: real time    0.5383
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6978: real time    0.6982

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.8935790E-06  (-0.3743989E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6181888 magnetization 

  free energy =  -0.666067672676E+02  energy without entropy=  -0.666170988983E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0554: real time    0.0554
    FORLOC:  cpu time    0.0122: real time    0.0123
    FORNL :  cpu time    0.1656: real time    0.1656
    STRESS:  cpu time    0.4368: real time    0.4368
    FORCOR:  cpu time    0.1746: real time    0.1746
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0320: real time    0.0320
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52808

 E6    (eV) :    -0.3638
 E8    (eV) :    -0.1643
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.56728  4783.36806 -5631.82963   132.03223    -0.04971     0.05941
  Hartree  4723.12274  4736.78470 -4574.02433    67.52518    -0.01978     0.04068
  E(xc)    -113.57877  -113.67207  -117.78112     0.48895    -0.00014     0.00015
  Local   -9832.28990 -9866.12558  9808.25316  -191.85245     0.06526    -0.10672
  n-local   -17.95723   -19.21738   -20.11005     1.20526     0.00129     0.00008
  augment    -2.26156    -2.26183    -2.18330    -0.04213     0.00003     0.00008
  Kinetic   439.49474   448.09983   528.17064   -14.81245     0.00310     0.00647
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25481    -0.19774    -0.00134     0.05865     0.00008     0.00012
  -------------------------------------------------------------------------------------
  Total     -32.77515   -23.83966    -0.12362    -5.39675     0.00013     0.00028
  in kB     -93.71237   -68.16355    -0.35347   -15.43065     0.00036     0.00079
  external pressure =      -54.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -54.07 kB
  Total+kin.   -93.707     -68.161      -0.353     -15.430       0.000       0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13484785 eV

  energy  without entropy=      -67.14517948  energy(sigma->0) =      -67.13743076
  enthalpy is  TOTEN    =       -67.13481288 eV   P V=        0.00003497

 d Force = 0.2887815E-03[ 0.235E-03, 0.343E-03]  d Energy = 0.2868802E-03 0.190E-05
 d Force = 0.1450148E+00[ 0.145E+00, 0.145E+00]  d Ewald  = 0.1450149E+00-0.148E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1657: real time    0.1657


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.134813  see above
  kinetic energy EKIN   =         0.001768
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.71 K)
  nose potential ES     =         4.299856
  nose kinetic   EPS    =         1.055826
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777363 eV

  maximum distance moved by ions :      0.21E-03

    WAVPRE:  cpu time    0.0359: real time    0.0359
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0386: real time    0.0386
     LOOP+:  cpu time    4.6725: real time    4.6739


--------------------------------------- Iteration    464(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1611
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6592: real time    0.6592
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8859: real time    0.8859

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.2717266E-03  (-0.7489914E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6181494 magnetization 

  free energy =  -0.666070381006E+02  energy without entropy=  -0.666174161351E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1628: real time    0.1628
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7082: real time    0.7082
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0551
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    0.9560: real time    0.9561

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.3982645E-06  (-0.1432369E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6181214 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4337
  2.7960  2.4906  2.4906  2.5495  2.5495  2.4390  2.4390  2.0702  2.0702  2.1290
  2.1290  1.9319  1.9319  1.7140  1.7140  1.3153  1.3153  0.2912  0.2912  0.6628
  0.6628  0.5658  0.5658  0.9697  0.9697  0.4344  1.3657  1.3657  0.5685  0.7578
  0.7578  0.9471  0.9471  0.9914  0.9914

  free energy =  -0.666070384989E+02  energy without entropy=  -0.666174245239E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1576
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.8011: real time    0.8012
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0255: real time    0.0255
    --------------------------------------------
      LOOP:  cpu time    1.0419: real time    1.0419

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.8268594E-06  (-0.8562628E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6181168 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4146
  2.8646  2.4639  2.4639  2.5546  2.5546  2.4656  2.4656  2.0152  2.0152  2.1480
  2.1480  1.8277  1.8277  1.7674  1.7674  1.3391  1.3391  1.5616  0.2896  0.2896
  0.7983  0.7983  0.5403  0.5403  0.9771  0.9771  1.3156  0.4391  0.4391  0.9501
  0.9501  0.9816  0.9816  0.6330  0.7187  0.7187

  free energy =  -0.666070393258E+02  energy without entropy=  -0.666174262619E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1620: real time    0.1620
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5249: real time    0.5249
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6890: real time    0.6890

 eigenvalue-minimisations  :   136
 total energy-change (2. order) : 0.3736832E-06  (-0.2227330E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6181168 magnetization 

  free energy =  -0.666070389521E+02  energy without entropy=  -0.666174257045E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0554: real time    0.0554
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1628: real time    0.1628
    STRESS:  cpu time    0.4435: real time    0.4435
    FORCOR:  cpu time    0.1684: real time    0.1684
    FORHAR:  cpu time    0.0432: real time    0.0432
    MIXING:  cpu time    0.0263: real time    0.0263
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52817

 E6    (eV) :    -0.3638
 E8    (eV) :    -0.1644
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.21765  4783.54035 -5631.82987   132.26720    -0.00068     0.01762
  Hartree  4723.02453  4736.76296 -4574.07309    67.52712     0.00221     0.02091
  E(xc)    -113.57652  -113.66795  -117.77783     0.48984    -0.00002     0.00003
  Local   -9831.88556 -9866.24401  9808.31090  -192.04586    -0.00325    -0.04619
  n-local   -17.95120   -19.21305   -20.10769     1.20625     0.00112     0.00025
  augment    -2.26105    -2.26164    -2.18297    -0.04234     0.00002     0.00008
  Kinetic   439.49915   448.04533   528.15559   -14.86442     0.00070     0.00745
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25604    -0.19910    -0.00134     0.05801     0.00010     0.00009
  -------------------------------------------------------------------------------------
  Total     -32.80668   -23.85475    -0.12396    -5.40420     0.00021     0.00023
  in kB     -93.80250   -68.20670    -0.35442   -15.45196     0.00060     0.00065
  external pressure =      -54.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -54.12 kB
  Total+kin.   -93.795     -68.203      -0.354     -15.451       0.001       0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13520814 eV

  energy  without entropy=      -67.14559489  energy(sigma->0) =      -67.13780482
  enthalpy is  TOTEN    =       -67.13517316 eV   P V=        0.00003497

 d Force = 0.3665753E-03[ 0.302E-03, 0.432E-03]  d Energy = 0.3602840E-03 0.629E-05
 d Force = 0.1775713E+00[ 0.177E+00, 0.178E+00]  d Ewald  = 0.1775712E+00 0.946E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.135173  see above
  kinetic energy EKIN   =         0.002072
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.00 K)
  nose potential ES     =         4.309433
  nose kinetic   EPS    =         1.046308
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777360 eV

  maximum distance moved by ions :      0.23E-03

    WAVPRE:  cpu time    0.0356: real time    0.0357
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0377: real time    0.0377
     LOOP+:  cpu time    4.7246: real time    4.7248


--------------------------------------- Iteration    465(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6644: real time    0.6649
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0560: real time    0.0560
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8880: real time    0.8886

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.2897377E-03  (-0.8802558E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6180639 magnetization 

  free energy =  -0.666073290635E+02  energy without entropy=  -0.666177620912E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1606
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7513: real time    0.7515
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0271: real time    0.0271
    --------------------------------------------
      LOOP:  cpu time    0.9954: real time    0.9955

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.4201023E-05  (-0.1690858E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6180329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4134
  2.7870  2.4576  2.4576  2.5344  2.5344  2.4951  2.2322  2.2322  1.8619  1.8619
  2.2897  2.2054  1.8533  1.8533  0.4335  0.4335  0.6067  0.6067  1.7161  1.7161
  1.2323  1.2323  1.5011  1.5011  0.9134  0.9134  0.4163  0.4163  0.4285  1.0902
  1.0902  0.9795  0.9795  0.6926  0.6926  0.8020  0.8020  0.8587

  free energy =  -0.666073332645E+02  energy without entropy=  -0.666177787202E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1570
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7487: real time    0.7488
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0553: real time    0.0555
    MIXING:  cpu time    0.0293: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time    0.9924: real time    0.9927

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.2426767E-05  (-0.1079983E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6180270 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4210
  2.7969  2.5550  2.5550  2.4627  2.4627  1.9482  1.9482  2.4575  2.3148  2.2897
  2.0903  2.0903  0.8158  0.8158  1.8717  1.8717  1.4488  1.4488  1.8395  1.6770
  1.5193  1.5193  0.4562  0.4562  0.5118  0.5118  0.9296  0.9296  1.1339  1.1339
  0.4150  0.4367  0.5419  0.9780  0.9780  0.7105  0.7105  0.8936  0.8936

  free energy =  -0.666073356913E+02  energy without entropy=  -0.666177822823E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1664: real time    0.1664
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5433: real time    0.5435
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0551
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.7943: real time    0.7947

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1635796E-05  (-0.2984939E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6180266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4417
  2.7727  2.2182  2.2182  2.5565  2.5565  2.4896  2.3289  2.3289  2.2636  2.2636
  2.0643  2.0643  1.7411  1.7411  1.7893  1.4119  1.4119  1.0705  1.0705  0.3186
  0.3186  0.8259  0.8259  0.5588  0.5588  0.4793  1.1079  1.1079  0.6103  0.7551
  0.7551  1.1611  0.7625  0.9752  0.9752

  free energy =  -0.666073373271E+02  energy without entropy=  -0.666177839726E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1613: real time    0.1614
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5289: real time    0.5290
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6923: real time    0.6924

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.9427663E-06  (-0.1339159E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6180266 magnetization 

  free energy =  -0.666073382698E+02  energy without entropy=  -0.666177857196E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.0129: real time    0.0129
    FORNL :  cpu time    0.1712: real time    0.1712
    STRESS:  cpu time    0.4743: real time    0.4743
    FORCOR:  cpu time    0.1676: real time    0.1677
    FORHAR:  cpu time    0.0448: real time    0.0448
    MIXING:  cpu time    0.0241: real time    0.0241
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52827

 E6    (eV) :    -0.3639
 E8    (eV) :    -0.1644
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4760.86884  4783.68506 -5631.83006   132.50417     0.04715    -0.02362
  Hartree  4722.92216  4736.72426 -4574.12862    67.51817     0.02377     0.00098
  E(xc)    -113.57359  -113.66325  -117.77391     0.49080     0.00010    -0.00007
  Local   -9831.47819 -9866.32082  9808.37761  -192.22679    -0.07022     0.01419
  n-local   -17.94401   -19.20778   -20.10473     1.20688     0.00094     0.00039
  augment    -2.26045    -2.26134    -2.18255    -0.04254     0.00002     0.00007
  Kinetic   439.49715   447.98633   528.13764   -14.91561    -0.00174     0.00831
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25731    -0.20064    -0.00134     0.05730     0.00012     0.00006
  -------------------------------------------------------------------------------------
  Total     -32.84305   -23.87582    -0.12361    -5.40762     0.00014     0.00031
  in kB     -93.90650   -68.26695    -0.35343   -15.46174     0.00039     0.00087
  external pressure =      -54.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -54.17 kB
  Total+kin.   -93.898     -68.263      -0.353     -15.462       0.001       0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13560434 eV

  energy  without entropy=      -67.14605179  energy(sigma->0) =      -67.13821621
  enthalpy is  TOTEN    =       -67.13556937 eV   P V=        0.00003497

 d Force = 0.3912977E-03[ 0.313E-03, 0.470E-03]  d Energy = 0.3962074E-03-0.491E-05
 d Force = 0.2042922E+00[ 0.204E+00, 0.205E+00]  d Ewald  = 0.2042921E+00 0.160E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1554: real time    0.1554


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.135569  see above
  kinetic energy EKIN   =         0.002391
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.31 K)
  nose potential ES     =         4.318967
  nose kinetic   EPS    =         1.036844
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777368 eV

  maximum distance moved by ions :      0.24E-03

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0369: real time    0.0369
     LOOP+:  cpu time    5.5603: real time    5.5620


--------------------------------------- Iteration    466(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1597
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6698: real time    0.6702
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8928: real time    0.8933

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.2574764E-03  (-0.1001072E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6179614 magnetization 

  free energy =  -0.666075948034E+02  energy without entropy=  -0.666180846002E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1566: real time    0.1566
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7250: real time    0.7250
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    0.9648: real time    0.9648

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.5571802E-05  (-0.1963677E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6179278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4612
  3.2791  2.5327  2.4845  2.4845  2.3886  2.3886  2.2049  2.2049  2.0631  2.0631
  2.2906  2.2906  1.3470  1.3470  1.9066  1.9066  1.7518  1.6601  0.2765  0.6130
  0.6130  1.0375  1.0375  1.3810  0.7582  0.7582  0.5284  0.5284  0.9254  0.9254
  1.1246  1.1246  1.0657  0.5255  0.7493  0.7493  0.7496

  free energy =  -0.666076003752E+02  energy without entropy=  -0.666181049233E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1554: real time    0.1554
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7781: real time    0.7781
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    1.0184: real time    1.0184

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.7786821E-07  (-0.1167812E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6179234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4644
  3.2485  2.4474  2.4474  2.5530  2.5530  2.4581  2.4581  2.2853  2.2853  2.1941
  2.1941  2.2711  1.9172  1.9172  1.7641  1.3222  1.3222  1.5820  1.3658  1.3658
  1.3488  0.2517  1.0378  1.0378  0.5699  0.5699  1.0562  0.5501  0.5501  0.4952
  0.7108  0.7108  0.9060  0.9060  0.7600  0.7600  0.7112  0.7642

  free energy =  -0.666076004531E+02  energy without entropy=  -0.666181064442E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1604
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5383: real time    0.5383
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.7843: real time    0.7844

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1308564E-05  (-0.3222860E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6179227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4790
  3.4870  2.5382  2.5382  2.5123  2.5123  2.4719  2.4719  2.2241  2.2241  2.3493
  2.2515  2.1330  2.1330  1.8032  1.8032  1.2890  1.2890  1.7294  1.5420  1.4489
  1.4489  0.3926  0.4562  0.4562  0.5780  0.5780  0.6739  0.6739  1.0120  1.0120
  1.0520  1.0520  1.0339  0.8765  0.8765  0.6391  0.6391  0.7121  0.7646

  free energy =  -0.666076017617E+02  energy without entropy=  -0.666181079103E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1616
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5219: real time    0.5220
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0566
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.7700: real time    0.7701

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.2968722E-05  (-0.1895906E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6179229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4968
  3.1761  2.6033  2.6033  2.2936  2.2936  2.5699  2.4615  2.4615  2.4552  2.1335
  2.0172  2.0172  2.0247  1.6011  1.6011  1.5834  1.4782  1.4782  1.2127  1.2127
  0.4927  0.4927  0.8708  0.8708  0.3589  0.5245  0.5245  0.9862  0.9862  0.5636
  0.6883  0.7816  0.7816  1.0941  1.0941

  free energy =  -0.666076047304E+02  energy without entropy=  -0.666181108750E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1714: real time    0.1714
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5539: real time    0.5540
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    0.8120: real time    0.8122

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1495128E-05  (-0.1371498E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6179228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5188
  3.1863  2.5916  2.5916  2.4345  2.4345  2.5183  2.5183  2.3832  2.3832  2.3353
  1.6125  1.6125  2.1177  2.0285  1.9132  1.6770  1.6770  1.1840  1.1840  0.5019
  0.5019  0.3548  0.6889  0.6889  0.4746  0.9597  0.9597  0.8337  0.8337  0.6901
  0.7845  0.7845  1.0535  1.0535  1.6091  1.5210

  free energy =  -0.666076062255E+02  energy without entropy=  -0.666181123970E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1635: real time    0.1635
    SETDIJ:  cpu time    0.0024: real time    0.0023
     EDDAV:  cpu time    0.5407: real time    0.5408
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0259: real time    0.0259
    --------------------------------------------
      LOOP:  cpu time    0.7863: real time    0.7864

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1023357E-05  (-0.6834443E-08)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6179230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5414
  3.0400  2.9202  2.9202  2.5106  2.5106  2.5491  2.5491  2.2962  2.2962  2.4129
  2.2605  1.5791  1.5791  2.0279  1.9231  1.9231  1.7940  1.5287  1.5287  1.2267
  1.2267  0.5039  0.5039  1.2232  1.2232  0.9900  0.9900  0.3702  0.7570  0.7570
  0.4825  0.7917  0.7917  0.6410  0.7178  0.7178  0.9665

  free energy =  -0.666076072489E+02  energy without entropy=  -0.666181132315E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5102: real time    0.5103
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6706: real time    0.6708

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.4619897E-06  (-0.2983203E-08)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6179230 magnetization 

  free energy =  -0.666076077109E+02  energy without entropy=  -0.666181133607E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0568
    FORLOC:  cpu time    0.0125: real time    0.0125
    FORNL :  cpu time    0.1646: real time    0.1646
    STRESS:  cpu time    0.4418: real time    0.4418
    FORCOR:  cpu time    0.1709: real time    0.1709
    FORHAR:  cpu time    0.0472: real time    0.0472
    MIXING:  cpu time    0.0300: real time    0.0300
    OFIELD:  cpu time    0.0001: real time    0.0001

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52837

 E6    (eV) :    -0.3639
 E8    (eV) :    -0.1644
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4760.53305  4783.79637 -5631.83020   132.73275     0.09343    -0.06411
  Hartree  4722.81887  4736.67264 -4574.18879    67.50480     0.04446    -0.01870
  E(xc)    -113.57004  -113.65805  -117.76946     0.49174     0.00022    -0.00018
  Local   -9831.08111 -9866.35585  9808.45044  -192.39574    -0.13479     0.07367
  n-local   -17.93615   -19.20160   -20.10110     1.20740     0.00073     0.00053
  augment    -2.25977    -2.26094    -2.18208    -0.04275     0.00001     0.00006
  Kinetic   439.49110   447.92489   528.11713   -14.96686    -0.00404     0.00898
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25859    -0.20228    -0.00134     0.05654     0.00013     0.00003
  -------------------------------------------------------------------------------------
  Total     -32.88030   -23.90246    -0.12305    -5.41212     0.00016     0.00028
  in kB     -94.01300   -68.34313    -0.35183   -15.47460     0.00047     0.00080
  external pressure =      -54.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -54.23 kB
  Total+kin.   -94.002     -68.340      -0.351     -15.475       0.001       0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13597482 eV

  energy  without entropy=      -67.14648047  energy(sigma->0) =      -67.13860124
  enthalpy is  TOTEN    =       -67.13593985 eV   P V=        0.00003497

 d Force = 0.3666334E-03[ 0.280E-03, 0.454E-03]  d Energy = 0.3704812E-03-0.385E-05
 d Force = 0.2246223E+00[ 0.224E+00, 0.225E+00]  d Ewald  = 0.2246220E+00 0.220E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1578


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.135940  see above
  kinetic energy EKIN   =         0.002677
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.59 K)
  nose potential ES     =         4.328457
  nose kinetic   EPS    =         1.027432
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777374 eV

  maximum distance moved by ions :      0.24E-03

    WAVPRE:  cpu time    0.0361: real time    0.0362
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0379: real time    0.0379
     LOOP+:  cpu time    7.8624: real time    7.8638


--------------------------------------- Iteration    467(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1566: real time    0.1566
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6968: real time    0.6969
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.9184: real time    0.9185

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.1948859E-03  (-0.1093113E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6178447 magnetization 

  free energy =  -0.666078021347E+02  energy without entropy=  -0.666183458251E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1565: real time    0.1565
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7386: real time    0.7390
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0342: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time    0.9901: real time    0.9905

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.7582015E-05  (-0.2102417E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6178119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5363
  2.9808  2.9808  2.9310  2.5535  2.5535  2.6240  2.1990  2.1990  2.5071  2.3890
  2.3890  2.0315  2.0315  1.6890  1.6890  2.0129  2.0129  1.8403  1.8403  0.3929
  0.3929  0.3802  0.3802  0.5869  0.5869  1.1957  1.1957  1.3796  0.8437  0.8437
  0.9395  0.9395  0.7567  0.7567  0.7460  1.0904  1.0904  0.9823  0.9823

  free energy =  -0.666078097168E+02  energy without entropy=  -0.666183705252E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1610: real time    0.1611
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7387: real time    0.7392
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0282: real time    0.0282
    --------------------------------------------
      LOOP:  cpu time    0.9892: real time    0.9898

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.1364673E-05  (-0.1252485E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6178079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5600
  3.4020  2.7816  2.7816  2.6801  2.1866  2.1866  2.4344  2.3891  2.3891  2.1546
  2.0252  2.0252  1.9597  1.9597  1.9475  1.7800  1.6205  1.6205  0.3159  0.5947
  0.5947  0.6454  0.6454  0.9114  0.9114  0.6117  0.7307  0.7307  0.7576  0.9233
  0.9233  1.2269  1.2269  1.1177  1.4069

  free energy =  -0.666078110814E+02  energy without entropy=  -0.666183733049E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.1575
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5150: real time    0.5157
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6744: real time    0.6751

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.4728599E-06  (-0.3496306E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6178079 magnetization 

  free energy =  -0.666078115543E+02  energy without entropy=  -0.666183732368E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0549: real time    0.0550
    FORLOC:  cpu time    0.0125: real time    0.0125
    FORNL :  cpu time    0.1647: real time    0.1648
    STRESS:  cpu time    0.4406: real time    0.4406
    FORCOR:  cpu time    0.1712: real time    0.1712
    FORHAR:  cpu time    0.0435: real time    0.0435
    MIXING:  cpu time    0.0245: real time    0.0245
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52847

 E6    (eV) :    -0.3640
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4760.22153  4783.86952 -5631.83028   132.94351     0.13787    -0.10364
  Hartree  4722.71774  4736.60765 -4574.25157    67.48452     0.06432    -0.03816
  E(xc)    -113.56607  -113.65262  -117.76464     0.49265     0.00034    -0.00028
  Local   -9830.70763 -9866.34495  9808.52675  -192.54153    -0.19677     0.13210
  n-local   -17.92762   -19.19461   -20.09677     1.20768     0.00052     0.00065
  augment    -2.25905    -2.26045    -2.18156    -0.04295     0.00001     0.00006
  Kinetic   439.47995   447.86269   528.09393   -15.01539    -0.00626     0.00954
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25984    -0.20396    -0.00134     0.05578     0.00014    -0.00000
  -------------------------------------------------------------------------------------
  Total     -32.91863   -23.93437    -0.12313    -5.41572     0.00017     0.00027
  in kB     -94.12261   -68.43435    -0.35205   -15.48490     0.00049     0.00076
  external pressure =      -54.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.30 kB
  Total+kin.   -94.111     -68.431      -0.351     -15.486       0.001       0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13627984 eV

  energy  without entropy=      -67.14684152  energy(sigma->0) =      -67.13892026
  enthalpy is  TOTEN    =       -67.13624487 eV   P V=        0.00003497

 d Force = 0.3052711E-03[ 0.212E-03, 0.399E-03]  d Energy = 0.3050161E-03 0.255E-06
 d Force = 0.2384386E+00[ 0.238E+00, 0.239E+00]  d Ewald  = 0.2384384E+00 0.259E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1606


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136245  see above
  kinetic energy EKIN   =         0.002896
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.80 K)
  nose potential ES     =         4.337904
  nose kinetic   EPS    =         1.018071
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777374 eV

  maximum distance moved by ions :      0.23E-03

    WAVPRE:  cpu time    0.0353: real time    0.0353
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0369: real time    0.0369
     LOOP+:  cpu time    4.7244: real time    4.7264


--------------------------------------- Iteration    468(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1606
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6588: real time    0.6588
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8804: real time    0.8804

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.1165487E-03  (-0.1150303E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6177179 magnetization 

  free energy =  -0.666079276302E+02  energy without entropy=  -0.666185236369E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6890: real time    0.6890
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0526: real time    0.0526
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.9291: real time    0.9291

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.6377958E-05  (-0.2198785E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6176862 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5761
  3.9296  2.3049  2.3049  2.7436  2.6899  2.6899  2.4414  2.4414  2.3449  2.3449
  1.8564  1.8564  2.2128  2.0503  2.0503  1.9205  1.9205  1.8674  0.3578  0.3578
  0.9409  0.9409  0.5376  0.7179  0.7179  0.7296  0.7296  0.6745  0.9922  0.9922
  1.2735  1.2735  0.7908  0.9603  0.9603  1.2964  1.1017

  free energy =  -0.666079340081E+02  energy without entropy=  -0.666185485065E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7132: real time    0.7135
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0526: real time    0.0526
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    0.9545: real time    0.9549

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.2097423E-05  (-0.1283436E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6176829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5708
  3.9157  2.2635  2.2635  2.7450  2.6891  2.6891  1.9674  1.9674  2.4408  2.4408
  2.3476  2.3476  2.0654  2.0654  2.1514  1.8343  1.8343  1.8718  1.5388  1.5388
  0.4134  0.4134  0.3519  0.9030  0.9030  1.2704  1.2073  1.2073  0.7257  0.7257
  0.8077  0.8077  0.9579  0.9579  0.6777  0.6777  0.9169  0.7886

  free energy =  -0.666079361055E+02  energy without entropy=  -0.666185506230E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1625: real time    0.1625
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.4987: real time    0.4988
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6631: real time    0.6632

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.5750962E-06  (-0.3544019E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6176829 magnetization 

  free energy =  -0.666079366806E+02  energy without entropy=  -0.666185506368E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0526: real time    0.0526
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1653: real time    0.1653
    STRESS:  cpu time    0.4406: real time    0.4409
    FORCOR:  cpu time    0.1785: real time    0.1786
    FORHAR:  cpu time    0.0441: real time    0.0441
    MIXING:  cpu time    0.0291: real time    0.0291
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52857

 E6    (eV) :    -0.3641
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.94436  4783.90093 -5631.83028   133.12828     0.18018    -0.14200
  Hartree  4722.62239  4736.53129 -4574.31566    67.45747     0.08320    -0.05723
  E(xc)    -113.56174  -113.64707  -117.75958     0.49350     0.00045    -0.00038
  Local   -9830.36994 -9866.28729  9808.60526  -192.65793    -0.25573     0.18910
  n-local   -17.91869   -19.18712   -20.09197     1.20773     0.00029     0.00076
  augment    -2.25830    -2.25988    -2.18101    -0.04312     0.00001     0.00005
  Kinetic   439.46391   447.80184   528.06925   -15.05960    -0.00836     0.00996
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26100    -0.20560    -0.00134     0.05502     0.00015    -0.00003
  -------------------------------------------------------------------------------------
  Total     -32.95666   -23.97054    -0.12298    -5.41866     0.00019     0.00022
  in kB     -94.23135   -68.53778    -0.35163   -15.49330     0.00054     0.00064
  external pressure =      -54.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.37 kB
  Total+kin.   -94.218     -68.535      -0.351     -15.494       0.001       0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13650256 eV

  energy  without entropy=      -67.14711652  energy(sigma->0) =      -67.13915605
  enthalpy is  TOTEN    =       -67.13646759 eV   P V=        0.00003497

 d Force = 0.2226054E-03[ 0.128E-03, 0.317E-03]  d Energy = 0.2227233E-03-0.118E-06
 d Force = 0.2457700E+00[ 0.245E+00, 0.246E+00]  d Ewald  = 0.2457697E+00 0.265E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1602: real time    0.1602


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136468  see above
  kinetic energy EKIN   =         0.003028
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.93 K)
  nose potential ES     =         4.347308
  nose kinetic   EPS    =         1.008758
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777374 eV

  maximum distance moved by ions :      0.21E-03

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0415: real time    0.0415
     LOOP+:  cpu time    4.5952: real time    4.5961


--------------------------------------- Iteration    469(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1623
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6631: real time    0.6633
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0568: real time    0.0572
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.8909: real time    0.8914

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.3781430E-04  (-0.1169508E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6175837 magnetization 

  free energy =  -0.666079739199E+02  energy without entropy=  -0.666186193209E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1748: real time    0.1749
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7157: real time    0.7160
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0525: real time    0.0525
    MIXING:  cpu time    0.0304: real time    0.0304
    --------------------------------------------
      LOOP:  cpu time    0.9754: real time    0.9759

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.5822123E-05  (-0.2224521E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6175543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5876
  3.0908  2.8123  2.8123  2.7269  2.3719  2.3719  2.5345  2.3955  2.3955  2.2936
  2.2936  1.6020  1.6020  1.8395  1.8395  1.9891  1.8981  1.8981  0.3783  0.3783
  1.1178  1.1178  0.7466  0.7466  0.5200  0.8325  0.8325  0.6626  0.6626  0.6859
  1.0350  1.0350  1.2764  1.2764  1.4958

  free energy =  -0.666079797420E+02  energy without entropy=  -0.666186428229E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1685: real time    0.1685
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7101: real time    0.7108
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0255: real time    0.0255
    --------------------------------------------
      LOOP:  cpu time    0.9613: real time    0.9622

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.2736936E-05  (-0.1350370E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6175517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5746
  3.4507  2.8955  2.4124  2.4124  2.7208  2.6142  2.4996  2.3348  2.3348  2.3534
  2.3534  1.6429  1.6429  1.8782  1.8782  1.9653  1.8204  1.8204  1.7738  0.2827
  1.0514  1.0514  0.7148  0.7148  0.5466  0.5466  0.6537  0.6537  0.7090  0.7090
  0.8613  0.8613  1.2286  1.2286  1.0345  1.0345

  free energy =  -0.666079824789E+02  energy without entropy=  -0.666186461704E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1667: real time    0.1669
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5470: real time    0.5472
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7157: real time    0.7161

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.3423870E-06  (-0.3678114E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6175517 magnetization 

  free energy =  -0.666079828213E+02  energy without entropy=  -0.666186462536E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0554: real time    0.0554
    FORLOC:  cpu time    0.0134: real time    0.0134
    FORNL :  cpu time    0.1643: real time    0.1643
    STRESS:  cpu time    0.4459: real time    0.4460
    FORCOR:  cpu time    0.1692: real time    0.1692
    FORHAR:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0260: real time    0.0260
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52866

 E6    (eV) :    -0.3641
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.70995  4783.88841 -5631.83021   133.28059     0.22012    -0.17901
  Hartree  4722.53550  4736.44456 -4574.37900    67.42384     0.10105    -0.07583
  E(xc)    -113.55710  -113.64148  -117.75437     0.49425     0.00055    -0.00048
  Local   -9830.07826 -9866.18220  9808.68354  -192.73995    -0.31143     0.24438
  n-local   -17.90958   -19.17934   -20.08678     1.20753     0.00007     0.00086
  augment    -2.25753    -2.25924    -2.18043    -0.04327     0.00000     0.00004
  Kinetic   439.44304   447.74418   528.04357   -15.09792    -0.01034     0.01029
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26206    -0.20715    -0.00134     0.05430     0.00016    -0.00007
  -------------------------------------------------------------------------------------
  Total     -32.99369   -24.00992    -0.12266    -5.42064     0.00018     0.00019
  in kB     -94.33723   -68.65036    -0.35073   -15.49898     0.00052     0.00054
  external pressure =      -54.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.44 kB
  Total+kin.   -94.323     -68.647      -0.350     -15.500       0.001       0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13663950 eV

  energy  without entropy=      -67.14730294  energy(sigma->0) =      -67.13930536
  enthalpy is  TOTEN    =       -67.13660453 eV   P V=        0.00003497

 d Force = 0.1361394E-03[ 0.437E-04, 0.229E-03]  d Energy = 0.1369406E-03-0.801E-06
 d Force = 0.2468625E+00[ 0.246E+00, 0.247E+00]  d Ewald  = 0.2468622E+00 0.235E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1604


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136605  see above
  kinetic energy EKIN   =         0.003072
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.97 K)
  nose potential ES     =         4.356668
  nose kinetic   EPS    =         0.999490
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777374 eV

  maximum distance moved by ions :      0.21E-03

    WAVPRE:  cpu time    0.0355: real time    0.0355
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0371: real time    0.0371
     LOOP+:  cpu time    4.7011: real time    4.7034


--------------------------------------- Iteration    470(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1597: real time    0.1597
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6803: real time    0.6805
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0759: real time    0.0761
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    0.9251: real time    0.9254

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.2761706E-04  (-0.1155512E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6174455 magnetization 

  free energy =  -0.666079548619E+02  energy without entropy=  -0.666186471331E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1644: real time    0.1644
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7667: real time    0.7669
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0595: real time    0.0595
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    1.0208: real time    1.0210

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.5879576E-05  (-0.2198974E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6174193 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5453
  3.0325  3.0325  0.8931  0.8931  2.4054  2.4054  2.6157  2.6157  2.4992  2.3878
  2.3026  2.3026  2.2565  1.9311  1.9311  2.0913  2.0913  1.8946  1.8414  1.5065
  1.5065  0.3756  1.0314  1.0314  0.7387  0.7387  0.5628  0.5628  0.6339  0.6339
  0.7394  0.8082  0.9208  0.9208  1.2434  1.2434  1.0503  1.0503

  free energy =  -0.666079607414E+02  energy without entropy=  -0.666186694476E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1670: real time    0.1670
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6939: real time    0.6943
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0683: real time    0.0684
    MIXING:  cpu time    0.0655: real time    0.0655
    --------------------------------------------
      LOOP:  cpu time    0.9967: real time    0.9973

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.2325553E-05  (-0.1333983E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6174170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5346
  3.0486  3.0486  2.4073  2.4073  2.6809  2.6049  2.6049  0.7991  0.7991  2.3038
  2.3038  2.3297  2.2633  2.0965  2.0965  1.8994  1.8994  1.5024  1.5024  0.3655
  0.7376  0.7376  1.1563  1.1563  0.5577  0.5577  0.6406  0.6406  0.7975  0.7975
  1.0084  1.0084  0.8878  0.8878  0.9449  1.2536  1.3386  1.9138  1.8640

  free energy =  -0.666079630670E+02  energy without entropy=  -0.666186720307E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1731: real time    0.1731
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5588: real time    0.5593
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7341: real time    0.7345

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.7527069E-07  (-0.3540019E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6174170 magnetization 

  free energy =  -0.666079631423E+02  energy without entropy=  -0.666186715886E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0560: real time    0.0560
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1810: real time    0.1810
    STRESS:  cpu time    0.4439: real time    0.4441
    FORCOR:  cpu time    0.1690: real time    0.1690
    FORHAR:  cpu time    0.0456: real time    0.0457
    MIXING:  cpu time    0.0275: real time    0.0275
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52874

 E6    (eV) :    -0.3642
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.52486  4783.83126 -5631.83006   133.39586     0.25748    -0.21450
  Hartree  4722.45929  4736.34930 -4574.44009    67.38452     0.11772    -0.09379
  E(xc)    -113.55231  -113.63603  -117.74914     0.49489     0.00065    -0.00057
  Local   -9829.84067 -9866.03117  9808.75972  -192.78492    -0.36348     0.29758
  n-local   -17.90047   -19.17142   -20.08129     1.20708    -0.00017     0.00095
  augment    -2.25677    -2.25854    -2.17984    -0.04339    -0.00000     0.00003
  Kinetic   439.41774   447.69097   528.01734   -15.12954    -0.01216     0.01052
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26298    -0.20857    -0.00134     0.05363     0.00016    -0.00010
  -------------------------------------------------------------------------------------
  Total     -33.02895   -24.05184    -0.12234    -5.42186     0.00021     0.00013
  in kB     -94.43803   -68.77022    -0.34980   -15.50247     0.00059     0.00036
  external pressure =      -54.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.51 kB
  Total+kin.   -94.424     -68.767      -0.349     -15.503       0.001       0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13670120 eV

  energy  without entropy=      -67.14740964  energy(sigma->0) =      -67.13937831
  enthalpy is  TOTEN    =       -67.13666622 eV   P V=        0.00003497

 d Force = 0.6089336E-04[-0.257E-04, 0.148E-03]  d Energy = 0.6169383E-04-0.800E-06
 d Force = 0.2420795E+00[ 0.242E+00, 0.243E+00]  d Ewald  = 0.2420793E+00 0.178E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1609: real time    0.1609


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136666  see above
  kinetic energy EKIN   =         0.003042
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.94 K)
  nose potential ES     =         4.365986
  nose kinetic   EPS    =         0.990266
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777372 eV

  maximum distance moved by ions :      0.21E-03


 mean value of Nose-termostat <S>:     6.984 mean value of <T> :     2.311
 mean temperature <T/S>/<1/S>  :     2.307

    WAVPRE:  cpu time    0.0352: real time    0.0352
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0443: real time    0.0444
     LOOP+:  cpu time    4.8600: real time    4.8621


--------------------------------------- Iteration    471(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1614
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6863: real time    0.6863
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.9144: real time    0.9144

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.6819208E-04  (-0.1118262E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6173057 magnetization 

  free energy =  -0.666078948749E+02  energy without entropy=  -0.666186301902E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1656: real time    0.1656
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.7310: real time    0.7310
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    0.9790: real time    0.9790

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.4320874E-05  (-0.2118856E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6172835 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5415
  2.9994  2.1685  2.1685  2.4425  2.4425  2.5354  2.5354  2.4572  2.1507  2.1507
  2.3828  2.2896  2.1966  2.1966  1.8206  1.6916  1.6916  0.9513  0.9513  0.2449
  1.5503  0.3911  1.4116  1.1817  1.1817  0.5166  0.7477  0.7477  0.8782  0.8782
  0.9122  0.9122  0.7351  0.9413  0.9413  1.1005

  free energy =  -0.666078991958E+02  energy without entropy=  -0.666186478822E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1602
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7481: real time    0.7484
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0529: real time    0.0531
    MIXING:  cpu time    0.0319: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time    0.9950: real time    0.9956

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1923706E-05  (-0.1433247E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6172808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5251
  3.0165  2.6124  2.5560  2.5560  2.3501  2.3501  2.4242  2.3764  2.2554  2.2554
  2.1433  2.1433  2.0461  2.0461  1.6308  1.6308  0.9681  0.9681  1.8797  0.4174
  0.4174  0.3405  0.7243  0.7243  0.6281  0.6281  1.1389  1.1389  0.8443  0.8443
  1.6068  1.4963  0.8525  1.1220  1.1220  0.9604  1.2128

  free energy =  -0.666079011195E+02  energy without entropy=  -0.666186504588E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1598: real time    0.1599
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5613: real time    0.5613
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7231: real time    0.7232

 eigenvalue-minimisations  :   148
 total energy-change (2. order) : 0.2852994E-07  (-0.3611585E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6172808 magnetization 

  free energy =  -0.666079010910E+02  energy without entropy=  -0.666186507943E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0551: real time    0.0551
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    0.1649: real time    0.1650
    STRESS:  cpu time    0.4415: real time    0.4418
    FORCOR:  cpu time    0.1677: real time    0.1677
    FORHAR:  cpu time    0.0520: real time    0.0520
    MIXING:  cpu time    0.0283: real time    0.0283
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52881

 E6    (eV) :    -0.3642
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0056: real time    0.0056

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.39356  4783.73042 -5631.82984   133.47161     0.29209    -0.24828
  Hartree  4722.39489  4736.24671 -4574.49700    67.34027     0.13318    -0.11102
  E(xc)    -113.54747  -113.63084  -117.74404     0.49540     0.00074    -0.00065
  Local   -9829.66204 -9865.83634  9808.83126  -192.79183    -0.41172     0.34841
  n-local   -17.89153   -19.16348   -20.07550     1.20640    -0.00039     0.00103
  augment    -2.25602    -2.25779    -2.17926    -0.04348    -0.00001     0.00002
  Kinetic   439.38836   447.64328   527.99054   -15.15371    -0.01382     0.01069
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26373    -0.20982    -0.00134     0.05303     0.00016    -0.00013
  -------------------------------------------------------------------------------------
  Total     -33.06163   -24.09551    -0.12282    -5.42230     0.00023     0.00007
  in kB     -94.53146   -68.89508    -0.35118   -15.50372     0.00066     0.00019
  external pressure =      -54.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.59 kB
  Total+kin.   -94.518     -68.892      -0.351     -15.504       0.001       0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13670914 eV

  energy  without entropy=      -67.14745884  energy(sigma->0) =      -67.13939656
  enthalpy is  TOTEN    =       -67.13667416 eV   P V=        0.00003497

 d Force = 0.8161279E-05[-0.704E-04, 0.867E-04]  d Energy = 0.7939701E-05 0.222E-06
 d Force = 0.2319138E+00[ 0.232E+00, 0.232E+00]  d Ewald  = 0.2319137E+00 0.112E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1620: real time    0.1620


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136674  see above
  kinetic energy EKIN   =         0.002962
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.86 K)
  nose potential ES     =         4.375260
  nose kinetic   EPS    =         0.981082
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777370 eV

  maximum distance moved by ions :      0.20E-03

    WAVPRE:  cpu time    0.0363: real time    0.0363
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0377: real time    0.0378
     LOOP+:  cpu time    4.7775: real time    4.7786


--------------------------------------- Iteration    472(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1596
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6307: real time    0.6307
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0539
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8526: real time    0.8526

 eigenvalue-minimisations  :   182
 total energy-change (2. order) : 0.8017907E-04  (-0.1068735E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6171669 magnetization 

  free energy =  -0.666078209404E+02  energy without entropy=  -0.666185969878E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1557: real time    0.1557
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6914: real time    0.6920
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0297: real time    0.0297
    --------------------------------------------
      LOOP:  cpu time    0.9341: real time    0.9346

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.1451788E-05  (-0.2026005E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6171493 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5215
  3.0023  1.2051  1.2051  2.6838  2.6838  2.5164  2.5164  2.5401  2.2703  2.2703
  2.2665  2.2665  2.3076  2.1468  2.1468  2.1505  1.3881  1.3881  1.5944  1.5944
  1.1968  1.1968  0.2971  0.3502  0.8717  0.8717  0.6845  0.6845  0.5169  0.5169
  0.9548  0.9548  0.7190  0.9164  0.9164  0.9717  1.1963  1.7177  1.6612

  free energy =  -0.666078223922E+02  energy without entropy=  -0.666186106600E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7074: real time    0.7074
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.9507: real time    0.9508

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.2852222E-05  (-0.1427884E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6171468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5370
  2.8537  1.2408  1.2408  2.5544  2.5544  2.5907  2.5208  2.5208  2.3660  2.3660
  2.1957  2.1957  2.1372  2.1372  1.9612  1.9612  1.4410  1.4410  1.6071  1.6071
  0.3433  0.3433  0.8069  0.8069  0.6865  0.6865  0.6516  0.6516  0.7954  0.7954
  0.8721  0.8721  1.0692  1.4608  1.4608

  free energy =  -0.666078252444E+02  energy without entropy=  -0.666186151199E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5467: real time    0.5468
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7072: real time    0.7072

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1624571E-06  (-0.3363550E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6171468 magnetization 

  free energy =  -0.666078254069E+02  energy without entropy=  -0.666186149612E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0553: real time    0.0553
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1627: real time    0.1627
    STRESS:  cpu time    0.4454: real time    0.4454
    FORCOR:  cpu time    0.1675: real time    0.1675
    FORHAR:  cpu time    0.0422: real time    0.0423
    MIXING:  cpu time    0.0243: real time    0.0243
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52887

 E6    (eV) :    -0.3643
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.31833  4783.58841 -5631.82955   133.50747     0.32382    -0.28018
  Hartree  4722.34498  4736.13936 -4574.54923    67.29186     0.14746    -0.12746
  E(xc)    -113.54266  -113.62601  -117.73913     0.49579     0.00083    -0.00074
  Local   -9829.54748 -9865.60223  9808.89775  -192.76112    -0.45609     0.39667
  n-local   -17.88291   -19.15584   -20.06969     1.20545    -0.00061     0.00110
  augment    -2.25530    -2.25701    -2.17869    -0.04353    -0.00001     0.00001
  Kinetic   439.35500   447.60258   527.96443   -15.16944    -0.01537     0.01079
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26432    -0.21088    -0.00134     0.05252     0.00017    -0.00016
  -------------------------------------------------------------------------------------
  Total     -33.09201   -24.13927    -0.12310    -5.42101     0.00019     0.00003
  in kB     -94.61834   -69.02022    -0.35196   -15.50003     0.00054     0.00010
  external pressure =      -54.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.66 kB
  Total+kin.   -94.605     -69.017      -0.351     -15.499       0.001       0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13669082 eV

  energy  without entropy=      -67.14748038  energy(sigma->0) =      -67.13938821
  enthalpy is  TOTEN    =       -67.13665585 eV   P V=        0.00003497

 d Force =-0.1768994E-04[-0.887E-04, 0.533E-04]  d Energy =-0.1831673E-04 0.627E-06
 d Force = 0.2169635E+00[ 0.217E+00, 0.217E+00]  d Ewald  = 0.2169634E+00 0.526E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1565: real time    0.1565


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136656  see above
  kinetic energy EKIN   =         0.002859
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.76 K)
  nose potential ES     =         4.384491
  nose kinetic   EPS    =         0.971938
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777368 eV

  maximum distance moved by ions :      0.19E-03

    WAVPRE:  cpu time    0.0357: real time    0.0357
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    4.5918: real time    4.5925


--------------------------------------- Iteration    473(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6869: real time    0.6869
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.9099: real time    0.9099

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.6441252E-04  (-0.1018681E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6170314 magnetization 

  free energy =  -0.666077608319E+02  energy without entropy=  -0.666185741486E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1554: real time    0.1554
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6620: real time    0.6620
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0535: real time    0.0535
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    0.8988: real time    0.8989

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.8104175E-06  (-0.1911825E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6170186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5197
  2.8780  1.0545  1.0545  2.5695  2.5695  2.5841  2.5251  2.5029  2.3501  2.3501
  2.3658  2.2171  2.2171  2.0641  2.0641  2.0220  1.7713  1.7713  1.2481  1.2481
  1.3919  1.3919  1.4823  1.4823  0.5305  0.5305  0.4002  0.4210  0.6644  0.6644
  0.5670  0.7553  0.7553  0.8862  0.8862  0.9091  1.0818

  free energy =  -0.666077616423E+02  energy without entropy=  -0.666185860414E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1549: real time    0.1549
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7482: real time    0.7482
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.9875: real time    0.9875

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.3224155E-05  (-0.1462604E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6170173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5171
  1.1138  1.1138  2.7707  2.5347  2.5347  2.5963  2.5963  2.4614  2.4614  2.3500
  2.3500  2.2330  2.2330  2.0995  2.0995  1.9164  1.9164  1.2246  1.2246  1.6619
  1.6619  1.3766  1.3766  0.3464  0.3464  0.6851  0.6851  1.3708  1.2033  0.8027
  0.8027  0.5928  0.6773  0.7538  0.7538  0.8891  0.8891  0.9440

  free energy =  -0.666077648665E+02  energy without entropy=  -0.666185900706E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1603: real time    0.1603
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5984: real time    0.5984
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7606: real time    0.7606

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.6868686E-07  (-0.3181877E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6170173 magnetization 

  free energy =  -0.666077649352E+02  energy without entropy=  -0.666185902131E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0624
    FORLOC:  cpu time    0.0130: real time    0.0130
    FORNL :  cpu time    0.1755: real time    0.1755
    STRESS:  cpu time    0.4496: real time    0.4496
    FORCOR:  cpu time    0.1679: real time    0.1679
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0282: real time    0.0282
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52891

 E6    (eV) :    -0.3643
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.29937  4783.40927 -5631.82922   133.50506     0.35259    -0.31005
  Hartree  4722.30944  4736.03020 -4574.59567    67.24123     0.16045    -0.14295
  E(xc)    -113.53797  -113.62160  -117.73450     0.49605     0.00090    -0.00081
  Local   -9829.49683 -9865.33575  9808.95772  -192.69655    -0.49639     0.44199
  n-local   -17.87483   -19.14854   -20.06390     1.20428    -0.00082     0.00115
  augment    -2.25462    -2.25621    -2.17814    -0.04355    -0.00001    -0.00000
  Kinetic   439.31894   447.56910   527.93941   -15.17726    -0.01676     0.01085
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26472    -0.21173    -0.00134     0.05209     0.00017    -0.00018
  -------------------------------------------------------------------------------------
  Total     -33.11887   -24.18292    -0.12329    -5.41866     0.00013    -0.00000
  in kB     -94.69514   -69.14502    -0.35252   -15.49331     0.00037    -0.00001
  external pressure =      -54.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.73 kB
  Total+kin.   -94.683     -69.142      -0.352     -15.491       0.001       0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13667451 eV

  energy  without entropy=      -67.14749979  energy(sigma->0) =      -67.13938083
  enthalpy is  TOTEN    =       -67.13663954 eV   P V=        0.00003497

 d Force =-0.1719266E-04[-0.807E-04, 0.463E-04]  d Energy =-0.1630661E-04-0.886E-06
 d Force = 0.1977643E+00[ 0.197E+00, 0.198E+00]  d Ewald  = 0.1977643E+00 0.162E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1616: real time    0.1616


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136640  see above
  kinetic energy EKIN   =         0.002760
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.67 K)
  nose potential ES     =         4.393679
  nose kinetic   EPS    =         0.962834
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777367 eV

  maximum distance moved by ions :      0.18E-03

    WAVPRE:  cpu time    0.0358: real time    0.0358
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    4.7383: real time    4.7384


--------------------------------------- Iteration    474(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1572
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6865: real time    0.6865
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.9081: real time    0.9081

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.2832508E-04  (-0.9774782E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6169035 magnetization 

  free energy =  -0.666077365414E+02  energy without entropy=  -0.666185842915E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1550: real time    0.1550
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7189: real time    0.7189
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0320: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time    0.9622: real time    0.9622

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.1321614E-05  (-0.1816161E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6168972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5597
  0.7243  0.7243  0.2718  1.0757  1.0757  1.4536  1.4536  0.5014  0.5014  0.8032
  0.8032  0.7111  0.7925  0.7925  0.8975  2.7288  2.6057  2.6057  2.5953  2.3098
  2.3098  2.4664  2.4664  2.3315  2.3315  2.3202  2.0694  2.0694  1.0982  1.3831
  1.5225  1.5849  1.5849  1.8537  1.7698

  free energy =  -0.666077378630E+02  energy without entropy=  -0.666185948786E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1621: real time    0.1621
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7475: real time    0.7475
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9936: real time    0.9936

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.1626146E-05  (-0.1340112E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6168956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5414
  0.5573  0.5573  0.6610  0.6610  1.2154  1.2154  1.4119  1.4119  0.4782  0.4912
  0.5793  0.5793  0.7361  0.8055  0.8055  0.8945  2.7474  2.6710  2.6710  2.2749
  2.2749  2.6250  2.4871  2.4871  2.4929  2.4929  1.0677  2.3110  1.9508  1.9508
  1.9839  1.8593  1.6178  1.6178  1.3848  1.4627

  free energy =  -0.666077394892E+02  energy without entropy=  -0.666185967594E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1568: real time    0.1568
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5001: real time    0.5001
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6589: real time    0.6589

 eigenvalue-minimisations  :   124
 total energy-change (2. order) :-0.1825811E-06  (-0.3355030E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6168956 magnetization 

  free energy =  -0.666077396717E+02  energy without entropy=  -0.666185966612E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0554: real time    0.0554
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1651: real time    0.1651
    STRESS:  cpu time    0.4451: real time    0.4451
    FORCOR:  cpu time    0.1676: real time    0.1676
    FORHAR:  cpu time    0.0433: real time    0.0433
    MIXING:  cpu time    0.0273: real time    0.0273
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52894

 E6    (eV) :    -0.3643
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.33480  4783.19849 -5631.82884   133.46788     0.37836    -0.33772
  Hartree  4722.28907  4735.92265 -4574.63613    67.18975     0.17213    -0.15739
  E(xc)    -113.53346  -113.61766  -117.73022     0.49617     0.00097    -0.00088
  Local   -9829.50916 -9865.04516  9809.01088  -192.60272    -0.53254     0.48409
  n-local   -17.86748   -19.14174   -20.05836     1.20291    -0.00102     0.00120
  augment    -2.25400    -2.25542    -2.17763    -0.04354    -0.00002    -0.00001
  Kinetic   439.28123   447.54327   527.91650   -15.17744    -0.01799     0.01089
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26495    -0.21239    -0.00134     0.05175     0.00017    -0.00021
  -------------------------------------------------------------------------------------
  Total     -33.14160   -24.22561    -0.12278    -5.41523     0.00006    -0.00003
  in kB     -94.76013   -69.26708    -0.35106   -15.48349     0.00017    -0.00008
  external pressure =      -54.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.79 kB
  Total+kin.   -94.749     -69.263      -0.351     -15.481       0.001       0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13668027 eV

  energy  without entropy=      -67.14753726  energy(sigma->0) =      -67.13939452
  enthalpy is  TOTEN    =       -67.13664530 eV   P V=        0.00003497

 d Force = 0.4654933E-05[-0.536E-04, 0.629E-04]  d Energy = 0.5757966E-05-0.110E-05
 d Force = 0.1749735E+00[ 0.175E+00, 0.175E+00]  d Ewald  = 0.1749735E+00 0.911E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1585


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136645  see above
  kinetic energy EKIN   =         0.002685
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.60 K)
  nose potential ES     =         4.402823
  nose kinetic   EPS    =         0.953770
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777367 eV

  maximum distance moved by ions :      0.21E-03

    WAVPRE:  cpu time    0.0367: real time    0.0367
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    4.6794: real time    4.6794


--------------------------------------- Iteration    475(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1609: real time    0.1609
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6766: real time    0.6766
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.9019: real time    0.9019

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.1852748E-04  (-0.9514030E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6167856 magnetization 

  free energy =  -0.666077580166E+02  energy without entropy=  -0.666186364578E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7056: real time    0.7056
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.9477: real time    0.9477

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.9850637E-06  (-0.1743369E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6167857 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5111
  1.5108  1.5108  0.2996  0.2996  0.4959  0.4959  1.1735  1.1735  0.7262  0.7262
  0.6040  0.6040  0.6207  0.6207  0.9105  0.9105  2.7774  2.2862  2.2862  2.5957
  2.5957  2.6243  2.6243  2.5461  2.4423  2.4423  2.3283  2.0471  2.0471  1.7540
  1.7540  1.9064  1.7265  1.5459  1.4407  1.0243  1.0243  0.9190

  free energy =  -0.666077590017E+02  energy without entropy=  -0.666186444574E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7240: real time    0.7240
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0296: real time    0.0296
    --------------------------------------------
      LOOP:  cpu time    0.9690: real time    0.9691

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.1069458E-05  (-0.1242973E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6167833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5104
  1.0869  1.0869  0.2315  0.2315  1.3168  1.3168  0.4646  0.4646  1.4547  1.4547
  0.5605  0.6810  0.6810  0.7512  0.7512  0.8066  0.8066  2.3314  2.3314  2.6592
  2.6592  2.5600  2.5600  2.5959  2.5959  2.5525  0.9108  1.0612  1.0612  2.4040
  2.3380  2.0606  2.0606  1.2964  1.7362  1.7362  1.8797  1.7354  1.6309

  free energy =  -0.666077600712E+02  energy without entropy=  -0.666186451457E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1597: real time    0.1597
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5154: real time    0.5154
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6771: real time    0.6771

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.3975370E-06  (-0.3071522E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6167833 magnetization 

  free energy =  -0.666077604687E+02  energy without entropy=  -0.666186454385E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0547: real time    0.0547
    FORLOC:  cpu time    0.0121: real time    0.0121
    FORNL :  cpu time    0.1632: real time    0.1632
    STRESS:  cpu time    0.4524: real time    0.4524
    FORCOR:  cpu time    0.1833: real time    0.1833
    FORHAR:  cpu time    0.0421: real time    0.0421
    MIXING:  cpu time    0.0269: real time    0.0269
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52896

 E6    (eV) :    -0.3643
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.42075  4782.96287 -5631.82844   133.40106     0.40112    -0.36306
  Hartree  4722.28256  4735.81816 -4574.66914    67.13945     0.18251    -0.17068
  E(xc)    -113.52930  -113.61433  -117.72643     0.49618     0.00103    -0.00094
  Local   -9829.57967 -9864.73754  9809.05515  -192.48629    -0.56454     0.52274
  n-local   -17.86093   -19.13552   -20.05306     1.20139    -0.00120     0.00124
  augment    -2.25344    -2.25466    -2.17716    -0.04350    -0.00002    -0.00002
  Kinetic   439.24269   447.52514   527.89534   -15.17069    -0.01908     0.01090
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26501    -0.21285    -0.00134     0.05151     0.00016    -0.00023
  -------------------------------------------------------------------------------------
  Total     -33.15999   -24.26638    -0.12272    -5.41089    -0.00002    -0.00006
  in kB     -94.81271   -69.38367    -0.35090   -15.47110    -0.00005    -0.00016
  external pressure =      -54.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.84 kB
  Total+kin.   -94.803     -69.379      -0.350     -15.468       0.000       0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13671959 eV

  energy  without entropy=      -67.14760456  energy(sigma->0) =      -67.13944084
  enthalpy is  TOTEN    =       -67.13668462 eV   P V=        0.00003497

 d Force = 0.3864181E-04[-0.166E-04, 0.939E-04]  d Energy = 0.3932082E-04-0.679E-06
 d Force = 0.1492679E+00[ 0.149E+00, 0.150E+00]  d Ewald  = 0.1492678E+00 0.293E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136685  see above
  kinetic energy EKIN   =         0.002645
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.56 K)
  nose potential ES     =         4.411925
  nose kinetic   EPS    =         0.944747
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777368 eV

  maximum distance moved by ions :      0.22E-03

    WAVPRE:  cpu time    0.0360: real time    0.0361
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    4.6703: real time    4.6703


--------------------------------------- Iteration    476(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1663: real time    0.1664
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6611: real time    0.6613
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0545
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8902: real time    0.8905

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.6560356E-04  (-0.9411558E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6166806 magnetization 

  free energy =  -0.666078256747E+02  energy without entropy=  -0.666187309379E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1592
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7037: real time    0.7037
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0254: real time    0.0254
    --------------------------------------------
      LOOP:  cpu time    0.9440: real time    0.9440

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.5296788E-06  (-0.1682291E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6166852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5321
  2.8485  2.6478  2.5214  2.5214  2.4528  2.4430  2.4430  2.3612  2.3612  2.3412
  1.9614  1.9614  0.1852  2.0837  1.3833  1.3833  1.5292  1.5292  1.8329  1.8329
  1.7541  0.9859  0.9859  0.6986  0.6986  0.5549  0.5549  0.4691  1.0414  1.0414
  0.6660  0.8141  0.8141  1.1841  1.1841  1.0836

  free energy =  -0.666078262044E+02  energy without entropy=  -0.666187354023E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1617: real time    0.1621
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.7288: real time    0.7289
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0272: real time    0.0272
    --------------------------------------------
      LOOP:  cpu time    0.9747: real time    0.9751

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.1148046E-05  (-0.1133031E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6166827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5261
  0.7630  0.7630  0.1846  2.8412  2.5406  2.5406  2.0796  2.0796  2.6558  2.4530
  2.4530  2.4539  2.3466  2.3466  2.3460  1.3848  1.3848  2.0473  1.9324  1.9324
  1.7661  1.3530  1.3530  0.4810  0.4810  0.8918  0.8918  0.6687  0.6687  0.6414
  0.8358  0.8358  1.3505  1.3505  1.2565  1.0548  1.0548

  free energy =  -0.666078273524E+02  energy without entropy=  -0.666187363013E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5354: real time    0.5356
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6986: real time    0.6987

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.3883179E-06  (-0.3287174E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6166827 magnetization 

  free energy =  -0.666078277408E+02  energy without entropy=  -0.666187368742E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0565: real time    0.0565
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1660: real time    0.1660
    STRESS:  cpu time    0.4975: real time    0.4979
    FORCOR:  cpu time    0.1686: real time    0.1686
    FORHAR:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0281: real time    0.0281
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52897

 E6    (eV) :    -0.3643
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.55167  4782.71020 -5631.82804   133.31103     0.42090    -0.38592
  Hartree  4722.28925  4735.71944 -4574.69423    67.09273     0.19156    -0.18275
  E(xc)    -113.52556  -113.61166  -117.72319     0.49609     0.00109    -0.00100
  Local   -9829.70276 -9864.42224  9809.08991  -192.35543    -0.59240     0.55769
  n-local   -17.85531   -19.12997   -20.04809     1.19976    -0.00136     0.00127
  augment    -2.25296    -2.25393    -2.17675    -0.04344    -0.00003    -0.00003
  Kinetic   439.20456   447.51469   527.87639   -15.15801    -0.02003     0.01090
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26490    -0.21315    -0.00134     0.05135     0.00016    -0.00026
  -------------------------------------------------------------------------------------
  Total     -33.17367   -24.30427    -0.12299    -5.40592    -0.00010    -0.00009
  in kB     -94.85182   -69.49198    -0.35167   -15.45688    -0.00030    -0.00026
  external pressure =      -54.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.89 kB
  Total+kin.   -94.843     -69.486      -0.351     -15.453      -0.000       0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13679401 eV

  energy  without entropy=      -67.14770314  energy(sigma->0) =      -67.13952129
  enthalpy is  TOTEN    =       -67.13675904 eV   P V=        0.00003497

 d Force = 0.7423783E-04[ 0.192E-04, 0.129E-03]  d Energy = 0.7441590E-04-0.178E-06
 d Force = 0.1213447E+00[ 0.121E+00, 0.122E+00]  d Ewald  = 0.1213449E+00-0.125E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1667: real time    0.1667


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136759  see above
  kinetic energy EKIN   =         0.002641
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.55 K)
  nose potential ES     =         4.420983
  nose kinetic   EPS    =         0.935766
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777368 eV

  maximum distance moved by ions :      0.24E-03

    WAVPRE:  cpu time    0.0353: real time    0.0353
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0371: real time    0.0371
     LOOP+:  cpu time    4.7259: real time    4.7273


--------------------------------------- Iteration    477(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1582: real time    0.1582
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6888: real time    0.6895
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0541: real time    0.0545
    MIXING:  cpu time    0.0064: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.9096: real time    0.9108

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.1018223E-03  (-0.9453417E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6165910 magnetization 

  free energy =  -0.666079291747E+02  energy without entropy=  -0.666188573695E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1583: real time    0.1594
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7167: real time    0.7170
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0538: real time    0.0539
    MIXING:  cpu time    0.0295: real time    0.0295
    --------------------------------------------
      LOOP:  cpu time    0.9604: real time    0.9618

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.1460407E-05  (-0.1660881E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6165990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5228
  0.6950  0.6950  0.1779  0.9801  0.9801  0.5837  0.5837  0.6364  0.6364  0.7164
  0.7164  0.8555  0.8555  1.4189  1.4189  0.9212  1.0143  1.0143  1.1200  1.9598
  1.9598  1.4546  1.4546  2.8005  1.8869  1.8869  2.5501  2.5501  2.5913  2.5913
  2.5073  2.5073  2.2020  2.2020  2.3698  2.3091  1.6535  2.0432  1.8904

  free energy =  -0.666079306351E+02  energy without entropy=  -0.666188601545E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1606
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7480: real time    0.7480
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0577: real time    0.0579
    MIXING:  cpu time    0.0314: real time    0.0315
    --------------------------------------------
      LOOP:  cpu time    0.9997: real time    1.0001

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1810312E-05  (-0.1084154E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6165970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5384
  0.7347  0.7347  2.6489  2.6489  0.1918  1.0267  1.0267  0.7693  0.7693  0.5123
  0.5123  1.2997  1.2997  0.7174  0.7174  0.8973  1.0362  1.0362  1.9565  1.9565
  1.1770  1.6051  1.6051  2.6596  2.6596  1.7339  1.8472  1.8472  2.2954  2.2954
  2.5086  2.4425  2.0703  2.3030  2.3030

  free energy =  -0.666079324454E+02  energy without entropy=  -0.666188620284E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1630
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5134: real time    0.5136
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6773: real time    0.6785

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2114239E-06  (-0.2657084E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6165970 magnetization 

  free energy =  -0.666079326568E+02  energy without entropy=  -0.666188625066E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0531: real time    0.0531
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1653: real time    0.1653
    STRESS:  cpu time    0.4636: real time    0.4638
    FORCOR:  cpu time    0.1691: real time    0.1691
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0243: real time    0.0243
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52896

 E6    (eV) :    -0.3643
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.72056  4782.44903 -5631.82765   133.20520     0.43777    -0.40619
  Hartree  4722.30837  4735.62974 -4574.71212    67.05044     0.19936    -0.19354
  E(xc)    -113.52225  -113.60961  -117.72051     0.49592     0.00113    -0.00105
  Local   -9829.87149 -9864.10970  9809.11582  -192.21730    -0.61625     0.58881
  n-local   -17.85075   -19.12523   -20.04372     1.19805    -0.00151     0.00129
  augment    -2.25257    -2.25327    -2.17640    -0.04336    -0.00003    -0.00004
  Kinetic   439.16786   447.51157   527.86070   -15.14031    -0.02085     0.01089
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26465    -0.21329    -0.00134     0.05128     0.00016    -0.00028
  -------------------------------------------------------------------------------------
  Total     -33.18257   -24.33840    -0.12288    -5.40009    -0.00021    -0.00010
  in kB     -94.87727   -69.58957    -0.35133   -15.44021    -0.00061    -0.00028
  external pressure =      -54.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.93 kB
  Total+kin.   -94.870     -69.582      -0.351     -15.437      -0.001       0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13689615 eV

  energy  without entropy=      -67.14782600  energy(sigma->0) =      -67.13962861
  enthalpy is  TOTEN    =       -67.13686118 eV   P V=        0.00003497

 d Force = 0.1010862E-03[ 0.439E-04, 0.158E-03]  d Energy = 0.1021425E-03-0.106E-05
 d Force = 0.9189047E-01[ 0.917E-01, 0.921E-01]  d Ewald  = 0.9189037E-01 0.106E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1614


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136861  see above
  kinetic energy EKIN   =         0.002664
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.58 K)
  nose potential ES     =         4.429998
  nose kinetic   EPS    =         0.926829
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777371 eV

  maximum distance moved by ions :      0.25E-03

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0368: real time    0.0368
     LOOP+:  cpu time    4.7208: real time    4.7252


--------------------------------------- Iteration    478(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1615: real time    0.1615
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6414: real time    0.6415
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0530: real time    0.0531
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8644: real time    0.8645

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.1173815E-03  (-0.9568336E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6165184 magnetization 

  free energy =  -0.666080498269E+02  energy without entropy=  -0.666189967000E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1718: real time    0.1718
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6770: real time    0.6786
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.9316: real time    0.9331

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.2324164E-05  (-0.1652850E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6165284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5297
  0.9008  0.9008  2.8510  2.8510  0.1720  2.2129  2.2129  0.7665  0.7665  1.1441
  1.1441  0.7291  0.7291  0.5720  0.5720  0.5943  0.7003  0.8584  0.9451  0.9451
  1.1574  1.1574  1.3590  1.5614  1.5614  2.5934  2.5290  2.5290  2.5120  2.3412
  2.2858  2.2858  2.1930  2.1930  1.9573  1.9573  1.8583

  free energy =  -0.666080521511E+02  energy without entropy=  -0.666189983700E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1600: real time    0.1600
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7022: real time    0.7038
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0574: real time    0.0576
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.9493: real time    0.9511

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.1048019E-05  (-0.1047911E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6165267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5209
  2.8107  2.8107  0.8480  0.8480  2.2421  2.2421  2.6044  2.6044  2.4760  2.4760
  2.3850  2.3850  2.3337  2.2283  2.2283  2.0260  2.0260  0.1423  1.8701  0.9076
  0.9076  0.7206  0.7206  1.2869  1.2869  1.6027  1.6027  0.3624  0.8513  0.8513
  0.6201  0.6201  0.5569  1.3599  0.8358  1.0356  1.0356  1.0417

  free energy =  -0.666080531991E+02  energy without entropy=  -0.666189994585E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1609
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5548: real time    0.5549
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7176: real time    0.7178

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.6060873E-07  (-0.2855936E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6165267 magnetization 

  free energy =  -0.666080532597E+02  energy without entropy=  -0.666189997313E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0550: real time    0.0550
    FORLOC:  cpu time    0.0121: real time    0.0121
    FORNL :  cpu time    0.1652: real time    0.1652
    STRESS:  cpu time    0.4420: real time    0.4423
    FORCOR:  cpu time    0.1658: real time    0.1658
    FORHAR:  cpu time    0.0418: real time    0.0418
    MIXING:  cpu time    0.0288: real time    0.0288
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52895

 E6    (eV) :    -0.3643
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4759.91934  4782.18829 -5631.82730   133.09156     0.45181    -0.42377
  Hartree  4722.33749  4735.55201 -4574.72242    67.01518     0.20585    -0.20295
  E(xc)    -113.51949  -113.60824  -117.71846     0.49569     0.00117    -0.00110
  Local   -9830.07602 -9863.81076  9809.13230  -192.08162    -0.63609     0.61584
  n-local   -17.84729   -19.12121   -20.03996     1.19634    -0.00163     0.00131
  augment    -2.25228    -2.25269    -2.17613    -0.04327    -0.00003    -0.00004
  Kinetic   439.13399   447.51498   527.84836   -15.11907    -0.02153     0.01087
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26427    -0.21331    -0.00134     0.05128     0.00015    -0.00029
  -------------------------------------------------------------------------------------
  Total     -33.18617   -24.36857    -0.12259    -5.39390    -0.00030    -0.00013
  in kB     -94.88757   -69.67585    -0.35052   -15.42252    -0.00087    -0.00036
  external pressure =      -54.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.97 kB
  Total+kin.   -94.881     -69.668      -0.350     -15.420      -0.001      -0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13700577 eV

  energy  without entropy=      -67.14795224  energy(sigma->0) =      -67.13974239
  enthalpy is  TOTEN    =       -67.13697079 eV   P V=        0.00003497

 d Force = 0.1106107E-03[ 0.492E-04, 0.172E-03]  d Energy = 0.1096172E-03 0.994E-06
 d Force = 0.6161327E-01[ 0.614E-01, 0.618E-01]  d Ewald  = 0.6161314E-01 0.136E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136971  see above
  kinetic energy EKIN   =         0.002695
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.61 K)
  nose potential ES     =         4.438969
  nose kinetic   EPS    =         0.917936
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777371 eV

  maximum distance moved by ions :      0.25E-03

    WAVPRE:  cpu time    0.0358: real time    0.0358
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0383: real time    0.0383
     LOOP+:  cpu time    4.6142: real time    4.6181


--------------------------------------- Iteration    479(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1604
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6547: real time    0.6558
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0528: real time    0.0529
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    0.8767: real time    0.8780

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.1097385E-03  (-0.9687547E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164633 magnetization 

  free energy =  -0.666081629376E+02  energy without entropy=  -0.666191244891E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1627: real time    0.1637
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6806: real time    0.6815
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0528: real time    0.0528
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9257: real time    0.9276

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.2934244E-05  (-0.1665768E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164739 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4951
  2.7246  2.7246  0.6704  0.6704  2.6541  2.6019  2.5667  2.4055  2.4055  2.1508
  2.1508  2.2287  2.0853  1.8559  1.8559  1.8773  1.7379  1.7379  1.3457  1.3457
  0.7204  0.7204  0.1993  1.3833  1.3833  0.6397  0.6397  0.4791  0.5807  0.7795
  0.7795  0.8889  0.8889  1.2988  1.1528

  free energy =  -0.666081658718E+02  energy without entropy=  -0.666191251372E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1608
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7066: real time    0.7069
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0255: real time    0.0256
    --------------------------------------------
      LOOP:  cpu time    0.9493: real time    0.9496

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.2304738E-05  (-0.1069753E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4745
  0.3497  0.3497  0.8706  0.8706  0.2481  2.7971  2.5210  2.5210  2.4699  2.4699
  2.6001  2.5638  2.1522  2.1522  0.7304  0.7304  0.5815  0.5815  0.7628  0.7628
  0.5780  1.3654  1.3654  0.9019  0.9019  1.9959  1.9959  1.6034  1.6034  2.2327
  2.0704  1.8762  1.5581  1.5581  1.3407  1.0484

  free energy =  -0.666081681766E+02  energy without entropy=  -0.666191279842E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1628: real time    0.1628
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5167: real time    0.5187
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6815: real time    0.6836

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.4320200E-06  (-0.2919177E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164722 magnetization 

  free energy =  -0.666081686086E+02  energy without entropy=  -0.666191287026E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0539: real time    0.0539
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1633: real time    0.1633
    STRESS:  cpu time    0.4374: real time    0.4374
    FORCOR:  cpu time    0.1716: real time    0.1716
    FORHAR:  cpu time    0.0431: real time    0.0431
    MIXING:  cpu time    0.0256: real time    0.0256
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52894

 E6    (eV) :    -0.3643
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4760.13917  4781.93697 -5631.82700   132.97833     0.46310    -0.43859
  Hartree  4722.37390  4735.48732 -4574.72484    66.98859     0.21111    -0.21096
  E(xc)    -113.51742  -113.60764  -117.71714     0.49544     0.00120    -0.00113
  Local   -9830.30567 -9863.53382  9809.13871  -191.95696    -0.65207     0.63872
  n-local   -17.84497   -19.11796   -20.03680     1.19467    -0.00174     0.00132
  augment    -2.25208    -2.25221    -2.17592    -0.04317    -0.00004    -0.00005
  Kinetic   439.10362   447.52401   527.83880   -15.09548    -0.02210     0.01086
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26378    -0.21324    -0.00134     0.05135     0.00015    -0.00031
  -------------------------------------------------------------------------------------
  Total     -33.18486   -24.39422    -0.12317    -5.38723    -0.00039    -0.00013
  in kB     -94.88383   -69.74919    -0.35217   -15.40344    -0.00112    -0.00038
  external pressure =      -55.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -54.99 kB
  Total+kin.   -94.877     -69.740      -0.352     -15.401      -0.002       0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13710375 eV

  energy  without entropy=      -67.14806385  energy(sigma->0) =      -67.13984378
  enthalpy is  TOTEN    =       -67.13706878 eV   P V=        0.00003497

 d Force = 0.9788003E-04[ 0.316E-04, 0.164E-03]  d Energy = 0.9798467E-04-0.105E-06
 d Force = 0.3118193E-01[ 0.310E-01, 0.314E-01]  d Ewald  = 0.3118178E-01 0.147E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1660: real time    0.1660


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.137069  see above
  kinetic energy EKIN   =         0.002714
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.62 K)
  nose potential ES     =         4.447897
  nose kinetic   EPS    =         0.909086
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777372 eV

  maximum distance moved by ions :      0.25E-03

    WAVPRE:  cpu time    0.0364: real time    0.0364
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0379: real time    0.0379
     LOOP+:  cpu time    4.5883: real time    4.5938


--------------------------------------- Iteration    480(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1634: real time    0.1634
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6418: real time    0.6418
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.8709: real time    0.8710

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.7806745E-04  (-0.9720039E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164262 magnetization 

  free energy =  -0.666082462440E+02  energy without entropy=  -0.666192193729E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1802: real time    0.1806
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6772: real time    0.6796
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0554
    MIXING:  cpu time    0.0298: real time    0.0298
    --------------------------------------------
      LOOP:  cpu time    0.9444: real time    0.9476

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.5009935E-05  (-0.1683933E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164373 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5190
  2.8936  2.8936  0.3502  0.3502  2.7173  2.7173  2.6977  0.9206  0.9206  2.5829
  2.4396  2.4396  0.2098  2.3672  2.0537  2.0537  2.1670  2.1670  1.6430  1.6430
  1.8593  1.8593  0.8264  0.8264  1.7565  1.7565  0.6151  0.6151  0.6459  0.6459
  0.6168  0.9254  0.9254  1.0390  1.0390  1.2544  1.2544  1.0340

  free energy =  -0.666082512539E+02  energy without entropy=  -0.666192215987E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1645: real time    0.1645
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7350: real time    0.7352
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.9859: real time    0.9861

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.1791393E-05  (-0.1051992E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5062
  2.9050  2.9050  2.8785  2.8785  0.2680  0.2680  0.9879  0.9879  2.5511  2.5511
  2.4330  2.4330  2.0353  2.0353  2.2190  2.2190  2.1869  1.8023  1.8023  1.7747
  1.7747  1.8222  1.8222  0.2096  0.8201  0.8201  0.7810  0.7810  0.5837  0.5837
  0.5468  0.5468  1.2876  1.2876  0.9137  0.9137  1.0347  1.0347  1.0574

  free energy =  -0.666082530453E+02  energy without entropy=  -0.666192243503E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1633: real time    0.1633
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5637: real time    0.5655
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7290: real time    0.7308

 eigenvalue-minimisations  :   148
 total energy-change (2. order) : 0.6239907E-07  (-0.3244656E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164358 magnetization 

  free energy =  -0.666082529829E+02  energy without entropy=  -0.666192246680E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0528: real time    0.0528
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1636: real time    0.1636
    STRESS:  cpu time    0.4381: real time    0.4382
    FORCOR:  cpu time    0.1717: real time    0.1717
    FORHAR:  cpu time    0.0441: real time    0.0441
    MIXING:  cpu time    0.0282: real time    0.0283
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52891

 E6    (eV) :    -0.3643
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0055: real time    0.0055

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4760.37090  4781.70380 -5631.82676   132.87359     0.47174    -0.45057
  Hartree  4722.41711  4735.43803 -4574.72067    66.97147     0.21514    -0.21752
  E(xc)    -113.51594  -113.60767  -117.71645     0.49519     0.00122    -0.00116
  Local   -9830.55197 -9863.28858  9809.13666  -191.85110    -0.66432     0.65731
  n-local   -17.84385   -19.11564   -20.03451     1.19310    -0.00183     0.00132
  augment    -2.25197    -2.25182    -2.17579    -0.04307    -0.00004    -0.00005
  Kinetic   439.07775   447.53835   527.83323   -15.07083    -0.02255     0.01084
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26320    -0.21311    -0.00134     0.05147     0.00015    -0.00032
  -------------------------------------------------------------------------------------
  Total     -33.17881   -24.41429    -0.12328    -5.38018    -0.00049    -0.00015
  in kB     -94.86653   -69.80655    -0.35249   -15.38329    -0.00139    -0.00044
  external pressure =      -55.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -55.00 kB
  Total+kin.   -94.861     -69.797      -0.352     -15.382      -0.002      -0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13716623 eV

  energy  without entropy=      -67.14813792  energy(sigma->0) =      -67.13990915
  enthalpy is  TOTEN    =       -67.13713126 eV   P V=        0.00003497

 d Force = 0.6329860E-04[-0.725E-05, 0.134E-03]  d Energy = 0.6247922E-04 0.819E-06
 d Force = 0.1215523E-02[ 0.103E-02, 0.140E-02]  d Ewald  = 0.1215194E-02 0.329E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1645: real time    0.1645


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.137131  see above
  kinetic energy EKIN   =         0.002698
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.61 K)
  nose potential ES     =         4.456782
  nose kinetic   EPS    =         0.900279
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777372 eV

  maximum distance moved by ions :      0.27E-03


 mean value of Nose-termostat <S>:     7.132 mean value of <T> :     2.642
 mean temperature <T/S>/<1/S>  :     2.643

    WAVPRE:  cpu time    0.0356: real time    0.0357
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    4.6865: real time    4.6920


--------------------------------------- Iteration    481(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1628: real time    0.1628
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6333: real time    0.6334
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0526: real time    0.0526
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8569: real time    0.8570

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.2756195E-04  (-0.9600393E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164073 magnetization 

  free energy =  -0.666082806073E+02  energy without entropy=  -0.666192624704E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1654: real time    0.1655
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6890: real time    0.6891
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0535: real time    0.0535
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    0.9348: real time    0.9350

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.5533881E-05  (-0.1694680E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164202 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5305
  3.1564  0.1960  0.1960  2.8110  2.8110  2.9016  0.1332  1.0213  1.0213  2.4673
  2.4673  2.4948  2.1142  2.1142  2.3141  2.0792  2.0792  1.9682  1.9682  1.7443
  1.7443  1.5004  1.5004  0.7526  0.7526  0.5725  0.5725  1.0763  1.0763  0.6602
  0.8000  0.8000  1.0258  1.0258  1.3988  1.7825

  free energy =  -0.666082861412E+02  energy without entropy=  -0.666192646628E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1613: real time    0.1624
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7464: real time    0.7465
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0533: real time    0.0533
    MIXING:  cpu time    0.0262: real time    0.0262
    --------------------------------------------
      LOOP:  cpu time    0.9892: real time    0.9904

 eigenvalue-minimisations  :   234
 total energy-change (2. order) :-0.1136563E-05  (-0.9952054E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164187 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5247
  3.4265  2.8913  2.7582  2.7582  0.2007  0.0885  2.4623  2.4623  2.4594  2.3903
  2.1071  2.1071  2.1882  2.1622  1.9542  1.9542  1.1128  1.1128  1.7278  1.7278
  1.7983  1.5430  1.5430  0.2661  1.3404  1.0806  1.0806  0.5527  0.5527  1.1358
  0.8987  0.8987  0.6483  0.6483  0.9311  0.7219  0.7219

  free energy =  -0.666082872777E+02  energy without entropy=  -0.666192658264E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1608: real time    0.1608
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5197: real time    0.5198
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0532: real time    0.0532
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    0.7635: real time    0.7637

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1835320E-05  (-0.4981298E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5161
  3.2451  3.0548  2.7478  2.7478  0.2147  0.0811  2.4625  2.4625  2.4350  2.3903
  2.3903  2.1036  2.1036  2.1506  2.0098  2.0098  1.7598  1.7598  1.7901  1.4005
  1.4005  1.0142  1.0142  0.2177  1.4252  1.2584  1.2584  0.6682  0.6682  0.5724
  0.5724  1.1889  0.6133  0.9257  0.9257  0.8031  0.8031  0.9614

  free energy =  -0.666082891131E+02  energy without entropy=  -0.666192684356E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1713: real time    0.1715
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.4944: real time    0.4949
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6677: real time    0.6684

 eigenvalue-minimisations  :   124
 total energy-change (2. order) :-0.7336557E-06  (-0.2700275E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164185 magnetization 

  free energy =  -0.666082898467E+02  energy without entropy=  -0.666192702592E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0530: real time    0.0530
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1630: real time    0.1630
    STRESS:  cpu time    0.4408: real time    0.4408
    FORCOR:  cpu time    0.1700: real time    0.1700
    FORHAR:  cpu time    0.0428: real time    0.0434
    MIXING:  cpu time    0.0338: real time    0.0342
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52889

 E6    (eV) :    -0.3643
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0055

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4760.60542  4781.49682 -5631.82659   132.78492     0.47783    -0.45970
  Hartree  4722.46599  4735.40529 -4574.71053    66.96498     0.21797    -0.22256
  E(xc)    -113.51511  -113.60834  -117.71640     0.49494     0.00123    -0.00118
  Local   -9830.80587 -9863.08273  9809.12655  -191.77171    -0.67290     0.67148
  n-local   -17.84397   -19.11422   -20.03311     1.19170    -0.00191     0.00132
  augment    -2.25197    -2.25156    -2.17573    -0.04298    -0.00004    -0.00006
  Kinetic   439.05748   447.55715   527.83168   -15.04659    -0.02286     0.01082
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26255    -0.21294    -0.00134     0.05163     0.00014    -0.00033
  -------------------------------------------------------------------------------------
  Total     -33.16822   -24.42819    -0.12312    -5.37311    -0.00054    -0.00020
  in kB     -94.83624   -69.84630    -0.35202   -15.36307    -0.00154    -0.00058
  external pressure =      -55.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =    -55.01 kB
  Total+kin.   -94.831     -69.837      -0.352     -15.362      -0.002      -0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13717843 eV

  energy  without entropy=      -67.14815884  energy(sigma->0) =      -67.13992353
  enthalpy is  TOTEN    =       -67.13714345 eV   P V=        0.00003497

 d Force = 0.1235225E-04[-0.603E-04, 0.850E-04]  d Energy = 0.1219327E-04 0.159E-06
 d Force =-0.2771347E-01[-0.279E-01,-0.275E-01]  d Ewald  =-0.2771358E-01 0.111E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1652: real time    0.1666


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.137143  see above
  kinetic energy EKIN   =         0.002634
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.55 K)
  nose potential ES     =         4.465624
  nose kinetic   EPS    =         0.891514
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777372 eV

  maximum distance moved by ions :      0.28E-03

    WAVPRE:  cpu time    0.0362: real time    0.0362
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0367: real time    0.0367
     LOOP+:  cpu time    5.3736: real time    5.3784


--------------------------------------- Iteration    482(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1617: real time    0.1617
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6551: real time    0.6554
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.8798: real time    0.8801

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.3200014E-04  (-0.9292484E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164057 magnetization 

  free energy =  -0.666082571129E+02  energy without entropy=  -0.666192444809E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1673: real time    0.1673
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7039: real time    0.7042
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0352: real time    0.0353
    --------------------------------------------
      LOOP:  cpu time    0.9695: real time    0.9699

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.7195568E-05  (-0.1650412E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164199 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5004
  3.3935  0.0782  0.4278  0.4278  0.9852  0.9852  0.2733  2.6796  2.4227  2.4227
  2.4766  2.4766  2.2751  2.2751  2.2736  2.2736  2.0690  2.0690  2.0918  1.6836
  1.6836  1.8536  1.2656  1.2656  1.3486  1.3486  0.5214  1.0339  1.0339  0.7758
  0.7758  0.6869  1.0047  1.0047  0.8528

  free energy =  -0.666082643085E+02  energy without entropy=  -0.666192488138E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1630: real time    0.1630
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7542: real time    0.7542
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0258: real time    0.0258
    --------------------------------------------
      LOOP:  cpu time    1.0022: real time    1.0022

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.1225859E-05  (-0.9679891E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5052
  3.3983  0.0697  1.0748  1.0748  0.4172  0.4172  2.4617  2.4617  2.6547  2.4968
  2.4968  2.3854  2.3854  2.1882  2.1882  2.1608  2.1608  1.5153  1.5153  0.2523
  1.9967  1.8529  1.3930  1.3930  1.5718  1.5718  1.1291  1.1291  0.6393  0.6393
  0.8340  0.8340  0.7012  0.9537  0.9537  0.8194

  free energy =  -0.666082655343E+02  energy without entropy=  -0.666192495554E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1689: real time    0.1689
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5337: real time    0.5345
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7046: real time    0.7054

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.5507977E-06  (-0.2876378E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164189 magnetization 

  free energy =  -0.666082660851E+02  energy without entropy=  -0.666192490544E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0780: real time    0.0780
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1911: real time    0.1912
    STRESS:  cpu time    0.4493: real time    0.4495
    FORCOR:  cpu time    0.1816: real time    0.1817
    FORHAR:  cpu time    0.0431: real time    0.0431
    MIXING:  cpu time    0.0263: real time    0.0268
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52886

 E6    (eV) :    -0.3643
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4760.83406  4781.32310 -5631.82652   132.71899     0.48143    -0.46597
  Hartree  4722.51573  4735.39288 -4574.69401    66.97238     0.21965    -0.22617
  E(xc)    -113.51496  -113.60960  -117.71702     0.49472     0.00124    -0.00119
  Local   -9831.05431 -9862.92696  9809.10803  -191.72846    -0.67794     0.68136
  n-local   -17.84531   -19.11350   -20.03253     1.19052    -0.00196     0.00131
  augment    -2.25207    -2.25143    -2.17575    -0.04289    -0.00005    -0.00006
  Kinetic   439.04452   447.57893   527.83401   -15.02495    -0.02308     0.01083
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26185    -0.21276    -0.00134     0.05182     0.00014    -0.00034
  -------------------------------------------------------------------------------------
  Total     -33.15185   -24.43700    -0.12277    -5.36785    -0.00057    -0.00020
  in kB     -94.78944   -69.87149    -0.35104   -15.34803    -0.00162    -0.00058
  external pressure =      -55.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -55.00 kB
  Total+kin.   -94.784     -69.862      -0.351     -15.348      -0.002      -0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13712878 eV

  energy  without entropy=      -67.14811175  energy(sigma->0) =      -67.13987452
  enthalpy is  TOTEN    =       -67.13709381 eV   P V=        0.00003497

 d Force =-0.4790933E-04[-0.121E-03, 0.255E-04]  d Energy =-0.4964504E-04 0.174E-05
 d Force =-0.5500199E-01[-0.552E-01,-0.548E-01]  d Ewald  =-0.5500207E-01 0.765E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1615: real time    0.1616


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.137094  see above
  kinetic energy EKIN   =         0.002513
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.43 K)
  nose potential ES     =         4.474423
  nose kinetic   EPS    =         0.882789
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777370 eV

  maximum distance moved by ions :      0.29E-03

    WAVPRE:  cpu time    0.0356: real time    0.0356
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0376: real time    0.0376
     LOOP+:  cpu time    4.7806: real time    4.7831


--------------------------------------- Iteration    483(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1614
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6344: real time    0.6344
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.8572: real time    0.8572

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.9237302E-04  (-0.8785395E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164230 magnetization 

  free energy =  -0.666081731613E+02  energy without entropy=  -0.666191599052E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1644: real time    0.1644
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6756: real time    0.6756
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0332: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time    0.9341: real time    0.9342

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.8749961E-05  (-0.1603179E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164412 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5217
  3.7106  0.4744  0.4744  0.0509  1.1369  1.1369  1.9201  1.9201  2.6885  2.4235
  2.4235  2.4527  2.4527  2.3267  2.3267  2.2607  2.2607  2.1885  2.1885  1.9095
  1.9095  1.5019  1.5019  0.3435  1.6154  1.4001  1.4001  0.9929  0.9929  0.7434
  0.7434  0.7614  0.7614  0.7519  0.7917  1.0335  0.9260  0.9260

  free energy =  -0.666081819113E+02  energy without entropy=  -0.666191647148E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1717: real time    0.1719
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7589: real time    0.7590
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    1.0156: real time    1.0158

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1700660E-05  (-0.9050177E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164396 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5096
  3.4294  0.0817  2.7064  2.4696  2.4696  2.3647  2.3647  2.3672  2.3672  2.3546
  2.3546  2.0882  2.0882  1.8362  1.8362  1.4702  1.4702  2.0645  1.8635  1.8635
  0.4845  0.4845  1.2040  1.2040  1.3944  1.3944  1.4820  0.4171  0.5312  0.5312
  0.7964  0.7964  0.7894  0.7894  0.7506  1.1130  0.9126  0.9126  0.9758

  free energy =  -0.666081836119E+02  energy without entropy=  -0.666191664948E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1682: real time    0.1682
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5315: real time    0.5315
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0536: real time    0.0537
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.7841: real time    0.7842

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1420481E-05  (-0.6815558E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164397 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5422
  3.0686  0.1028  0.5782  0.5782  1.2265  1.2265  2.7841  0.4524  0.4524  0.6955
  0.6955  2.3389  2.3389  1.7315  1.7315  1.1055  1.1055  0.8628  0.8628  0.7776
  1.9420  1.9420  1.0759  1.0759  1.2364  1.7114  1.7114  2.5329  2.5329  2.3966
  2.3966  2.2289  2.2289  2.0772  2.1717

  free energy =  -0.666081850324E+02  energy without entropy=  -0.666191662342E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1661: real time    0.1662
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5161: real time    0.5163
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0517: real time    0.0517
    MIXING:  cpu time    0.0245: real time    0.0245
    --------------------------------------------
      LOOP:  cpu time    0.7605: real time    0.7607

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.1323146E-05  (-0.5805868E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5457
  0.1001  0.5605  0.5605  3.0516  1.3941  1.3941  0.4224  0.4224  0.6766  0.6766
  2.8284  0.7522  0.7522  1.1319  1.1319  0.7745  1.7837  1.7837  1.0624  1.0624
  1.0583  1.2430  2.6576  2.4035  2.4035  2.1135  2.1135  1.7697  1.7697  1.7970
  2.5132  2.3890  2.3890  2.2599  2.2599  2.1840

  free energy =  -0.666081863556E+02  energy without entropy=  -0.666191650436E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1637: real time    0.1637
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5387: real time    0.5388
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7045: real time    0.7045

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.8260313E-06  (-0.1776953E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164404 magnetization 

  free energy =  -0.666081871816E+02  energy without entropy=  -0.666191660957E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0521: real time    0.0521
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1615: real time    0.1615
    STRESS:  cpu time    0.4376: real time    0.4376
    FORCOR:  cpu time    0.1671: real time    0.1672
    FORHAR:  cpu time    0.0420: real time    0.0420
    MIXING:  cpu time    0.0254: real time    0.0254
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52884

 E6    (eV) :    -0.3642
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.04873  4781.18855 -5631.82652   132.68143     0.48263    -0.46939
  Hartree  4722.56323  4735.40200 -4574.67113    66.99489     0.22015    -0.22827
  E(xc)    -113.51548  -113.61141  -117.71823     0.49455     0.00125    -0.00120
  Local   -9831.28642 -9862.82759  9809.08165  -191.72744    -0.67948     0.68686
  n-local   -17.84828   -19.11358   -20.03295     1.18969    -0.00199     0.00130
  augment    -2.25225    -2.25142    -2.17584    -0.04281    -0.00005    -0.00006
  Kinetic   439.04090   447.60257   527.84028   -15.00741    -0.02318     0.01087
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26113    -0.21260    -0.00134     0.05204     0.00013    -0.00034
  -------------------------------------------------------------------------------------
  Total     -33.12834   -24.44113    -0.12173    -5.36506    -0.00053    -0.00023
  in kB     -94.72221   -69.88331    -0.34804   -15.34005    -0.00152    -0.00065
  external pressure =      -54.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -54.98 kB
  Total+kin.   -94.717     -69.875      -0.348     -15.341      -0.002      -0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13702414 eV

  energy  without entropy=      -67.14800306  energy(sigma->0) =      -67.13976887
  enthalpy is  TOTEN    =       -67.13698917 eV   P V=        0.00003497

 d Force =-0.1077420E-03[-0.179E-03,-0.368E-04]  d Energy =-0.1046393E-03-0.310E-05
 d Force =-0.8010838E-01[-0.803E-01,-0.799E-01]  d Ewald  =-0.8010843E-01 0.422E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1713: real time    0.1714


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136989  see above
  kinetic energy EKIN   =         0.002337
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.26 K)
  nose potential ES     =         4.483178
  nose kinetic   EPS    =         0.874103
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777372 eV

  maximum distance moved by ions :      0.28E-03

    WAVPRE:  cpu time    0.0356: real time    0.0356
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0440: real time    0.0440
     LOOP+:  cpu time    6.2126: real time    6.2135


--------------------------------------- Iteration    484(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1615: real time    0.1615
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6925: real time    0.6943
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0602: real time    0.0602
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.9226: real time    0.9245

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.1420993E-03  (-0.8082614E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164585 magnetization 

  free energy =  -0.666080442563E+02  energy without entropy=  -0.666190265791E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1638: real time    0.1638
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6573: real time    0.6578
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.9078: real time    0.9084

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.9037277E-05  (-0.1483247E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5211
  0.0862  2.9570  2.9570  0.5567  0.5567  1.4457  1.4457  2.6337  2.4804  2.4804
  1.8011  1.8011  2.5212  2.3951  2.3951  2.1553  2.1553  2.2556  2.1831  2.0333
  2.0333  2.0733  1.2568  1.2568  1.3844  1.3844  0.6003  0.6003  0.7524  0.7524
  1.1227  1.0447  1.0447  0.4764  0.5222  0.7412  0.7412  0.7203

  free energy =  -0.666080532936E+02  energy without entropy=  -0.666190307087E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1664: real time    0.1664
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7744: real time    0.7750
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    1.0317: real time    1.0325

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1946029E-05  (-0.9039259E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5045
  2.9821  2.9821  0.0985  0.5991  0.5991  2.6358  2.6157  2.4803  2.4803  1.4599
  1.4599  2.1811  2.1811  2.2155  2.2155  2.3800  2.3800  2.2706  2.0678  1.7997
  1.7997  1.6876  0.3747  0.3747  1.1949  1.1949  0.7499  0.7499  0.6950  0.6950
  1.4503  1.2754  1.2754  1.0551  1.0551  0.7267  0.7267  0.7862  0.7237

  free energy =  -0.666080552396E+02  energy without entropy=  -0.666190318771E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5319: real time    0.5324
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6928: real time    0.6934

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2646070E-06  (-0.1762000E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6164773 magnetization 

  free energy =  -0.666080555042E+02  energy without entropy=  -0.666190324225E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0528: real time    0.0529
    FORLOC:  cpu time    0.0182: real time    0.0182
    FORNL :  cpu time    0.1687: real time    0.1687
    STRESS:  cpu time    0.4349: real time    0.4349
    FORCOR:  cpu time    0.1837: real time    0.1837
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0277: real time    0.0277
    OFIELD:  cpu time    0.0001: real time    0.0001

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52881

 E6    (eV) :    -0.3642
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0059: real time    0.0059

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.24207  4781.09780 -5631.82661   132.67650     0.48146    -0.47001
  Hartree  4722.61101  4735.42583 -4574.64385    67.02850     0.21955    -0.22886
  E(xc)    -113.51668  -113.61376  -117.72005     0.49445     0.00125    -0.00120
  Local   -9831.49988 -9862.78000  9809.04869  -191.76688    -0.67765     0.68798
  n-local   -17.85199   -19.11457   -20.03411     1.18910    -0.00201     0.00127
  augment    -2.25252    -2.25154    -2.17600    -0.04274    -0.00005    -0.00006
  Kinetic   439.04269   447.62816   527.84930   -14.99299    -0.02315     0.01092
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.26039    -0.21246    -0.00134     0.05226     0.00013    -0.00034
  -------------------------------------------------------------------------------------
  Total     -33.10336   -24.43817    -0.12162    -5.36182    -0.00047    -0.00029
  in kB     -94.65078   -69.87486    -0.34775   -15.33079    -0.00135    -0.00083
  external pressure =      -54.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -54.95 kB
  Total+kin.   -94.646     -69.867      -0.348     -15.332      -0.002      -0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13686801 eV

  energy  without entropy=      -67.14784492  energy(sigma->0) =      -67.13961223
  enthalpy is  TOTEN    =       -67.13683303 eV   P V=        0.00003497

 d Force =-0.1570734E-03[-0.223E-03,-0.906E-04]  d Energy =-0.1561368E-03-0.937E-06
 d Force =-0.1024973E+00[-0.103E+00,-0.102E+00]  d Ewald  =-0.1024973E+00 0.173E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1607


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136833  see above
  kinetic energy EKIN   =         0.002118
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.05 K)
  nose potential ES     =         4.491890
  nose kinetic   EPS    =         0.865454
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777371 eV

  maximum distance moved by ions :      0.27E-03

    WAVPRE:  cpu time    0.0366: real time    0.0366
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0384: real time    0.0384
     LOOP+:  cpu time    4.7280: real time    4.7319


--------------------------------------- Iteration    485(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1675: real time    0.1675
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6557: real time    0.6559
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8863: real time    0.8864

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.1738075E-03  (-0.7281846E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6165102 magnetization 

  free energy =  -0.666078814321E+02  energy without entropy=  -0.666188600763E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1578
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.6794: real time    0.6795
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    0.9197: real time    0.9198

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.9023175E-05  (-0.1365751E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6165329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5242
  3.0920  0.1180  0.4849  0.4849  1.5466  1.5466  2.6164  2.6164  2.5614  2.5614
  1.6398  1.6398  2.3834  2.3439  2.3439  2.1351  2.1351  2.2883  1.9312  1.9312
  1.9511  1.5623  1.5623  0.7286  0.7286  1.3126  1.3126  0.5284  0.6932  0.6932
  0.6166  0.8983  0.8983  1.0224  1.0224  0.9417

  free energy =  -0.666078904552E+02  energy without entropy=  -0.666188634727E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1571: real time    0.1571
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7354: real time    0.7354
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0271: real time    0.0271
    --------------------------------------------
      LOOP:  cpu time    0.9779: real time    0.9779

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.1419258E-05  (-0.8320156E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6165311 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5176
  0.1287  0.7163  0.7163  1.6175  1.6175  3.1013  0.7894  0.7894  0.6838  0.6838
  0.5501  0.5501  0.5908  0.8706  0.8706  0.9088  1.0271  1.0271  1.2580  1.2580
  1.6520  1.6520  1.5946  1.5946  2.0198  2.0198  2.6159  2.6159  2.4888  2.4888
  2.1933  2.1933  1.9494  2.3497  2.3497  2.3790  2.2412

  free energy =  -0.666078918745E+02  energy without entropy=  -0.666188645827E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1569
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5311: real time    0.5311
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6899: real time    0.6899

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1263652E-07  (-0.2401702E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6165311 magnetization 

  free energy =  -0.666078918871E+02  energy without entropy=  -0.666188648416E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0540: real time    0.0540
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1655: real time    0.1655
    STRESS:  cpu time    0.4470: real time    0.4470
    FORCOR:  cpu time    0.1666: real time    0.1666
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0268: real time    0.0268
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52879

 E6    (eV) :    -0.3642
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.40815  4781.05380 -5631.82678   132.70679     0.47797    -0.46791
  Hartree  4722.65544  4735.46836 -4574.61329    67.07438     0.21786    -0.22799
  E(xc)    -113.51846  -113.61649  -117.72238     0.49442     0.00124    -0.00119
  Local   -9831.68511 -9862.79166  9809.01087  -191.85049    -0.67251     0.68488
  n-local   -17.85675   -19.11624   -20.03617     1.18881    -0.00201     0.00125
  augment    -2.25287    -2.25177    -2.17622    -0.04270    -0.00005    -0.00005
  Kinetic   439.05199   447.65383   527.86186   -14.98333    -0.02300     0.01099
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25966    -0.21236    -0.00134     0.05248     0.00013    -0.00034
  -------------------------------------------------------------------------------------
  Total     -33.07491   -24.43017    -0.12110    -5.35964    -0.00038    -0.00035
  in kB     -94.56946   -69.85197    -0.34625   -15.32454    -0.00109    -0.00100
  external pressure =      -54.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -54.92 kB
  Total+kin.   -94.565     -69.845      -0.346     -15.326      -0.001      -0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13668194 eV

  energy  without entropy=      -67.14765490  energy(sigma->0) =      -67.13942518
  enthalpy is  TOTEN    =       -67.13664697 eV   P V=        0.00003497

 d Force =-0.1874303E-03[-0.247E-03,-0.127E-03]  d Energy =-0.1860603E-03-0.137E-05
 d Force =-0.1219113E+00[-0.122E+00,-0.122E+00]  d Ewald  =-0.1219113E+00 0.456E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1558: real time    0.1558


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136647  see above
  kinetic energy EKIN   =         0.001876
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.81 K)
  nose potential ES     =         4.500559
  nose kinetic   EPS    =         0.856842
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777371 eV

  maximum distance moved by ions :      0.25E-03

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0384: real time    0.0384
     LOOP+:  cpu time    4.6252: real time    4.6256


--------------------------------------- Iteration    486(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1584: real time    0.1584
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7137: real time    0.7138
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.9359: real time    0.9360

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.1804292E-03  (-0.6458170E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6165789 magnetization 

  free energy =  -0.666077114454E+02  energy without entropy=  -0.666186849460E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6762: real time    0.6762
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.9201: real time    0.9201

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.7051466E-05  (-0.1233053E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6166017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5099
  0.0867  0.6781  0.6781  3.1921  1.5984  1.5984  0.5500  0.5500  0.6988  0.6988
  0.6903  0.6903  0.5935  0.7116  0.7116  0.7835  1.1357  1.1357  1.2751  1.2751
  1.0144  2.0514  2.0514  2.7337  2.7337  1.5980  1.5980  1.5828  1.5828  2.0322
  2.0322  2.5104  2.5104  1.9431  2.1231  2.3480  2.3480  2.3904  2.3689

  free energy =  -0.666077184968E+02  energy without entropy=  -0.666186869604E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1643: real time    0.1644
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7315: real time    0.7315
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.9803: real time    0.9803

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.1273568E-05  (-0.7941456E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6166021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5464
  1.0752  1.0752  3.0802  0.0519  1.8354  1.8354  2.7403  2.7403  2.5184  2.5184
  2.5556  2.4797  2.3201  2.1719  2.1719  1.9264  1.9264  1.8616  1.8616  1.5522
  1.5522  1.6355  0.4105  0.6058  0.6058  0.9888  0.9888  0.9022  0.9022  0.5737
  0.7092  0.8089  0.8601  1.1982  1.0852

  free energy =  -0.666077197704E+02  energy without entropy=  -0.666186889520E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1574
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.4925: real time    0.4925
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.7338: real time    0.7338

 eigenvalue-minimisations  :   124
 total energy-change (2. order) :-0.1397030E-05  (-0.3497264E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6166029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5489
  1.2599  1.2599  0.0319  1.8651  1.8651  2.8134  2.8134  2.8681  2.5732  2.5241
  2.5241  2.4976  2.2303  2.2303  2.3156  1.8095  1.8095  1.8821  1.8821  1.8747
  1.8747  0.8181  0.8181  0.5684  0.5684  0.9692  0.9692  0.5493  0.8519  0.8519
  0.7159  0.7159  0.8409  0.9473  1.3848  1.3848

  free energy =  -0.666077211674E+02  energy without entropy=  -0.666186913597E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1586: real time    0.1586
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5734: real time    0.5734
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7339: real time    0.7339

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.4333942E-06  (-0.2143919E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6166029 magnetization 

  free energy =  -0.666077216008E+02  energy without entropy=  -0.666186922772E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0536: real time    0.0536
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    0.1619: real time    0.1619
    STRESS:  cpu time    0.4403: real time    0.4403
    FORCOR:  cpu time    0.1795: real time    0.1795
    FORHAR:  cpu time    0.0442: real time    0.0442
    MIXING:  cpu time    0.0257: real time    0.0257
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52877

 E6    (eV) :    -0.3642
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.54239  4781.05786 -5631.82702   132.77313     0.47216    -0.46316
  Hartree  4722.69927  4735.52717 -4574.58191    67.13000     0.21508    -0.22562
  E(xc)    -113.52060  -113.61940  -117.72499     0.49446     0.00122    -0.00117
  Local   -9831.84153 -9862.86036  9808.97130  -191.97569    -0.66407     0.67756
  n-local   -17.86245   -19.11884   -20.03935     1.18879    -0.00199     0.00123
  augment    -2.25328    -2.25211    -2.17649    -0.04268    -0.00005    -0.00005
  Kinetic   439.06825   447.67991   527.87893   -14.97824    -0.02272     0.01106
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25895    -0.21230    -0.00134     0.05269     0.00012    -0.00033
  -------------------------------------------------------------------------------------
  Total     -33.04454   -24.41571    -0.11853    -5.35755    -0.00024    -0.00049
  in kB     -94.48261   -69.81064    -0.33890   -15.31856    -0.00069    -0.00140
  external pressure =      -54.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -54.87 kB
  Total+kin.   -94.478     -69.805      -0.339     -15.320      -0.001      -0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13649169 eV

  energy  without entropy=      -67.14746237  energy(sigma->0) =      -67.13923436
  enthalpy is  TOTEN    =       -67.13645672 eV   P V=        0.00003497

 d Force =-0.1924413E-03[-0.245E-03,-0.140E-03]  d Energy =-0.1902549E-03-0.219E-05
 d Force =-0.1380564E+00[-0.138E+00,-0.138E+00]  d Ewald  =-0.1380564E+00 0.249E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1607: real time    0.1607


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136457  see above
  kinetic energy EKIN   =         0.001636
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.58 K)
  nose potential ES     =         4.509184
  nose kinetic   EPS    =         0.848265
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777371 eV

  maximum distance moved by ions :      0.22E-03

    WAVPRE:  cpu time    0.0379: real time    0.0379
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0377: real time    0.0377
     LOOP+:  cpu time    5.4652: real time    5.4654


--------------------------------------- Iteration    487(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1560: real time    0.1560
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6542: real time    0.6542
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8740: real time    0.8740

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.1597577E-03  (-0.5709181E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6166646 magnetization 

  free energy =  -0.666075614097E+02  energy without entropy=  -0.666185316791E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1562
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7060: real time    0.7060
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0536: real time    0.0536
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.9454: real time    0.9454

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.8302362E-05  (-0.1114326E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6166850 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5479
  2.9394  2.9394  1.9634  1.9634  2.8035  2.4395  2.4395  2.5575  2.5092  2.4189
  2.4189  2.3114  1.8389  1.8389  2.0364  2.0364  0.0398  0.4468  0.4468  1.9318
  1.9318  1.7385  1.7385  0.6069  0.6069  1.0147  1.0147  0.4526  0.5610  1.0098
  1.0098  0.6522  0.7175  0.7926  0.8653  0.9440  1.4215  1.4215

  free energy =  -0.666075697121E+02  energy without entropy=  -0.666185350810E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1590: real time    0.1590
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7433: real time    0.7434
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0555: real time    0.0555
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    0.9889: real time    0.9889

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.2045347E-05  (-0.8351946E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6166865 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5268
  3.0643  2.9785  2.9785  1.7760  1.7760  2.5538  2.5538  2.5508  2.4649  2.3494
  2.3494  1.8650  1.8650  2.3221  2.0699  2.0699  0.0171  0.4514  0.4514  0.5548
  0.5548  1.9720  1.9720  1.9029  1.6293  1.0667  1.0667  1.3633  1.3633  0.4670
  0.4670  1.0458  1.0458  0.8557  0.8557  0.7697  0.7697  0.6444  0.6729

  free energy =  -0.666075717574E+02  energy without entropy=  -0.666185377065E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0044: real time    0.0044
     EDDAV:  cpu time    0.5817: real time    0.5817
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7443: real time    0.7443

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2495331E-06  (-0.2273756E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6166865 magnetization 

  free energy =  -0.666075720069E+02  energy without entropy=  -0.666185381403E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0550: real time    0.0550
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1630: real time    0.1630
    STRESS:  cpu time    0.4455: real time    0.4455
    FORCOR:  cpu time    0.1692: real time    0.1693
    FORHAR:  cpu time    0.0445: real time    0.0445
    MIXING:  cpu time    0.0275: real time    0.0275
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52875

 E6    (eV) :    -0.3642
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.64178  4781.10953 -5631.82732   132.87436     0.46406    -0.45586
  Hartree  4722.73687  4735.60144 -4574.54757    67.19776     0.21126    -0.22190
  E(xc)    -113.52332  -113.62265  -117.72806     0.49458     0.00120    -0.00115
  Local   -9831.96037 -9862.98560  9808.92747  -192.14456    -0.65243     0.66632
  n-local   -17.86893   -19.12200   -20.04313     1.18912    -0.00194     0.00120
  augment    -2.25375    -2.25254    -2.17682    -0.04267    -0.00005    -0.00005
  Kinetic   439.09179   447.70467   527.89788   -14.97916    -0.02231     0.01116
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25826    -0.21228    -0.00134     0.05290     0.00012    -0.00032
  -------------------------------------------------------------------------------------
  Total     -33.01185   -24.39708    -0.11654    -5.35768    -0.00009    -0.00061
  in kB     -94.38913   -69.75736    -0.33321   -15.31896    -0.00027    -0.00174
  external pressure =      -54.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -54.82 kB
  Total+kin.   -94.385     -69.753      -0.333     -15.320      -0.000      -0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13632472 eV

  energy  without entropy=      -67.14729086  energy(sigma->0) =      -67.13906626
  enthalpy is  TOTEN    =       -67.13628975 eV   P V=        0.00003497

 d Force =-0.1712145E-03[-0.217E-03,-0.126E-03]  d Energy =-0.1669680E-03-0.425E-05
 d Force =-0.1507671E+00[-0.151E+00,-0.151E+00]  d Ewald  =-0.1507671E+00 0.601E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1574: real time    0.1574


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136290  see above
  kinetic energy EKIN   =         0.001424
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.38 K)
  nose potential ES     =         4.517766
  nose kinetic   EPS    =         0.839726
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777374 eV

  maximum distance moved by ions :      0.19E-03

    WAVPRE:  cpu time    0.0368: real time    0.0368
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0373: real time    0.0373
     LOOP+:  cpu time    4.7088: real time    4.7089


--------------------------------------- Iteration    488(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1595
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6187: real time    0.6192
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0558: real time    0.0558
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.8426: real time    0.8430

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1154914E-03  (-0.5110252E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6167643 magnetization 

  free energy =  -0.666074562661E+02  energy without entropy=  -0.666184219928E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1617: real time    0.1617
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7499: real time    0.7500
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0282: real time    0.0282
    --------------------------------------------
      LOOP:  cpu time    0.9966: real time    0.9968

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.1140179E-04  (-0.1033095E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6167810 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5436
  3.4801  0.0029  1.5543  1.5543  0.5516  0.5516  2.0277  2.0277  0.4018  0.8973
  0.8973  1.5776  1.5776  0.5248  0.6949  0.6949  0.6745  0.6745  1.5169  1.5169
  0.8985  1.1263  1.1263  1.1923  2.7554  2.3380  2.3380  2.6121  2.5282  2.5282
  2.3734  2.3734  2.2207  2.1746  1.8820  1.7013

  free energy =  -0.666074676679E+02  energy without entropy=  -0.666184287761E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1576: real time    0.1577
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7282: real time    0.7286
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0665: real time    0.0665
    MIXING:  cpu time    0.0289: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.9832: real time    0.9838

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.1293439E-05  (-0.7826197E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6167830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5176
  3.3983  0.0042  1.5085  1.5085  0.9599  0.9599  0.6629  0.6629  0.3380  0.4135
  0.5979  0.5979  0.5665  0.7146  0.7146  2.1743  2.1743  0.8721  1.3717  1.3717
  1.5304  1.5304  1.1050  1.1904  1.2319  2.8394  1.7197  1.8891  2.3534  2.3534
  2.6005  2.5500  2.5500  2.3750  2.3750  2.2424  2.1428

  free energy =  -0.666074689613E+02  energy without entropy=  -0.666184306995E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1582
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.6023: real time    0.6030
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7623: real time    0.7632

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.1105336E-06  (-0.2030709E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6167830 magnetization 

  free energy =  -0.666074688508E+02  energy without entropy=  -0.666184306002E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0541: real time    0.0541
    FORLOC:  cpu time    0.0121: real time    0.0121
    FORNL :  cpu time    0.1617: real time    0.1617
    STRESS:  cpu time    0.4494: real time    0.4504
    FORCOR:  cpu time    0.1659: real time    0.1670
    FORHAR:  cpu time    0.0419: real time    0.0419
    MIXING:  cpu time    0.0271: real time    0.0271
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52874

 E6    (eV) :    -0.3642
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.70477  4781.20683 -5631.82767   133.00751     0.45366    -0.44614
  Hartree  4722.76998  4735.68966 -4574.51272    67.27423     0.20644    -0.21683
  E(xc)    -113.52641  -113.62602  -117.73135     0.49478     0.00117    -0.00113
  Local   -9832.04240 -9863.16377  9808.88258  -192.35036    -0.63761     0.65122
  n-local   -17.87616   -19.12581   -20.04770     1.18976    -0.00188     0.00116
  augment    -2.25426    -2.25307    -2.17718    -0.04269    -0.00005    -0.00004
  Kinetic   439.12212   447.72800   527.91968   -14.98533    -0.02178     0.01131
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25762    -0.21230    -0.00134     0.05308     0.00012    -0.00031
  -------------------------------------------------------------------------------------
  Total     -32.97763   -24.37412    -0.11335    -5.35904     0.00005    -0.00075
  in kB     -94.29130   -69.69170    -0.32409   -15.32283     0.00015    -0.00215
  external pressure =      -54.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -54.77 kB
  Total+kin.   -94.287     -69.688      -0.324     -15.323       0.000      -0.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13620662 eV

  energy  without entropy=      -67.14716837  energy(sigma->0) =      -67.13894706
  enthalpy is  TOTEN    =       -67.13617164 eV   P V=        0.00003497

 d Force =-0.1263931E-03[-0.166E-03,-0.872E-04]  d Energy =-0.1181037E-03-0.829E-05
 d Force =-0.1599341E+00[-0.160E+00,-0.160E+00]  d Ewald  =-0.1599343E+00 0.199E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1548: real time    0.1548


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136172  see above
  kinetic energy EKIN   =         0.001262
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.22 K)
  nose potential ES     =         4.526304
  nose kinetic   EPS    =         0.831225
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777381 eV

  maximum distance moved by ions :      0.18E-03

    WAVPRE:  cpu time    0.0355: real time    0.0355
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0368: real time    0.0368
     LOOP+:  cpu time    4.7316: real time    4.7359


--------------------------------------- Iteration    489(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1579: real time    0.1579
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6440: real time    0.6442
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0524: real time    0.0529
    MIXING:  cpu time    0.0065: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.8629: real time    0.8636

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.5177640E-04  (-0.4722446E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6168745 magnetization 

  free energy =  -0.666074171849E+02  energy without entropy=  -0.666183798779E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1592: real time    0.1594
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6833: real time    0.6833
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0286: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time    0.9271: real time    0.9273

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.2028526E-04  (-0.1038799E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6168883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4932
  3.4269  3.0260  2.4028  2.4028  1.6534  1.6534  2.5354  2.5354  2.5041  2.4683
  2.3376  2.3376  2.3012  2.2388  2.1260  2.0343  0.0031  1.0467  1.0467  0.3227
  0.3227  0.7489  0.7489  1.5577  1.5577  1.6655  1.3866  1.3866  0.3990  0.3990
  0.6438  0.6438  1.1723  1.1723  0.6934  0.6934  0.7185  0.8128  1.1079

  free energy =  -0.666074374702E+02  energy without entropy=  -0.666183978433E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1554: real time    0.1554
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7392: real time    0.7393
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9779: real time    0.9781

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.9784571E-07  (-0.9088669E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6168895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4901
  3.0020  0.0671  2.2539  2.2539  0.4421  0.4421  0.9468  0.9468  2.4804  2.4804
  2.6949  2.5986  2.4282  2.3488  2.3488  2.2724  2.2057  1.8958  1.8958  0.1919
  1.1239  1.1239  0.3458  1.8398  1.7100  1.3796  1.3796  1.3652  0.6474  0.6474
  0.6850  0.8108  0.9593  0.9593  0.9790

  free energy =  -0.666074375680E+02  energy without entropy=  -0.666183978938E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1578
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5743: real time    0.5744
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0623: real time    0.0626
    MIXING:  cpu time    0.0253: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    0.8217: real time    0.8221

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.6345520E-05  (-0.1913175E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6168904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4806
  3.4027  2.1097  2.1097  2.6043  2.6043  2.4571  2.4571  2.4688  2.3654  2.3654
  2.2660  2.2119  2.1058  1.8518  1.8518  0.0555  0.9099  0.9099  1.7461  1.1918
  1.1918  0.2196  0.2196  0.3611  0.3611  1.4036  1.4036  1.3058  1.3058  0.9258
  0.9258  0.9883  0.6313  0.6313  0.7091  0.6711

  free energy =  -0.666074439135E+02  energy without entropy=  -0.666184070898E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1568: real time    0.1569
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.4972: real time    0.4972
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6560: real time    0.6560

 eigenvalue-minimisations  :   124
 total energy-change (2. order) : 0.4131266E-06  (-0.4187719E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6168904 magnetization 

  free energy =  -0.666074435004E+02  energy without entropy=  -0.666184066060E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0547: real time    0.0547
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1624: real time    0.1624
    STRESS:  cpu time    0.4421: real time    0.4425
    FORCOR:  cpu time    0.1687: real time    0.1687
    FORHAR:  cpu time    0.0441: real time    0.0441
    MIXING:  cpu time    0.0256: real time    0.0256
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52872

 E6    (eV) :    -0.3642
 E8    (eV) :    -0.1646
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.73124  4781.34627 -5631.82805   133.16782     0.44099    -0.43410
  Hartree  4722.80328  4735.78394 -4574.47935    67.35377     0.20057    -0.21036
  E(xc)    -113.52968  -113.62938  -117.73475     0.49501     0.00114    -0.00110
  Local   -9832.09360 -9863.38212  9808.83858  -192.58204    -0.61961     0.63231
  n-local   -17.88363   -19.13052   -20.05303     1.19054    -0.00180     0.00112
  augment    -2.25479    -2.25365    -2.17755    -0.04274    -0.00005    -0.00004
  Kinetic   439.15632   447.75093   527.94414   -14.99496    -0.02112     0.01146
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25702    -0.21234    -0.00134     0.05325     0.00011    -0.00030
  -------------------------------------------------------------------------------------
  Total     -32.94553   -24.34452    -0.10901    -5.35934     0.00023    -0.00100
  in kB     -94.19952   -69.60708    -0.31167   -15.32369     0.00065    -0.00287
  external pressure =      -54.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -54.70 kB
  Total+kin.   -94.196     -69.604      -0.311     -15.324       0.001      -0.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13616833 eV

  energy  without entropy=      -67.14713144  energy(sigma->0) =      -67.13890911
  enthalpy is  TOTEN    =       -67.13613336 eV   P V=        0.00003497

 d Force =-0.6493097E-04[-0.101E-03,-0.290E-04]  d Energy =-0.3828722E-04-0.266E-04
 d Force =-0.1655311E+00[-0.166E+00,-0.165E+00]  d Ewald  =-0.1655311E+00 0.454E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1587: real time    0.1587


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136133  see above
  kinetic energy EKIN   =         0.001164
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.13 K)
  nose potential ES     =         4.534799
  nose kinetic   EPS    =         0.822763
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777407 eV

  maximum distance moved by ions :      0.16E-03

    WAVPRE:  cpu time    0.0362: real time    0.0362
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    5.3956: real time    5.3977


--------------------------------------- Iteration    490(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1628: real time    0.1629
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6933: real time    0.6935
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0547
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    0.9198: real time    0.9201

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.1790410E-04  (-0.4578615E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6169911 magnetization 

  free energy =  -0.666074618176E+02  energy without entropy=  -0.666184268967E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1642: real time    0.1642
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6971: real time    0.6971
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0278: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    0.9458: real time    0.9459

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.4505679E-04  (-0.1163697E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6170033 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4923
  3.6672  2.1276  2.1276  2.7144  2.6789  2.5536  2.5536  2.3415  2.3415  2.4422
  2.3810  2.1818  2.0825  2.0825  1.9059  1.9059  0.0500  0.3177  0.3177  0.8609
  0.8609  1.7628  1.2352  1.2352  0.3177  0.3177  1.4200  1.4200  0.6067  0.6067
  1.1217  1.1217  1.1479  0.9935  0.7636  0.7636  0.7159  0.6615

  free energy =  -0.666075068744E+02  energy without entropy=  -0.666184725649E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1570
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7055: real time    0.7059
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0292: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    0.9481: real time    0.9485

 eigenvalue-minimisations  :   208
 total energy-change (2. order) : 0.5376196E-06  (-0.1185640E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6170040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4607
  3.6153  0.0424  0.2627  0.2627  0.6044  0.6044  0.7988  0.7988  2.7095  2.7095
  2.0809  2.0809  2.4875  2.4875  2.5056  2.3602  2.3602  2.3717  2.1782  2.0652
  2.0652  1.8742  1.8742  1.2402  1.2402  1.7871  1.4980  1.4980  0.3798  0.3798
  1.1189  1.1189  1.1454  0.6138  0.6138  0.9942  0.8010  0.7162  0.6233

  free energy =  -0.666075063368E+02  energy without entropy=  -0.666184717382E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1566: real time    0.1566
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5566: real time    0.5566
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    0.7977: real time    0.7977

 eigenvalue-minimisations  :   148
 total energy-change (2. order) : 0.2946769E-05  (-0.3571826E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6170040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4798
  3.5741  0.6649  0.6649  0.0831  2.5728  2.5728  2.0754  2.0754  2.4244  2.4244
  2.4545  2.4545  2.3864  2.3267  2.2079  2.2079  0.0893  1.0968  1.0968  1.9724
  0.4250  0.4250  0.6275  0.6275  1.7341  1.3631  1.3631  1.4955  1.1976  1.0781
  1.0781  0.5828  0.7701  0.7701  0.8314

  free energy =  -0.666075033900E+02  energy without entropy=  -0.666184681938E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1573: real time    0.1573
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6822: real time    0.6822
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0538: real time    0.0538
    MIXING:  cpu time    0.0246: real time    0.0246
    --------------------------------------------
      LOOP:  cpu time    0.9200: real time    0.9200

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.3012088E-04  (-0.1566591E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6169938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4600
  0.7199  0.7199  0.0875  2.9775  2.6682  2.6682  2.0988  2.0988  2.5119  2.5119
  2.3978  2.3978  2.4215  2.3814  2.2327  2.2327  0.0896  0.4275  0.4275  1.9569
  1.0266  1.0266  0.3610  1.7411  0.6828  0.6828  1.4261  1.4261  1.4944  1.3573
  0.7481  0.7481  1.0146  1.0146  0.9527  0.8275

  free energy =  -0.666074732691E+02  energy without entropy=  -0.666184304343E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1556: real time    0.1556
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7184: real time    0.7184
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0293: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    0.9602: real time    0.9602

 eigenvalue-minimisations  :   212
 total energy-change (2. order) : 0.5796465E-05  (-0.4225941E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6169966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4469
  2.9801  0.7496  0.7496  2.6619  2.6619  2.5496  2.5496  2.4967  2.3342  2.3342
  2.3803  2.2807  2.2807  2.0684  2.0684  0.0801  0.8415  0.8415  0.1084  1.9702
  1.7576  1.1673  1.1673  1.4903  1.4903  1.4621  0.3573  0.3573  0.8102  0.8102
  1.1585  1.1585  0.5786  0.5786  0.6981  0.6981  0.8078

  free energy =  -0.666074674727E+02  energy without entropy=  -0.666184227517E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1552: real time    0.1552
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5429: real time    0.5429
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7001: real time    0.7001

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1338954E-06  (-0.9335366E-08)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6169966 magnetization 

  free energy =  -0.666074676066E+02  energy without entropy=  -0.666184228802E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0530: real time    0.0530
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1723: real time    0.1723
    STRESS:  cpu time    0.4412: real time    0.4412
    FORCOR:  cpu time    0.1746: real time    0.1746
    FORHAR:  cpu time    0.0438: real time    0.0438
    MIXING:  cpu time    0.0323: real time    0.0323
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52871

 E6    (eV) :    -0.3642
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.72278  4781.52276 -5631.82844   133.34873     0.42606    -0.41988
  Hartree  4722.81767  4735.89188 -4574.44085    67.44655     0.19386    -0.20298
  E(xc)    -113.53380  -113.63323  -117.73878     0.49536     0.00110    -0.00106
  Local   -9832.09335 -9863.64863  9808.78767  -192.84646    -0.59870     0.61045
  n-local   -17.89146   -19.13451   -20.05773     1.19180    -0.00170     0.00108
  augment    -2.25537    -2.25433    -2.17800    -0.04279    -0.00005    -0.00003
  Kinetic   439.19754   447.76686   527.96507   -15.01157    -0.02036     0.01167
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25648    -0.21238    -0.00134     0.05341     0.00011    -0.00028
  -------------------------------------------------------------------------------------
  Total     -32.91013   -24.31923    -0.11005    -5.36496     0.00032    -0.00103
  in kB     -94.09829   -69.53477    -0.31465   -15.33977     0.00091    -0.00295
  external pressure =      -54.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -54.65 kB
  Total+kin.   -94.094     -69.532      -0.314     -15.339       0.001      -0.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13618082 eV

  energy  without entropy=      -67.14713609  energy(sigma->0) =      -67.13891963
  enthalpy is  TOTEN    =       -67.13614584 eV   P V=        0.00003497

 d Force = 0.5923664E-05[-0.263E-04, 0.381E-04]  d Energy = 0.1248407E-04-0.656E-05
 d Force =-0.1676329E+00[-0.168E+00,-0.167E+00]  d Ewald  =-0.1676329E+00-0.866E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1582: real time    0.1582


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0002: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136146  see above
  kinetic energy EKIN   =         0.001139
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.10 K)
  nose potential ES     =         4.543251
  nose kinetic   EPS    =         0.814343
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777414 eV

  maximum distance moved by ions :      0.14E-03


 mean value of Nose-termostat <S>:     7.274 mean value of <T> :     1.751
 mean temperature <T/S>/<1/S>  :     1.753

    WAVPRE:  cpu time    0.0368: real time    0.0368
    FEWALD:  cpu time    0.0003: real time    0.0002
    ORTHCH:  cpu time    0.0374: real time    0.0374
     LOOP+:  cpu time    7.3615: real time    7.3623


--------------------------------------- Iteration    491(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1595: real time    0.1595
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6695: real time    0.6696
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0528: real time    0.0528
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8903: real time    0.8904

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.9073407E-04  (-0.4691631E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6171046 magnetization 

  free energy =  -0.666075582067E+02  energy without entropy=  -0.666185162940E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1546: real time    0.1546
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6990: real time    0.6991
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0348: real time    0.0348
    --------------------------------------------
      LOOP:  cpu time    0.9456: real time    0.9457

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.3011915E-04  (-0.1092228E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6171118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4258
  3.0617  0.9314  0.9314  2.6374  2.6374  2.5601  2.5601  2.5126  2.3826  2.2311
  2.2311  2.2618  2.2618  2.1335  2.1335  2.0808  0.0748  1.6953  1.6953  1.1555
  1.1555  1.1635  1.1635  0.1175  1.4513  0.3960  0.3960  1.2879  1.2879  0.3786
  0.4930  0.4930  1.1317  0.7512  0.7512  0.7251  0.7251  0.7566  0.8133

  free energy =  -0.666075883259E+02  energy without entropy=  -0.666185440990E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1577: real time    0.1577
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7043: real time    0.7044
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0567: real time    0.0567
    MIXING:  cpu time    0.0279: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.9486: real time    0.9488

 eigenvalue-minimisations  :   208
 total energy-change (2. order) : 0.1410716E-05  (-0.9419411E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6171118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4792
  2.4196  2.4196  2.5806  2.5806  2.5972  2.4753  2.4753  2.5115  2.5115  2.4421
  0.3685  0.3685  2.1415  2.1415  2.0822  1.4527  1.4527  1.5939  1.5939  0.1784
  0.1784  1.4648  1.4648  1.2581  1.2581  0.5901  0.5901  0.7918  0.7918  1.0108
  1.0108  0.7006  0.7006  0.6701  0.9055

  free energy =  -0.666075869152E+02  energy without entropy=  -0.666185417757E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1523: real time    0.1523
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7432: real time    0.7437
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0318: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time    0.9847: real time    0.9853

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.4817143E-04  (-0.3698971E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6170706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5042
  1.7127  1.7127  0.4028  0.4028  2.5558  2.5558  2.6828  2.6828  2.5072  2.5072
  2.5127  2.5127  2.4954  2.4245  2.1761  2.1761  2.0330  2.0330  0.0259  1.6968
  1.5635  1.5635  1.2665  1.2665  0.2501  1.0064  1.0064  0.6817  0.6817  0.6482
  0.6482  0.6054  0.6955  0.6955  0.7856  0.9774

  free energy =  -0.666075387438E+02  energy without entropy=  -0.666184540186E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1514: real time    0.1514
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6651: real time    0.6651
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    0.8987: real time    0.8988

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.5232130E-05  (-0.4858809E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6170843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5038
  1.8811  1.8811  0.4312  0.4312  0.0734  2.6733  2.6733  2.4748  2.4748  2.5927
  2.5927  2.4572  2.4572  2.4939  2.3964  2.2214  2.2214  2.0235  2.0235  1.9489
  1.6127  0.2660  1.4230  1.2805  1.2805  0.6403  0.6403  1.0199  1.0199  0.6041
  0.6041  0.6944  0.6944  0.8413  0.8413  0.7858  0.9701

  free energy =  -0.666075439759E+02  energy without entropy=  -0.666184607067E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1674: real time    0.1676
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7026: real time    0.7029
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    0.9561: real time    0.9565

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.8270469E-05  (-0.7202173E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6170866 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4955
  1.8270  1.8270  0.4468  0.4468  0.0585  2.6907  2.6907  2.4693  2.4693  2.5640
  2.5640  2.3681  2.3681  2.4440  2.4440  2.4057  2.2733  2.1853  2.1853  1.9258
  0.2655  0.6546  0.6546  1.5079  1.5079  1.1099  1.1099  1.3532  0.7087  0.7087
  0.6648  0.6648  0.8635  0.8635  0.7295  0.8294  0.8294  1.1509

  free energy =  -0.666075357054E+02  energy without entropy=  -0.666184587076E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1672: real time    0.1672
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5506: real time    0.5509
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.7199: real time    0.7203

 eigenvalue-minimisations  :   142
 total energy-change (2. order) : 0.5448724E-06  (-0.1922142E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6170866 magnetization 

  free energy =  -0.666075351605E+02  energy without entropy=  -0.666184602708E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0120: real time    0.0120
    FORNL :  cpu time    0.1617: real time    0.1617
    STRESS:  cpu time    0.4384: real time    0.4384
    FORCOR:  cpu time    0.1691: real time    0.1691
    FORHAR:  cpu time    0.0452: real time    0.0452
    MIXING:  cpu time    0.0283: real time    0.0283
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52870

 E6    (eV) :    -0.3642
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.68169  4781.73055 -5631.82883   133.54274     0.40893    -0.40359
  Hartree  4722.78957  4736.01454 -4574.38527    67.56233     0.18636    -0.19525
  E(xc)    -113.53975  -113.63833  -117.74442     0.49590     0.00104    -0.00099
  Local   -9832.01757 -9863.96452  9808.71485  -193.14950    -0.57504     0.58662
  n-local   -17.89945   -19.13573   -20.05959     1.19396    -0.00157     0.00103
  augment    -2.25604    -2.25522    -2.17860    -0.04282    -0.00005    -0.00002
  Kinetic   439.24772   447.76780   527.97228   -15.03821    -0.01949     0.01208
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25599    -0.21240    -0.00134     0.05355     0.00011    -0.00026
  -------------------------------------------------------------------------------------
  Total     -32.86746   -24.31096    -0.12858    -5.38205     0.00029    -0.00039
  in kB     -93.97630   -69.51112    -0.36764   -15.38862     0.00082    -0.00112
  external pressure =      -54.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -54.62 kB
  Total+kin.   -93.972     -69.509      -0.367     -15.388       0.001      -0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13623733 eV

  energy  without entropy=      -67.14716244  energy(sigma->0) =      -67.13896860
  enthalpy is  TOTEN    =       -67.13620235 eV   P V=        0.00003497

 d Force = 0.8460054E-04[ 0.577E-04, 0.111E-03]  d Energy = 0.5651015E-04 0.281E-04
 d Force =-0.1663105E+00[-0.167E+00,-0.166E+00]  d Ewald  =-0.1663104E+00-0.308E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1569


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136202  see above
  kinetic energy EKIN   =         0.001191
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.15 K)
  nose potential ES     =         4.551659
  nose kinetic   EPS    =         0.805966
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777386 eV

  maximum distance moved by ions :      0.14E-03

    WAVPRE:  cpu time    0.0361: real time    0.0361
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0384: real time    0.0384
     LOOP+:  cpu time    7.4952: real time    7.4969


--------------------------------------- Iteration    492(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1555: real time    0.1556
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6630: real time    0.6630
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8827: real time    0.8827

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.1667888E-03  (-0.5087767E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6171999 magnetization 

  free energy =  -0.666077024942E+02  energy without entropy=  -0.666186340868E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1562: real time    0.1562
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6964: real time    0.7002
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0541: real time    0.0541
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9364: real time    0.9401

 eigenvalue-minimisations  :   208
 total energy-change (2. order) : 0.5895386E-06  (-0.1087913E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6172035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5078
  0.5734  0.5734  0.1835  0.3260  0.3260  0.5990  0.5990  0.7812  0.7812  0.6095
  0.6200  0.7414  1.1268  1.1268  1.7188  1.7188  1.1430  1.1430  1.6493  1.6493
  2.1837  2.1837  2.5131  2.5131  2.7001  1.9780  1.9780  1.9273  2.5280  2.5280
  2.4568  2.3922  2.3922  2.2551  2.2551

  free energy =  -0.666077019047E+02  energy without entropy=  -0.666186255041E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1669: real time    0.1669
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6674: real time    0.6680
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0244: real time    0.0244
    --------------------------------------------
      LOOP:  cpu time    0.9151: real time    0.9157

 eigenvalue-minimisations  :   190
 total energy-change (2. order) :-0.2016469E-05  (-0.9622186E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6172027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5056
  0.2326  0.2326  0.7899  0.7899  1.7096  1.7096  2.6867  2.6867  2.5092  2.5092
  2.1023  2.1023  2.5233  2.4568  2.4018  2.4018  2.2997  2.2997  2.0946  2.0946
  1.9960  1.6662  1.6662  1.1965  1.1965  1.2747  0.3058  0.7669  0.7669  0.5169
  0.5169  0.9453  0.7083  0.7083  0.6368  0.6996

  free energy =  -0.666077039211E+02  energy without entropy=  -0.666186237675E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1638: real time    0.1639
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5545: real time    0.5545
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    0.8022: real time    0.8023

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1027227E-05  (-0.5312346E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6172033 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5110
  3.0098  0.3113  0.3113  0.1774  1.7244  1.7244  0.5669  0.5669  0.9742  0.9742
  0.4636  0.7377  0.7377  1.2287  1.2287  0.7343  0.7343  0.7050  0.7288  0.9486
  1.2121  2.1082  2.1082  2.4479  2.4479  1.8288  1.8288  2.6522  2.0348  2.1021
  2.1021  2.5222  2.3629  2.3629  2.3388  2.4558  2.4032

  free energy =  -0.666077049484E+02  energy without entropy=  -0.666186242767E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1565: real time    0.1565
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5368: real time    0.5368
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0756: real time    0.0756
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.7984: real time    0.7985

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1900474E-05  (-0.2157099E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6172039 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5328
  0.5824  0.5824  2.9774  1.7434  1.7434  0.2987  0.2987  0.4961  0.4961  0.7461
  0.7461  1.2980  1.2980  0.5757  0.6798  0.7713  0.7713  0.7628  1.1010  1.1010
  1.2144  1.2144  2.6496  2.6496  2.0018  2.0018  2.6404  1.8834  1.8834  2.5144
  2.5144  2.4569  2.3640  2.3640  2.1636  2.1636  2.2987  2.1988

  free energy =  -0.666077068488E+02  energy without entropy=  -0.666186265419E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1560: real time    0.1560
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5424: real time    0.5425
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0334: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time    0.7895: real time    0.7895

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2264780E-05  (-0.7737665E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6172046 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5290
  0.6909  0.6909  0.0638  1.7494  1.7494  0.5022  0.5022  1.3146  1.3146  0.4656
  0.5613  0.5613  0.7861  0.7861  1.1349  1.1349  0.7405  0.8359  0.8359  0.8343
  1.2152  1.2152  2.8649  2.8649  2.0306  2.0306  1.8626  2.0128  2.6008  2.6008
  2.2060  2.2060  2.3458  2.3458  2.3153  2.4074  2.4074  2.4442  2.4013

  free energy =  -0.666077091136E+02  energy without entropy=  -0.666186281137E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1743: real time    0.1744
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5468: real time    0.5468
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7232: real time    0.7233

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.2490888E-06  (-0.2506400E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6172046 magnetization 

  free energy =  -0.666077093627E+02  energy without entropy=  -0.666186284687E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0528: real time    0.0528
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1695: real time    0.1695
    STRESS:  cpu time    0.4431: real time    0.4431
    FORCOR:  cpu time    0.1719: real time    0.1719
    FORHAR:  cpu time    0.0440: real time    0.0440
    MIXING:  cpu time    0.0273: real time    0.0273
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52869

 E6    (eV) :    -0.3642
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.60985  4781.96436 -5631.82920   133.74237     0.38966    -0.38540
  Hartree  4722.80659  4736.12851 -4574.35445    67.65604     0.17773    -0.18553
  E(xc)    -113.54354  -113.64143  -117.74796     0.49627     0.00099    -0.00094
  Local   -9831.96811 -9864.28337  9808.67330  -193.43062    -0.54820     0.55835
  n-local   -17.90746   -19.14095   -20.06543     1.19563    -0.00143     0.00098
  augment    -2.25666    -2.25599    -2.17908    -0.04289    -0.00005    -0.00002
  Kinetic   439.29519   447.78091   527.99862   -15.06115    -0.01846     0.01229
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25555    -0.21240    -0.00134     0.05367     0.00011    -0.00024
  -------------------------------------------------------------------------------------
  Total     -32.83734   -24.27800    -0.12320    -5.39068     0.00035    -0.00051
  in kB     -93.89017   -69.41689    -0.35227   -15.41330     0.00101    -0.00145
  external pressure =      -54.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -54.55 kB
  Total+kin.   -93.886     -69.414      -0.352     -15.413       0.002      -0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13640053 eV

  energy  without entropy=      -67.14731963  energy(sigma->0) =      -67.13913031
  enthalpy is  TOTEN    =       -67.13636555 eV   P V=        0.00003497

 d Force = 0.1522716E-03[ 0.114E-03, 0.191E-03]  d Energy = 0.1632033E-03-0.109E-04
 d Force =-0.1616059E+00[-0.162E+00,-0.161E+00]  d Ewald  =-0.1616059E+00-0.617E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1613: real time    0.1613


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136366  see above
  kinetic energy EKIN   =         0.001308
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.27 K)
  nose potential ES     =         4.560023
  nose kinetic   EPS    =         0.797635
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777399 eV

  maximum distance moved by ions :      0.16E-03

    WAVPRE:  cpu time    0.0363: real time    0.0363
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0376: real time    0.0376
     LOOP+:  cpu time    7.0112: real time    7.0158


--------------------------------------- Iteration    493(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1646: real time    0.1646
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6488: real time    0.6502
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0556
    MIXING:  cpu time    0.0063: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8767: real time    0.8789

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.2050220E-03  (-0.5597851E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6173165 magnetization 

  free energy =  -0.666079141356E+02  energy without entropy=  -0.666188364752E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1605: real time    0.1619
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7241: real time    0.7246
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0576: real time    0.0576
    MIXING:  cpu time    0.0283: real time    0.0283
    --------------------------------------------
      LOOP:  cpu time    0.9725: real time    0.9744

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.1619068E-05  (-0.1159056E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6173198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5236
  3.0814  0.0356  0.8150  0.8150  0.1366  2.7089  2.5221  2.5221  1.4886  1.4886
  1.8067  1.8067  2.5315  2.5315  2.4241  2.4241  2.1520  2.1520  2.3135  2.2164
  2.1232  0.3205  1.6488  1.6488  0.4300  0.9369  0.9369  0.6269  0.6269  0.8331
  0.8331  0.9872  0.9872  1.0324  1.4531  1.4531

  free energy =  -0.666079157546E+02  energy without entropy=  -0.666188286482E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1645: real time    0.1645
    SETDIJ:  cpu time    0.0061: real time    0.0061
     EDDAV:  cpu time    0.7050: real time    0.7058
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0528: real time    0.0528
    MIXING:  cpu time    0.0266: real time    0.0266
    --------------------------------------------
      LOOP:  cpu time    0.9551: real time    0.9558

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.2031955E-05  (-0.8070539E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6173181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5219
  3.0656  0.0811  0.0811  0.2491  0.7787  0.7787  1.4763  1.4763  2.8120  1.7651
  1.7651  2.2963  2.2963  2.5304  2.5304  2.4918  2.4528  2.4528  2.3605  2.2131
  2.0217  2.0217  2.0529  0.3504  1.0489  1.0489  0.5497  0.7308  0.7308  0.8961
  0.8961  0.9792  0.9792  1.5786  1.5786  1.4457  1.4457

  free energy =  -0.666079177866E+02  energy without entropy=  -0.666188298969E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1628: real time    0.1628
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5206: real time    0.5207
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6854: real time    0.6855

 eigenvalue-minimisations  :   136
 total energy-change (2. order) : 0.8791617E-06  (-0.2972315E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6173181 magnetization 

  free energy =  -0.666079169074E+02  energy without entropy=  -0.666188292190E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0541: real time    0.0541
    FORLOC:  cpu time    0.0193: real time    0.0193
    FORNL :  cpu time    0.1674: real time    0.1674
    STRESS:  cpu time    0.4499: real time    0.4499
    FORCOR:  cpu time    0.1671: real time    0.1671
    FORHAR:  cpu time    0.0419: real time    0.0419
    MIXING:  cpu time    0.0266: real time    0.0266
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52868

 E6    (eV) :    -0.3641
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.51180  4782.21653 -5631.82956   133.93832     0.36834    -0.36540
  Hartree  4722.80741  4736.24239 -4574.32069    67.74783     0.16834    -0.17505
  E(xc)    -113.54785  -113.64486  -117.75188     0.49665     0.00094    -0.00089
  Local   -9831.87778 -9864.61851  9808.62792  -193.70591    -0.51870     0.52762
  n-local   -17.91531   -19.14584   -20.07073     1.19745    -0.00128     0.00094
  augment    -2.25723    -2.25676    -2.17956    -0.04297    -0.00004    -0.00001
  Kinetic   439.34474   447.78868   528.02019   -15.08484    -0.01732     0.01250
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25517    -0.21235    -0.00134     0.05378     0.00010    -0.00022
  -------------------------------------------------------------------------------------
  Total     -32.80704   -24.24837    -0.12328    -5.39969     0.00038    -0.00052
  in kB     -93.80353   -69.33216    -0.35248   -15.43907     0.00108    -0.00147
  external pressure =      -54.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -54.49 kB
  Total+kin.   -93.800     -69.328      -0.352     -15.439       0.002      -0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13659617 eV

  energy  without entropy=      -67.14750848  energy(sigma->0) =      -67.13932425
  enthalpy is  TOTEN    =       -67.13656120 eV   P V=        0.00003497

 d Force = 0.1937543E-03[ 0.152E-03, 0.236E-03]  d Energy = 0.1956409E-03-0.189E-05
 d Force =-0.1537610E+00[-0.154E+00,-0.153E+00]  d Ewald  =-0.1537610E+00-0.939E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136561  see above
  kinetic energy EKIN   =         0.001463
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.42 K)
  nose potential ES     =         4.568344
  nose kinetic   EPS    =         0.789352
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777402 eV

  maximum distance moved by ions :      0.19E-03

    WAVPRE:  cpu time    0.0355: real time    0.0355
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0366: real time    0.0366
     LOOP+:  cpu time    4.6545: real time    4.6595


--------------------------------------- Iteration    494(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1606
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6580: real time    0.6580
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8816: real time    0.8817

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.2242783E-03  (-0.6191049E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6174249 magnetization 

  free energy =  -0.666081420649E+02  energy without entropy=  -0.666190575934E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1648: real time    0.1648
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6961: real time    0.6961
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0526: real time    0.0526
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    0.9443: real time    0.9443

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.1412545E-05  (-0.1245745E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6174278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5168
  3.0357  0.0519  0.1246  0.7863  0.7863  0.2265  0.3749  1.5493  1.5493  1.0517
  1.0517  0.6356  0.6356  0.8607  0.8607  0.7360  0.7360  0.9888  0.9888  1.0212
  1.7009  1.7009  1.4625  1.4625  1.6520  2.8054  2.1864  2.1864  2.0728  2.0728
  2.5890  2.5890  2.4046  2.4046  2.5491  2.3714  2.3714  2.3692  2.1528

  free energy =  -0.666081434774E+02  energy without entropy=  -0.666190492885E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1604: real time    0.1604
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6981: real time    0.6981
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0532: real time    0.0532
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.9414: real time    0.9414

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.2316456E-05  (-0.7806142E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6174265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5298
  0.0079  0.9327  0.9327  0.3146  0.3146  0.3258  0.8169  0.8169  0.6942  0.6942
  0.6570  0.9366  0.9366  0.9982  1.2616  1.2616  1.7376  1.7376  1.6025  1.6025
  1.5002  2.9435  1.8266  1.9326  2.5214  2.5214  2.6660  2.2466  2.2466  2.5820
  2.5057  2.5057  2.2988  2.2988  2.3661

  free energy =  -0.666081457939E+02  energy without entropy=  -0.666190519242E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1618: real time    0.1618
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.4852: real time    0.4852
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6490: real time    0.6490

 eigenvalue-minimisations  :   124
 total energy-change (2. order) : 0.1122617E-06  (-0.2615351E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6174265 magnetization 

  free energy =  -0.666081456816E+02  energy without entropy=  -0.666190522034E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0527: real time    0.0528
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1633: real time    0.1633
    STRESS:  cpu time    0.4433: real time    0.4433
    FORCOR:  cpu time    0.1773: real time    0.1773
    FORHAR:  cpu time    0.0431: real time    0.0431
    MIXING:  cpu time    0.0247: real time    0.0247
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52867

 E6    (eV) :    -0.3641
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.39266  4782.47900 -5631.82987   134.12117     0.34510    -0.34374
  Hartree  4722.80451  4736.35179 -4574.28948    67.83285     0.15815    -0.16370
  E(xc)    -113.55204  -113.64801  -117.75559     0.49698     0.00088    -0.00083
  Local   -9831.76628 -9864.95699  9808.58572  -193.96181    -0.48662     0.49437
  n-local   -17.92269   -19.15075   -20.07581     1.19933    -0.00111     0.00089
  augment    -2.25776    -2.25751    -2.18001    -0.04305    -0.00004    -0.00000
  Kinetic   439.39431   447.79357   528.04049   -15.10791    -0.01611     0.01271
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25485    -0.21223    -0.00134     0.05389     0.00010    -0.00020
  -------------------------------------------------------------------------------------
  Total     -32.77979   -24.21879    -0.12354    -5.40856     0.00035    -0.00051
  in kB     -93.72562   -69.24757    -0.35323   -15.46443     0.00100    -0.00146
  external pressure =      -54.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -54.44 kB
  Total+kin.   -93.722     -69.243      -0.353     -15.464       0.002      -0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13681127 eV

  energy  without entropy=      -67.14771779  energy(sigma->0) =      -67.13953790
  enthalpy is  TOTEN    =       -67.13677629 eV   P V=        0.00003497

 d Force = 0.2129979E-03[ 0.166E-03, 0.260E-03]  d Energy = 0.2150984E-03-0.210E-05
 d Force =-0.1430186E+00[-0.143E+00,-0.143E+00]  d Ewald  =-0.1430184E+00-0.121E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1620


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136776  see above
  kinetic energy EKIN   =         0.001633
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.58 K)
  nose potential ES     =         4.576622
  nose kinetic   EPS    =         0.781116
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777405 eV

  maximum distance moved by ions :      0.21E-03

    WAVPRE:  cpu time    0.0368: real time    0.0368
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0375: real time    0.0375
     LOOP+:  cpu time    4.5768: real time    4.5771


--------------------------------------- Iteration    495(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1657: real time    0.1657
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6928: real time    0.6928
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.9215: real time    0.9216

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.2214470E-03  (-0.6754843E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6175260 magnetization 

  free energy =  -0.666083672408E+02  energy without entropy=  -0.666192758302E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1771: real time    0.1772
    SETDIJ:  cpu time    0.0059: real time    0.0059
     EDDAV:  cpu time    0.7241: real time    0.7241
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0259: real time    0.0259
    --------------------------------------------
      LOOP:  cpu time    0.9871: real time    0.9872

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.2921189E-05  (-0.1322729E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6175292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5445
  0.0811  0.3138  0.3138  1.1260  1.1260  0.4174  0.6055  0.6055  0.6131  0.6131
  0.8017  0.8017  1.1707  1.1707  1.0553  1.0553  1.4480  1.4480  1.6844  1.6844
  3.0576  1.4196  1.4971  1.8307  2.6095  2.6095  2.6669  1.9805  2.4705  2.4705
  2.2533  2.2533  2.5385  2.3863  2.3863  2.2623  2.3169

  free energy =  -0.666083701620E+02  energy without entropy=  -0.666192697481E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1633: real time    0.1633
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7042: real time    0.7044
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.9523: real time    0.9526

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.2000453E-05  (-0.7836352E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6175288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5385
  0.0626  3.0383  1.1109  1.1109  0.3349  0.3349  0.4796  0.4796  0.5983  0.5983
  0.5736  0.7711  0.7711  1.5071  1.5071  1.7854  1.7854  1.0261  1.0261  0.9857
  1.3010  1.3010  2.7782  2.7782  1.4199  1.4921  1.8685  1.8685  2.2672  2.2672
  2.4473  2.4473  2.5359  2.4593  2.4593  2.2758  2.2758  2.3322

  free energy =  -0.666083721625E+02  energy without entropy=  -0.666192718909E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1765: real time    0.1765
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5801: real time    0.5801
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7588: real time    0.7588

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.4788944E-08  (-0.2106927E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6175288 magnetization 

  free energy =  -0.666083721673E+02  energy without entropy=  -0.666192719179E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0543: real time    0.0543
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1645: real time    0.1645
    STRESS:  cpu time    0.4411: real time    0.4411
    FORCOR:  cpu time    0.1731: real time    0.1731
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0281: real time    0.0281
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52865

 E6    (eV) :    -0.3641
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0054: real time    0.0054

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.25815  4782.74342 -5631.83015   134.28177     0.32009    -0.32053
  Hartree  4722.79904  4736.45335 -4574.26123    67.90913     0.14720    -0.15155
  E(xc)    -113.55602  -113.65086  -117.75904     0.49726     0.00081    -0.00077
  Local   -9831.64006 -9865.28808  9808.54739  -194.18859    -0.45212     0.45881
  n-local   -17.92949   -19.15567   -20.08063     1.20125    -0.00092     0.00084
  augment    -2.25825    -2.25823    -2.18043    -0.04313    -0.00003     0.00001
  Kinetic   439.44270   447.79597   528.05916   -15.12967    -0.01482     0.01287
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25457    -0.21203    -0.00134     0.05398     0.00010    -0.00018
  -------------------------------------------------------------------------------------
  Total     -32.75616   -24.18978    -0.12394    -5.41799     0.00030    -0.00051
  in kB     -93.65807   -69.16462    -0.35436   -15.49140     0.00086    -0.00146
  external pressure =      -54.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -54.39 kB
  Total+kin.   -93.654     -69.159      -0.354     -15.492       0.001      -0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13702154 eV

  energy  without entropy=      -67.14792129  energy(sigma->0) =      -67.13974648
  enthalpy is  TOTEN    =       -67.13698657 eV   P V=        0.00003497

 d Force = 0.2080356E-03[ 0.155E-03, 0.261E-03]  d Energy = 0.2102716E-03-0.224E-05
 d Force =-0.1296294E+00[-0.130E+00,-0.129E+00]  d Ewald  =-0.1296293E+00-0.139E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1645: real time    0.1645


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.136987  see above
  kinetic energy EKIN   =         0.001795
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.74 K)
  nose potential ES     =         4.584856
  nose kinetic   EPS    =         0.772927
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777409 eV

  maximum distance moved by ions :      0.22E-03

    WAVPRE:  cpu time    0.0367: real time    0.0367
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0377: real time    0.0377
     LOOP+:  cpu time    4.7824: real time    4.7829


--------------------------------------- Iteration    496(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1621: real time    0.1621
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6335: real time    0.6336
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0525: real time    0.0525
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8566: real time    0.8567

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.1978364E-03  (-0.7213968E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6176185 magnetization 

  free energy =  -0.666085699989E+02  energy without entropy=  -0.666194704256E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1648: real time    0.1649
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7241: real time    0.7242
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0284: real time    0.0284
    --------------------------------------------
      LOOP:  cpu time    0.9731: real time    0.9732

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.3767283E-05  (-0.1370373E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6176221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5355
  3.3075  0.0953  0.3859  0.3859  0.2245  1.0090  1.0090  1.0961  1.0961  0.3910
  0.4368  0.5663  0.5663  0.6568  1.4897  1.4897  1.0453  1.0453  1.5121  1.7133
  1.7133  2.1731  2.1731  1.9284  1.9284  2.4124  2.4124  2.6315  2.2286  2.2286
  2.5332  2.5332  2.4285  2.4285  2.4661

  free energy =  -0.666085737662E+02  energy without entropy=  -0.666194659375E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1681: real time    0.1681
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7294: real time    0.7297
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    0.9790: real time    0.9793

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.1077262E-05  (-0.8466444E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6176230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5320
  3.2935  0.0989  0.3281  0.3281  0.3762  0.3762  1.4668  1.4668  1.1279  1.1279
  0.5083  0.5083  0.5951  0.5951  1.0040  1.0040  0.8345  1.0615  1.0615  2.1479
  2.1479  1.5258  1.7631  1.7631  2.4086  2.4086  2.1081  2.1839  2.1839  2.4656
  2.4656  2.6337  2.2345  2.5325  2.5325  2.4839

  free energy =  -0.666085748434E+02  energy without entropy=  -0.666194674783E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1722: real time    0.1725
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5706: real time    0.5708
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7448: real time    0.7453

 eigenvalue-minimisations  :   154
 total energy-change (2. order) : 0.1381677E-06  (-0.2350394E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6176230 magnetization 

  free energy =  -0.666085747053E+02  energy without entropy=  -0.666194673239E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0547: real time    0.0547
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1624: real time    0.1624
    STRESS:  cpu time    0.4533: real time    0.4535
    FORCOR:  cpu time    0.1730: real time    0.1731
    FORHAR:  cpu time    0.0432: real time    0.0432
    MIXING:  cpu time    0.0260: real time    0.0260
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52863

 E6    (eV) :    -0.3641
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4761.11427  4783.00134 -5631.83038   134.41168     0.29350    -0.29590
  Hartree  4722.79355  4736.54446 -4574.23723    67.97350     0.13556    -0.13870
  E(xc)    -113.55968  -113.65333  -117.76210     0.49746     0.00074    -0.00071
  Local   -9831.50737 -9865.60157  9808.51452  -194.37532    -0.41548     0.42120
  n-local   -17.93552   -19.16057   -20.08513     1.20313    -0.00074     0.00078
  augment    -2.25869    -2.25889    -2.18083    -0.04319    -0.00003     0.00001
  Kinetic   439.48819   447.79665   528.07619   -15.14849    -0.01343     0.01295
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25436    -0.21172    -0.00134     0.05408     0.00010    -0.00015
  -------------------------------------------------------------------------------------
  Total     -32.73726   -24.16127    -0.12395    -5.42715     0.00023    -0.00051
  in kB     -93.60401   -69.08313    -0.35441   -15.51758     0.00064    -0.00145
  external pressure =      -54.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -54.34 kB
  Total+kin.   -93.600     -69.077      -0.354     -15.518       0.001      -0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13720473 eV

  energy  without entropy=      -67.14809735  energy(sigma->0) =      -67.13992789
  enthalpy is  TOTEN    =       -67.13716976 eV   P V=        0.00003497

 d Force = 0.1822666E-03[ 0.126E-03, 0.239E-03]  d Energy = 0.1831916E-03-0.925E-06
 d Force =-0.1138076E+00[-0.114E+00,-0.114E+00]  d Ewald  =-0.1138075E+00-0.146E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1647: real time    0.1647


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.137170  see above
  kinetic energy EKIN   =         0.001927
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.86 K)
  nose potential ES     =         4.593047
  nose kinetic   EPS    =         0.764786
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777410 eV

  maximum distance moved by ions :      0.23E-03

    WAVPRE:  cpu time    0.0358: real time    0.0358
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0379: real time    0.0379
     LOOP+:  cpu time    4.7244: real time    4.7257


--------------------------------------- Iteration    497(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2152: real time    0.2156
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6520: real time    0.6520
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.9299: real time    0.9303

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.1605870E-03  (-0.7512009E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6177007 magnetization 

  free energy =  -0.666087354304E+02  energy without entropy=  -0.666196263438E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1644: real time    0.1644
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.7158: real time    0.7165
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0546: real time    0.0550
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    0.9649: real time    0.9660

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.4410581E-05  (-0.1377330E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6177030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5023
  3.5772  2.3835  2.3835  2.6488  2.4694  2.4694  2.5243  2.4597  2.4597  2.4193
  2.4193  2.2835  2.2835  2.1165  2.1165  1.7697  1.7697  1.4876  1.4876  0.1018
  1.6037  1.1199  1.1199  1.2902  0.2687  0.2687  1.0376  1.0376  0.2525  0.2525
  0.7742  0.7742  0.7147  0.7147  0.6867  0.4653  0.4942  0.5800

  free energy =  -0.666087398410E+02  energy without entropy=  -0.666196233710E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1620
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7952: real time    0.7955
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0526: real time    0.0526
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    1.0403: real time    1.0412

 eigenvalue-minimisations  :   244
 total energy-change (2. order) :-0.1816845E-05  (-0.8733764E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6177062 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4957
  3.5832  0.1270  2.7557  2.3340  2.3340  2.6036  2.4126  2.4126  2.4729  2.4729
  2.4581  2.4581  2.2829  2.2829  1.8236  1.8236  2.0898  2.0898  1.3043  1.3043
  1.6725  1.2941  1.2941  1.3163  0.9262  0.9262  0.9645  0.9645  0.7720  0.7720
  0.2825  0.2825  0.2881  0.4047  0.4047  0.5303  0.5303  0.6787  0.6027

  free energy =  -0.666087416578E+02  energy without entropy=  -0.666196254175E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1628: real time    0.1628
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5171: real time    0.5172
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0275: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time    0.7637: real time    0.7638

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1633678E-05  (-0.2658343E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6177059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5953
  0.2270  0.2270  0.4375  0.4375  3.1326  0.3175  0.6169  0.6169  0.7827  0.7827
  1.1258  1.1258  0.7618  1.3710  1.3710  1.0935  1.0935  1.1845  2.2314  2.2314
  2.0422  2.0422  1.8972  2.0347  2.0347  2.6663  2.6663  2.5634  2.5634  2.4127
  2.4127  2.4658  2.4658  2.1294  2.2699

  free energy =  -0.666087432915E+02  energy without entropy=  -0.666196264916E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1627: real time    0.1628
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5671: real time    0.5678
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0552: real time    0.0555
    MIXING:  cpu time    0.0262: real time    0.0266
    --------------------------------------------
      LOOP:  cpu time    0.8133: real time    0.8146

 eigenvalue-minimisations  :   156
 total energy-change (2. order) : 0.3330802E-05  (-0.2196384E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6177094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6020
  3.1337  0.2141  0.2141  0.4972  0.4972  0.3888  1.0892  1.0892  0.6063  0.6063
  0.6817  0.6817  1.0292  1.0292  0.9883  1.2893  1.2893  1.2758  1.5961  2.2366
  2.2366  1.7975  2.0792  2.0792  2.3151  2.3151  2.1422  2.4761  2.4761  2.6086
  2.5610  2.5610  2.4882  2.4882  2.3441  2.2710

  free energy =  -0.666087399607E+02  energy without entropy=  -0.666196251664E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1625
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5275: real time    0.5275
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6917: real time    0.6919

 eigenvalue-minimisations  :   142
 total energy-change (2. order) : 0.7359049E-06  (-0.5134662E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.6177094 magnetization 

  free energy =  -0.666087392248E+02  energy without entropy=  -0.666196235142E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0544: real time    0.0544
    FORLOC:  cpu time    0.0123: real time    0.0123
    FORNL :  cpu time    0.1657: real time    0.1657
    STRESS:  cpu time    0.4434: real time    0.4434
    FORCOR:  cpu time    0.1672: real time    0.1672
    FORHAR:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0253: real time    0.0253
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52861

 E6    (eV) :    -0.3641
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0053: real time    0.0053

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4760.96719  4783.24444 -5631.83057   134.50358     0.26552    -0.26997
  Hartree  4722.78938  4736.62576 -4574.21901    68.02402     0.12336    -0.12528
  E(xc)    -113.56269  -113.65512  -117.76439     0.49754     0.00066    -0.00064
  Local   -9831.37448 -9865.89220  9808.48997  -194.51409    -0.37700     0.38183
  n-local   -17.94078   -19.16545   -20.08956     1.20500    -0.00055     0.00072
  augment    -2.25907    -2.25949    -2.18117    -0.04324    -0.00003     0.00002
  Kinetic   439.53058   447.79613   528.09351   -15.16364    -0.01199     0.01299
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25419    -0.21131    -0.00134     0.05418     0.00010    -0.00013
  -------------------------------------------------------------------------------------
  Total     -32.72170   -24.13488    -0.12022    -5.43665     0.00008    -0.00045
  in kB     -93.55954   -69.00765    -0.34373   -15.54476     0.00022    -0.00129
  external pressure =      -54.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -54.30 kB
  Total+kin.   -93.556     -69.000      -0.343     -15.545       0.000      -0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13734637 eV

  energy  without entropy=      -67.14823066  energy(sigma->0) =      -67.14006744
  enthalpy is  TOTEN    =       -67.13731139 eV   P V=        0.00003497

 d Force = 0.1434870E-03[ 0.856E-04, 0.201E-03]  d Energy = 0.1416351E-03 0.185E-05
 d Force =-0.9583450E-01[-0.960E-01,-0.956E-01]  d Ewald  =-0.9583436E-01-0.141E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1619: real time    0.1619


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.137311  see above
  kinetic energy EKIN   =         0.002018
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.95 K)
  nose potential ES     =         4.601195
  nose kinetic   EPS    =         0.756691
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777408 eV

  maximum distance moved by ions :      0.23E-03

    WAVPRE:  cpu time    0.0360: real time    0.0360
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0372: real time    0.0372
     LOOP+:  cpu time    6.3571: real time    6.3613


--------------------------------------- Iteration    498(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1612: real time    0.1612
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6720: real time    0.6720
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8972: real time    0.8972

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.1256866E-03  (-0.7650744E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6177742 magnetization 

  free energy =  -0.666088656473E+02  energy without entropy=  -0.666197450761E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.6504: real time    0.6504
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0526: real time    0.0526
    MIXING:  cpu time    0.0300: real time    0.0300
    --------------------------------------------
      LOOP:  cpu time    0.8944: real time    0.8944

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.8635888E-05  (-0.1353324E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6177769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6106
  3.1870  0.1522  0.4454  0.4454  0.2966  0.4153  1.0033  1.0033  0.6348  0.6348
  1.4825  1.4825  0.9263  0.9263  0.8518  0.9093  1.0775  1.2044  1.2044  1.5999
  1.5999  2.3145  2.3145  1.8143  1.9868  2.1878  2.1878  2.1174  2.4353  2.4353
  2.6245  2.5662  2.5662  2.5586  2.4386  2.4386  2.4572  2.2773

  free energy =  -0.666088742832E+02  energy without entropy=  -0.666197471280E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1578: real time    0.1578
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7324: real time    0.7325
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0529: real time    0.0529
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    0.9740: real time    0.9741

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.1259354E-05  (-0.7250024E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6177777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5907
  0.9972  0.9972  0.1562  0.4603  0.4603  0.2877  3.0545  0.3840  0.9040  0.9040
  0.6524  0.6524  0.8267  0.8267  0.9141  1.2045  1.2045  1.0670  1.1365  1.6248
  1.6248  1.5948  2.3058  2.3058  1.8906  2.1603  2.1603  2.1799  2.1799  2.6350
  2.6350  2.4714  2.4714  2.3384  2.3384  2.5838  2.5004  2.5004  2.4461

  free energy =  -0.666088755426E+02  energy without entropy=  -0.666197478974E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1609: real time    0.1609
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5055: real time    0.5055
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0530: real time    0.0530
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.7494: real time    0.7495

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.1095850E-05  (-0.3822424E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6177771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6442
  0.1014  0.4087  0.4087  0.3549  0.6948  0.6948  0.5832  0.8392  0.8392  1.3167
  1.3167  0.8347  1.0703  1.0703  1.1220  1.3543  1.4812  2.1896  2.1896  2.8671
  2.5362  2.5362  2.6653  2.6653  2.2853  2.2853  2.0651  2.0651  2.5765  2.1278
  2.4103  2.4103  2.2766  2.4735  2.4314

  free energy =  -0.666088766384E+02  energy without entropy=  -0.666197488224E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1580
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5396: real time    0.5402
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6995: real time    0.7002

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.4411040E-06  (-0.1387132E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6177771 magnetization 

  free energy =  -0.666088770795E+02  energy without entropy=  -0.666197491352E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0552: real time    0.0552
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1717: real time    0.1723
    STRESS:  cpu time    0.4478: real time    0.4478
    FORCOR:  cpu time    0.1678: real time    0.1678
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0276: real time    0.0276
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52858

 E6    (eV) :    -0.3641
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4760.82291  4783.46491 -5631.83072   134.55170     0.23639    -0.24286
  Hartree  4722.77316  4736.69082 -4574.19915    68.06107     0.11061    -0.11147
  E(xc)    -113.56582  -113.65703  -117.76687     0.49757     0.00059    -0.00057
  Local   -9831.23185 -9866.14671  9808.46378  -194.59958    -0.33682     0.34105
  n-local   -17.94511   -19.16937   -20.09252     1.20673    -0.00036     0.00067
  augment    -2.25935    -2.26001    -2.18147    -0.04327    -0.00002     0.00003
  Kinetic   439.56807   447.79077   528.10243   -15.17418    -0.01049     0.01289
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25409    -0.21077    -0.00134     0.05429     0.00009    -0.00010
  -------------------------------------------------------------------------------------
  Total     -32.70972   -24.11504    -0.12351    -5.44567    -0.00001    -0.00037
  in kB     -93.52527   -68.95094    -0.35314   -15.57055    -0.00003    -0.00105
  external pressure =      -54.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -54.27 kB
  Total+kin.   -93.522     -68.943      -0.353     -15.571      -0.000      -0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13745762 eV

  energy  without entropy=      -67.14832968  energy(sigma->0) =      -67.14017564
  enthalpy is  TOTEN    =       -67.13742265 eV   P V=        0.00003497

 d Force = 0.1008648E-03[ 0.437E-04, 0.158E-03]  d Energy = 0.1112573E-03-0.104E-04
 d Force =-0.7603807E-01[-0.762E-01,-0.759E-01]  d Ewald  =-0.7603794E-01-0.128E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1639: real time    0.1639


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.137423  see above
  kinetic energy EKIN   =         0.002065
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.00 K)
  nose potential ES     =         4.609299
  nose kinetic   EPS    =         0.748640
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777418 eV

  maximum distance moved by ions :      0.22E-03

    WAVPRE:  cpu time    0.0362: real time    0.0362
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0378: real time    0.0378
     LOOP+:  cpu time    5.3868: real time    5.3883


--------------------------------------- Iteration    499(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1591: real time    0.1591
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6901: real time    0.6901
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0681: real time    0.0682
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.9256: real time    0.9256

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.8309638E-04  (-0.7604591E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6178265 magnetization 

  free energy =  -0.666089597348E+02  energy without entropy=  -0.666198234090E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1594: real time    0.1594
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6758: real time    0.6758
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0542: real time    0.0542
    MIXING:  cpu time    0.0258: real time    0.0258
    --------------------------------------------
      LOOP:  cpu time    0.9172: real time    0.9172

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.4882607E-05  (-0.1319245E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6178296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6386
  0.0969  0.3089  0.4246  0.4246  0.8055  0.8055  0.5402  1.4536  1.4536  0.6881
  0.9442  0.9442  0.8296  0.9576  0.9576  1.2283  1.2283  1.4664  2.1205  2.1205
  1.7251  2.8119  2.8119  2.5107  2.5107  2.1314  2.1314  2.7130  2.1571  2.2950
  2.2950  2.4032  2.4032  2.5566  2.5566  2.4755  2.3391

  free energy =  -0.666089646174E+02  energy without entropy=  -0.666198229999E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1589
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7752: real time    0.7753
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0272: real time    0.0272
    --------------------------------------------
      LOOP:  cpu time    1.0189: real time    1.0190

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.1068851E-05  (-0.7952168E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6178319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6280
  0.1018  0.3058  0.4129  0.4129  0.8038  0.8038  1.3344  1.3344  0.5408  0.6625
  0.8205  0.8403  0.8403  1.0534  1.0534  1.1593  1.1593  1.5434  1.5434  1.5758
  2.8741  2.8741  2.2482  2.2482  2.0781  2.0781  2.5132  2.5132  2.1444  2.1444
  2.6144  2.6144  2.5360  2.5360  2.4139  2.4139  2.3588  2.3588

  free energy =  -0.666089656863E+02  energy without entropy=  -0.666198240187E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1623: real time    0.1623
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5447: real time    0.5447
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7089: real time    0.7090

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1903031E-06  (-0.2460471E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6178319 magnetization 

  free energy =  -0.666089658766E+02  energy without entropy=  -0.666198246478E+02


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0554: real time    0.0554
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1699: real time    0.1699
    STRESS:  cpu time    0.4412: real time    0.4412
    FORCOR:  cpu time    0.1681: real time    0.1681
    FORHAR:  cpu time    0.0439: real time    0.0439
    MIXING:  cpu time    0.0288: real time    0.0288
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52855

 E6    (eV) :    -0.3641
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4760.68696  4783.65575 -5631.83083   134.55232     0.20633    -0.21472
  Hartree  4722.76665  4736.73692 -4574.18724    68.07917     0.09732    -0.09710
  E(xc)    -113.56805  -113.65812  -117.76851     0.49744     0.00051    -0.00050
  Local   -9831.10977 -9866.35417  9808.44780  -194.62294    -0.29518     0.29872
  n-local   -17.94814   -19.17339   -20.09518     1.20827    -0.00018     0.00060
  augment    -2.25956    -2.26042    -2.18171    -0.04328    -0.00001     0.00003
  Kinetic   439.59812   447.78681   528.11092   -15.17928    -0.00894     0.01268
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25405    -0.21012    -0.00134     0.05441     0.00009    -0.00008
  -------------------------------------------------------------------------------------
  Total     -32.70549   -24.09438    -0.12374    -5.45388    -0.00007    -0.00036
  in kB     -93.51318   -68.89187    -0.35379   -15.59402    -0.00021    -0.00103
  external pressure =      -54.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -54.25 kB
  Total+kin.   -93.510     -68.884      -0.353     -15.594      -0.001      -0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13751641 eV

  energy  without entropy=      -67.14837519  energy(sigma->0) =      -67.14023111
  enthalpy is  TOTEN    =       -67.13748144 eV   P V=        0.00003497

 d Force = 0.5946381E-04[ 0.341E-05, 0.116E-03]  d Energy = 0.5879130E-04 0.673E-06
 d Force =-0.5478349E-01[-0.549E-01,-0.546E-01]  d Ewald  =-0.5478338E-01-0.109E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1628: real time    0.1628


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.137481  see above
  kinetic energy EKIN   =         0.002071
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.00 K)
  nose potential ES     =         4.617360
  nose kinetic   EPS    =         0.740634
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777417 eV

  maximum distance moved by ions :      0.23E-03

    WAVPRE:  cpu time    0.0354: real time    0.0354
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0384: real time    0.0384
     LOOP+:  cpu time    4.7343: real time    4.7346


--------------------------------------- Iteration    500(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1643: real time    0.1643
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6564: real time    0.6564
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0557: real time    0.0557
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8849: real time    0.8849

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.5298841E-04  (-0.7447340E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6178668 magnetization 

  free energy =  -0.666090186747E+02  energy without entropy=  -0.666198650253E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1721: real time    0.1721
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.6899: real time    0.6900
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    0.9464: real time    0.9464

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.5123724E-05  (-0.1283258E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6178698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6658
  0.0998  0.6707  0.6707  0.4105  0.4105  0.5007  0.7100  0.7100  0.8914  0.8914
  0.9353  1.1188  1.1188  1.3936  1.3936  1.6962  1.6962  2.8937  2.8937  1.7865
  1.8365  2.5543  2.5543  2.6744  2.6056  2.6056  2.1465  2.1465  2.4426  2.4426
  2.2780  2.2780  2.2339  2.2339  2.3783

  free energy =  -0.666090237984E+02  energy without entropy=  -0.666198667705E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1676: real time    0.1676
    SETDIJ:  cpu time    0.0020: real time    0.0021
     EDDAV:  cpu time    0.7174: real time    0.7175
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0255: real time    0.0255
    --------------------------------------------
      LOOP:  cpu time    0.9715: real time    0.9716

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.1199604E-05  (-0.7655596E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6178713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6663
  0.0992  0.3276  0.3276  0.7280  0.7280  0.6108  0.6812  0.6812  1.0441  1.0441
  0.8269  0.9213  1.0616  1.0616  1.4440  1.4440  1.7283  1.7283  2.6331  2.6331
  2.8618  2.8618  2.1600  2.1600  2.0327  2.0327  2.6827  2.4539  2.4539  2.2374
  2.2374  2.5165  2.5165  2.2879  2.3695  2.3695

  free energy =  -0.666090249980E+02  energy without entropy=  -0.666198679220E+02


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1643: real time    0.1643
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5258: real time    0.5258
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6921: real time    0.6921

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2291063E-06  (-0.2084515E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.6178713 magnetization 

  free energy =  -0.666090252271E+02  energy without entropy=  -0.666198680873E+02


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -59.3875       2 -59.6343       3 -59.5641       4 -59.7901       5 -59.6289
       6 -59.3787       7 -59.7871       8 -59.5715
 
 
 
 E-fermi :  -3.8507     XC(G=0):  -1.9463     alpha+bet : -1.4309

 Fermi energy:        -3.8506539581

 k-point     1 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -21.7485      2.00000
      2     -19.9084      2.00000
      3     -17.1090      2.00000
      4     -16.8199      2.00000
      5     -15.9010      2.00000
      6     -13.7336      2.00000
      7     -11.9740      2.00000
      8     -11.1098      2.00000
      9     -10.0825      2.00000
     10      -9.6572      2.00000
     11      -8.5679      2.00000
     12      -7.7387      2.00000
     13      -7.4764      2.00000
     14      -7.4019      2.00000
     15      -5.5684      2.00000
     16      -4.8216      2.00000
     17      -3.3859      0.00664
     18      -1.2532      0.00000
     19       0.5700      0.00000
     20       0.8880      0.00000
     21       1.3119      0.00000
     22       1.7154      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.9053      2.00000
      2     -18.9005      2.00000
      3     -18.2545      2.00000
      4     -17.2494      2.00000
      5     -15.5012      2.00000
      6     -13.2950      2.00000
      7     -12.3901      2.00000
      8     -10.3336      2.00000
      9      -9.7938      2.00000
     10      -9.6125      2.00000
     11      -8.9571      2.00000
     12      -7.9805      2.00000
     13      -7.8313      2.00000
     14      -6.9037      2.00000
     15      -5.4302      2.00000
     16      -5.1651      2.00000
     17      -3.6836     -0.09111
     18      -1.4758      0.00000
     19       0.5188      0.00000
     20       0.7721      0.00000
     21       1.3095      0.00000
     22       1.4401      0.00000

 k-point     3 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -21.6132      2.00000
      2     -19.8453      2.00000
      3     -18.5090      2.00000
      4     -15.9989      2.00000
      5     -15.5286      2.00000
      6     -12.7496      2.00000
      7     -11.9652      2.00000
      8     -11.2724      2.00000
      9     -10.2490      2.00000
     10      -9.3464      2.00000
     11      -9.3283      2.00000
     12      -8.2787      2.00000
     13      -7.5637      2.00000
     14      -7.2474      2.00000
     15      -6.7502      2.00000
     16      -4.0120      2.08433
     17      -3.1934      0.00014
     18      -0.6234      0.00000
     19       0.5960      0.00000
     20       0.9435      0.00000
     21       1.2003      0.00000
     22       1.7367      0.00000

 k-point     4 :      -0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -21.1892      2.00000
      2     -20.7723      2.00000
      3     -17.9301      2.00000
      4     -16.0594      2.00000
      5     -14.5376      2.00000
      6     -13.7488      2.00000
      7     -12.5133      2.00000
      8     -11.4000      2.00000
      9     -10.2221      2.00000
     10      -8.8598      2.00000
     11      -8.7661      2.00000
     12      -8.5131      2.00000
     13      -7.9794      2.00000
     14      -7.5351      2.00000
     15      -6.2682      2.00000
     16      -4.6469      2.00000
     17      -1.9798      0.00000
     18      -0.8527      0.00000
     19       1.1948      0.00000
     20       1.2389      0.00000
     21       1.6133      0.00000
     22       1.9400      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.280  13.672   0.001  -0.000   0.000  -0.003   0.000  -0.000
 13.672  18.183   0.001  -0.000   0.000  -0.004   0.000  -0.000
  0.001   0.001  -4.420  -0.000  -0.002   8.656   0.000   0.003
 -0.000  -0.000  -0.000  -4.411  -0.000   0.000   8.643   0.000
  0.000   0.000  -0.002  -0.000  -4.414   0.003   0.000   8.646
 -0.003  -0.004   8.656   0.000   0.003 -19.093  -0.000  -0.004
  0.000   0.000   0.000   8.643   0.000  -0.000 -19.075  -0.000
 -0.000  -0.000   0.003   0.000   8.646  -0.004  -0.000 -19.077
 total augmentation occupancy for first ion, spin component:           1
  6.197  -2.518   0.168   0.000  -0.051   0.028   0.000  -0.012
 -2.518   1.101  -0.109  -0.000   0.026  -0.015  -0.000   0.008
  0.168  -0.109   1.606   0.000   0.044   0.147   0.000   0.008
  0.000  -0.000   0.000   1.138   0.000   0.000   0.055   0.000
 -0.051   0.026   0.044   0.000   1.488   0.008   0.000   0.120
  0.028  -0.015   0.147   0.000   0.008   0.015   0.000   0.001
  0.000  -0.000   0.000   0.055   0.000   0.000   0.003   0.000
 -0.012   0.008   0.008   0.000   0.120   0.001   0.000   0.011


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0557: real time    0.0557
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    0.1648: real time    0.1648
    STRESS:  cpu time    0.4467: real time    0.4467
    FORCOR:  cpu time    0.1671: real time    0.1671
    FORHAR:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0253: real time    0.0253
    OFIELD:  cpu time    0.0000: real time    0.0000

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.52852

 E6    (eV) :    -0.3640
 E8    (eV) :    -0.1645
 % E8        : 31.12
    FORVDW:  cpu time    0.0052: real time    0.0052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.38235     9.38235     9.38235
  Ewald    4760.56454  4783.81065 -5631.83090   134.50351     0.17556    -0.18569
  Hartree  4722.76145  4736.76432 -4574.17994    68.07832     0.08362    -0.08241
  E(xc)    -113.56966  -113.65870  -117.76960     0.49718     0.00043    -0.00043
  Local   -9831.00245 -9866.51082  9808.43824  -194.58225    -0.25244     0.25532
  n-local   -17.94994   -19.17699   -20.09709     1.20954    -0.00001     0.00054
  augment    -2.25969    -2.26071    -2.18188    -0.04326    -0.00001     0.00004
  Kinetic   439.62054   447.78239   528.11605   -15.17832    -0.00737     0.01233
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.25407    -0.20937    -0.00134     0.05453     0.00009    -0.00006
  -------------------------------------------------------------------------------------
  Total     -32.70693   -24.07688    -0.12411    -5.46074    -0.00011    -0.00037
  in kB     -93.51731   -68.84183    -0.35486   -15.61362    -0.00032    -0.00104
  external pressure =      -54.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -54.23 kB
  Total+kin.   -93.514     -68.833      -0.354     -15.614      -0.001      -0.001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      560.35
      direct lattice vectors                 reciprocal lattice vectors
     6.524185868  0.000000000  0.000000000     0.153275829 -0.117696809  0.000000000
     3.262092934  4.248203535  0.000000000     0.000000000  0.235393618  0.000000000
     0.000000000  0.000000000 20.217467936     0.000000000  0.000000000  0.049462178

  length of vectors
     6.524185868  5.356163140 20.217467936     0.193251180  0.235393618  0.049462178


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.623E+02 0.247E+02 0.196E+00   0.622E+02 -.258E+02 -.194E+00   0.566E-01 0.105E+01 -.694E-03   -.216E-02 -.275E-03 0.353E-03
   -.788E+02 0.561E+02 -.133E+00   0.787E+02 -.569E+02 0.135E+00   0.177E+00 0.895E+00 -.104E-01   0.105E-03 -.557E-03 0.562E-03
   -.513E+02 0.863E+02 0.147E+00   0.524E+02 -.859E+02 -.145E+00   -.123E+01 -.382E+00 0.389E-02   0.286E-03 0.181E-02 0.293E-03
   -.477E+02 0.393E+02 0.312E+00   0.485E+02 -.396E+02 -.320E+00   -.703E+00 0.281E+00 0.211E-01   0.199E-03 -.569E-03 0.520E-03
   0.797E+02 -.547E+02 -.378E+00   -.796E+02 0.555E+02 0.389E+00   -.153E+00 -.999E+00 -.273E-01   0.935E-04 0.111E-02 0.321E-03
   0.610E+02 -.253E+02 0.393E+00   -.609E+02 0.264E+02 -.408E+00   -.709E-01 -.995E+00 0.331E-01   -.480E-03 0.397E-03 0.680E-03
   0.474E+02 -.397E+02 -.553E+00   -.482E+02 0.400E+02 0.575E+00   0.703E+00 -.196E+00 -.479E-01   -.651E-03 -.227E-02 0.527E-03
   0.519E+02 -.867E+02 0.142E-01   -.532E+02 0.863E+02 -.319E-01   0.123E+01 0.392E+00 0.267E-01   -.193E-03 0.221E-02 0.690E-03
 -----------------------------------------------------------------------------------------------
   -.621E-02 -.451E-01 -.298E-02   0.000E+00 -.284E-13 -.902E-16   0.925E-02 0.430E-01 -.145E-02   -.281E-02 0.186E-02 0.395E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.56228      0.85803     10.10316         0.000164      0.012079      0.001081
      2.30788      2.12246     10.10409         0.089132     -0.061259     -0.008328
      3.54895      3.10129     10.10344        -0.031051     -0.030349      0.006012
      4.99655      3.57456     10.10292         0.132264      0.020925      0.013273
      5.84515      0.01174     10.10470        -0.072714     -0.173099     -0.015538
      6.59213      1.26709     10.10298         0.039079      0.100578      0.019300
      6.41795      2.79624     10.10529        -0.094613      0.079051     -0.026076
      7.86679      3.27535     10.10406        -0.062020      0.051875      0.009791
 -----------------------------------------------------------------------------------
    total drift:                                0.000242     -0.000198     -0.000485


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.13754291 eV

  energy  without entropy=      -67.14838577  energy(sigma->0) =      -67.14025363
  enthalpy is  TOTEN    =       -67.13750794 eV   P V=        0.00003497

 d Force = 0.2676414E-04[-0.256E-04, 0.791E-04]  d Energy = 0.2649680E-04 0.267E-06
 d Force =-0.3240279E-01[-0.325E-01,-0.323E-01]  d Ewald  =-0.3240271E-01-0.856E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1593: real time    0.1593


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         533289179               48                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -67.137508  see above
  kinetic energy EKIN   =         0.002046
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.98 K)
  nose potential ES     =         4.625378
  nose kinetic   EPS    =         0.732670
  ---------------------------------------------------
  total energy   ETOTAL =       -61.777415 eV

  maximum distance moved by ions :      0.22E-03


 mean value of Nose-termostat <S>:     7.409 mean value of <T> :     1.694
 mean temperature <T/S>/<1/S>  :     1.693

    WAVPRE:  cpu time    0.0348: real time    0.0349
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0376: real time    0.0376
    POTLOK:  cpu time    0.1696: real time    0.1696
    EDDIAG:  cpu time    0.1007: real time    0.1007
     LOOP+:  cpu time    4.9194: real time    4.9197
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   110491. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       7192. kBytes
   fftplans  :      22444. kBytes
   grid      :      37601. kBytes
   one-center:         24. kBytes
   wavefun   :      13230. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     3534.246
                            User time (sec):     3476.717
                          System time (sec):       57.529
                         Elapsed time (sec):     3536.612
  
                   Maximum memory used (kb):      278484.
                   Average memory used (kb):          N/A
  
                          Minor page faults:     26969747
                          Major page faults:           11
                 Voluntary context switches:         1064
